Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 3171 | 3021 | 32 | A1 | 2989 | |||
2 | A1 | 3149 | 3000 | 59 | A1 | 2941 | |||
3 | A1 | 3046 | 2902 | -9 | A1 | 2911 | |||
4 | A1 | 1756 | 1673 | 12 | A1 | 1661 | |||
5 | A1 | 1508 | 1437 | -33 | A1 | 1470 | |||
6 | A1 | 1453 | 1384 | -32 | A1 | 1416 | |||
7 | A1 | 1421 | 1354 | -12 | A1 | 1366 | |||
8 | A1 | 1087 | 1035 | -29 | A1 | 1064 | |||
9 | A1 | 829 | 790 | -11 | A1 | 801 | |||
10 | A1 | 388 | 370 | -13 | A1 | 383 | |||
11 | A2 | 3106 | 2959 | -11 | A2 | 2970 | |||
12 | A2 | 1483 | 1412 | -47 | A2 | 1459 | |||
13 | A2 | 1025 | 976 | -100 | A2 | 1076 | |||
14 | A2 | 709 | 675 | A2 | assignment questionable (listed as 981) | ||||
15 | A2 | 137 | 130 | -63 | A2 | 193 | |||
16 | B1 | 3108 | 2961 | 16 | B1 | 2945 | |||
17 | B1 | 1503 | 1431 | -13 | B1 | 1444 | |||
18 | B1 | 1113 | 1060 | -19 | B1 | 1079 | |||
19 | B1 | 933 | 888 | -2 | B1 | 890 | |||
20 | B1 | 448 | 427 | -2 | B1 | 429 | |||
21 | B1 | 192 | 183 | -13 | B1 | 196 | |||
22 | B2 | 3258 | 3104 | 18 | B2 | 3086 | |||
23 | B2 | 3147 | 2998 | 18 | B2 | 2980 | |||
24 | B2 | 3042 | 2898 | 5 | B2 | 2893 | |||
25 | B2 | 1484 | 1414 | -44 | B2 | 1458 | |||
26 | B2 | 1426 | 1359 | -22 | B2 | 1381 | |||
27 | B2 | 1310 | 1248 | -34 | B2 | 1282 | |||
28 | B2 | 994 | 947 | -96 | B2 | 1043 | |||
29 | B2 | 967 | 921 | -53 | B2 | 974 | |||
30 | B2 | 446 | 425 | -5 | B2 | 430 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.