| | Vibrational assignments/vibrating atoms | Theory | Experiment |
| | ν(NCHN)/(C1-H1) | 3460 | 3400 | | νas(NH2)/(N3B-H3B, H′3B-N3B) | 3412 | | νs(NH2)/(N3B-H3B, H′3B-N3B) | 3345 | | νas(CH2)/(C9B-H9B, H′9B-C9B) | 3327 | 3192–2720 | | νs(CH2) + νs(CH2)/(C1-H5, H′5-C1), (C9B-H9B, H′9B-C9B) | 3270 | | ν (CH2)/(C4-H′4) | 3263 | | ν (CH2)/(C8B-H8B) | 3226 | | νas(CH2)/(C5-H5, H′5-C5) | 3221 | | νs(CH2)/(C5-H5, H′5-C5) | 3157 | | ν(CH)/(C3-H3) | 3087 | | ν(CH)/(C2-H2) | 2946 | | νas(CH2)/(C6B-H6B, H′6B-C6B) | 2843 | | νs(CH2)/(C6B-H6B, H′6B-C6B) | 2795 | | νas(CH3)/(C10B-H10B, H′10B-C10B) | 2784 | | νas(CH3)/(C10B-H10B, H″10B-C10B) | 2783 | | νs(CH3)/(C10B-H10B, H′10B-C10B, H″10B-C10B) | 2731 | | ν(CH2)/(C8B-H′8B) | 2606 | 2618 | | ν(CO)/(C7B-O1B) | 1707 | 1753 | | ν(CN) + δ(CH) + ν(C=C)/(C1-N2), (C2-H2), (C2-C3) | 1652 | 1645 | | ν(CN) + ν(C=C)/(C1-N1), (C2-C3) | 1619 | | δsc(NH2)/(C3B-H3B, H′3B-C3B) | 1606 | | νs(CN) + ν(NC)/(N2-C1,C1-N1), (N2-C2) | 1494 | 1561 | | δsc(CH3) + δ(CH3)/(C10B-H10B, C10B-H″10B), (C10B-H′10B) | 1464 | 1528 | | δsc(CH2)/(C8B-H8B, H′8B-C8B) | 1462 | | δsc(CH3) + δ(CH3)/(C10B-H′10B, C10B-H″10B), (C10B-H10B) | 1451 | 1473 | | δsc(CH2)/(C6B-H6B, H′6B-C6B) | 1441 | | δsc(CH2) + γw(CH3)/(C9B-H9B, H′9B-C9B), (C10B-H10B, C10B-H′10B) | 1415 | 1465 | | δsc(CH2)/(C5-H5, H′5-C5) | 1381 | 1458 | | γw(CH2) + δsc(CH2)/(C8B-H8B, H′8B-C8B), (C4-H4, H′4-C4) | 1372 | | γw(CH2) + δsc(CH2)/(C6B-H6B, H′6B-C6B), (C4-H4, H′4-C4) | 1352 | 1394 | | νs(CN) + γt(CH2)/(C4-N2, N1-C5), (C6B-H6B, H′6B-C6B), (C5-H5, H′5-C5) | 1319 | 1300 | | γw(CH2)/(C9B-H9B, H′9B-C9B) | 1309 | | γt(NH2) + γt(CH2)/(N3B-H3B, H′3B-N3B), (C6B-H6B, H′6B-C6B) | 1296 | 1242 | | δ(NCHN) + δr(CH)/(C1-H1), (C2-H2, C3-H3) | 1282 | | νas(CO) + γw(CH2)/(C7B-O2B, O2B-C9B), (C5-H5, H′5-C5), (C9B-H9B, H′9B-C9B) | 1248 | 1214 | | νas(CO) + γw(CH3)/(C7B-O2B, O2B-C9B), (C10B-H10B, C10B-H″10B) | 1198 | 1183 | | νas(CC) + ν(CO) + νs(CN)/(C8B-C6B, C6B-C4), (C3B-O2B), (C4-N2, N1-C5) | 1123 | 1118 | | νs(CO) + ν(CC) + δ(NCHN)/(C7B-O2B, O2B-C9B), (C9B-C10B), (C7B-C5), (C1-H1) | 1069 | 1097 | | γw(NH2) + δr(CH2)/(N3B-H3B, H′3B-N3B), (C8B-H8B, H′8B-C8B) | 1011 | 1039 | | γw(NH2) + ν(CC)/(N3B-H3B, H′3B-N3B) + (C6B-C4) | 869 | 931 | | ν(CC) + γw(CH3) + ν(CO)/(C5-C7B), (C10B-H10B, C10B-H′10B), (C7B-O2B) | 860 | 852 | | γw(NH2) + ν(CC)/(N3B-H3B, H′3B-N3B), (C4-C6B) | 824 | 787 | | γ(NCHN) + γw(CH)/(C1-H1), (C2-H2, C3-H3) | 797 | 765 | | γw(CH) + γt(NH2) + γt(CN)/(C2-H2, C3-H3), (N3B-H3B, H′3B-N3B), (N1-C5) | 759 | 700 | | γt(NH2) γt(CN) + γ(NCHN)/(N3B-H3B, H′3B-N3B), (N2-C4), (C1-H1) | 722 | 652 | | γt(CH2) + δ(CC)/(C8B-H8B, H′8B-C8B), (C6B-H6B, H′6B-C6B), (C5-C7B) | 665 | 636 | | γt(CH2) + δ(CC)/(C6B-H6B, H′6B-C6B) + (C6B-C4) + (C5-C7B) | 626 | 592 | | γt(C=C)/(N2-C2, C3-N1) | 603 | | Γ(NCHN)/(C1-H1) | 534 | 534 |
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ν, stretching; δ, in-plane bending; γ, out-of-plane bending; s, symmetric; as, asymmetric; sc, scissoring; r, rocking; t, twisting; w, wagging.
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