| | Vibrational assignments/vibrating atoms | Theory | Experiment |
| | ν(OH)/(O2D-H2D) | 3590 | 3423 | | νas(NH2)/(N3D-H3D, H′3D-N3D) | 3446 | | ν(CH2)/(C4-H4) | 3381 | 3222–2666 | | νs(NH2)/(N3D-H3D, H′3D-N3D) | 3370 | | ν(CH2)/(C5-H5) | 3154 | | ν(CH2)/(C8D-H8D) | 3152 | — | | ν(NCHN)/(C1-H1) | 2995 | | ν(CH2)/(C6D-H6D) | 2890 | | νs(CH)/(C2-H2, H3-C3) | 2857 | | νas(CH2)/(C7D-H7D, H′7D-C7D) | 2850 | | νas(CH) + νs(CH2)/(C2-H2, H3-C3), (C5-H5, H′5-C5) | 2828 | | νs(CH2)/(C7D-H7D, H′7D-C7D) | 2789 | | ν(CH2)/(C4-H′4) | 2752 | | ν(CH2)/(C8D-H′8D) | 2709 | | ν(COOH)/(C9D-O1D) | 1728 | 1745 | | νs(CN) + ν(C=C)/(C1-N1, N2-C1), (C2-C3) | 1668 | 1642 | | νas(CN) + δr(CH)/(C1-N1, N2-C1), (C2-H2, H3-C3) | 1601 | 1585 | | δsc(NH2)/(N3D-H3D, H′3D-N3D) | 1582 | | νs(CN)/(C1-N1, N2-C1) | 1468 | 1470 | | δsc(CH2)/(C6D-H6D, H′6D-C6D) | 1454 | | δsc(CH2)/(C8D-H8D, H′8D-C8D) | 1443 | 1419 | | δsc(CH2) + γw(CH2)/(C5-H5, H′5-C5), (C7D-H7D, H′7D-C7D) | 1430 | | δsc(CH2)/(C4-H4, H′4-C4) | 1423 | | γw(CH2) + ν(CC) + ν(CO)/(C7D-H7D, H′7D-C7D), (C7D-C9D) + (C9D-O2D) | 1417 | 1354 | | δsc(CH2)/(C7D-H7D, H′7D-C7D) | 1404 | | δ(NCHN) + δr(CH)/(C1-H1), (C2-H2, H3-C3) | 1372 | | γw(CH2) + ν(CC)/(C4-H4,H′4-C4), (C6D-H6D, H′6D-C6D), (C6D-C8D) | 1369 | | γw(CH2) + γt(NH2)/(C4-H4, H′4-C4), (C6D-H6D,H′6D-C6D), (N3D-H3D,H′3D-N3D) | 1348 | 1318 | | γw(CH2)/(C5-H5, H′5-C5), (C7D-H7D, H′7D-C7D) | 1344 | | δr(CH) + γt(CH2) + γw(CH2)/(C2-H2, H3-C3), (C5-H5, H′5-C5), (C8D-H8D, H′8D-C8D) | 1314 | 1297 | | δ(NCHN) + δr(CH) + δ(OH)/(C1-H1), (C2-H2, H3-C3), (O2D-H2D) | 1298 | | γw(CH2) + δ(OH)/(C7D-H7D, H′7D-C7D), (O2D-H2D) | 1283 | | γt(NH2) + γt(CH2)/(N3D-H3D, H′3D-N3D), (C6D-H6D, H′6D-C6D) | 1266 | 1225 | | γt(NH2)/(N3D-H3D, H′3D-N3D) | 1209 | | δsc(CH) + δ(CH) + γt(CH2)/(C2-H2, H3-C3), (C1-H1), (C4-H4, H′4-C4) | 1178 | 1174 | | δsc(CH)/(C2-H2, H3-C3) | 1148 | 1119 | | δ(NCHN) + γw(CH2) + δ(OH)/(C1-H1), (C7D-H7D,H′7D-C7D), (O2D-H2D) | 1139 | | δ(NCHN) + γt(CH2) + γt(NH2)/(C1-H1), (C5-H5, H′5-C5), (N3D-H3D, H′3D-N3D) | 1111 | 1098 | | γt(NH2) + δsc(CH) + νas(CN)/(N3D-H3D, H′3D-N3D), (C2-H2,H3-C3), (C4-N2, N1-C5) | 1070 | 1069 | | ν(CC)/(C5-C7D) | 1037 | 1033 | | γw(NH2) + ν(CC) + ν(CN)/(N3D-H3D,H′3D-N3D), (C6D-C4), (C4-N2) | 1034 | | γt(CH)/(C2-H2,H3-C3) | 973 | 976 | | γw(CH2) + δr(CH2) + δ(OH)/(C7D-H7D,H′7D-C7D), (C5-H5, H′5-C5), (O2D-H2D) | 960 | | γt(NH2) + ν(CC)/(N3D-H3D, H′3D-N3D), (C6D-C8D) | 948 | | γ(NCHN) + γw(CH)/(C1-H1), (C2-H2,H3-C3) | 918 | 954 | | γt(NH2) + ν(CN) + δr(CH2)/(N3D-H3D, H′3D-N3D), (N3D-C8D), (C6D-H6D, H′6D-C6D) | 818 | 846 | | νs(CC) + ν(CO) + δ(OH)/(C5-C7D,C7D-C9D), (C9D-O2D), (O2D-H2D) | 801 | 767 | | γt(C=C) + δ(OH)/(C2-C3), (O2D-H2D) | 663 | 637 | | δ(OH) + δr(CH2)/(O2D-H2D), (C7D-H7D, H′7D-C7D) | 530 | — |
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