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 | 3052 | 3028 | 75 | A1 | 2953 | from fit | ||
2 | A1 | 2980 | 2957 | 85 | A1 | 2872 | |||
3 | A1 | 2900 | 2878 | 16 | A1 | 2862 | |||
4 | A1 | 1536 | 1524 | 32 | A1 | 1492 | |||
5 | A1 | 1511 | 1499 | 45 | A1 | 1454 | |||
6 | A1 | 1422 | 1411 | -8 | A1 | 1419 | |||
7 | A1 | 1412 | 1401 | 30 | A1 | 1371 | |||
8 | A1 | 1144 | 1135 | -9 | A1 | 1144 | |||
9 | A1 | 1011 | 1004 | -74 | A1 | 1078 | |||
10 | A1 | 791 | 785 | -63 | A1 | 848 | |||
11 | A1 | 419 | 416 | -27 | A1 | 443 | |||
12 | A1 | 184 | 182 | -58 | A1 | 240 | |||
13 | A2 | 3063 | 3040 | 60 | A2 | 2980 | |||
14 | A2 | 2923 | 2901 | -34 | A2 | 2935 | |||
15 | A2 | 1492 | 1481 | 28 | A2 | 1453 | |||
16 | A2 | 1267 | 1257 | -19 | A2 | 1276 | |||
17 | A2 | 1139 | 1130 | -5 | A2 | 1135 | |||
18 | A2 | 828 | 822 | 28 | A2 | 794 | |||
19 | A2 | 240 | 239 | 9 | A2 | 230 | |||
20 | A2 | 99 | 98 | -39 | A2 | 137 | |||
21 | B1 | 3063 | 3040 | 59 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 2923 | 2901 | -35 | B1 | 2936 | |||
23 | B1 | 1492 | 1481 | 28 | B1 | 1453 | |||
24 | B1 | 1270 | 1260 | -18 | B1 | 1278 | |||
25 | B1 | 1171 | 1162 | -8 | B1 | 1170 | |||
26 | B1 | 837 | 831 | 8 | B1 | 823 | |||
27 | B1 | 241 | 239 | -6 | B1 | 245 | |||
28 | B1 | 96 | 95 | -31 | B1 | 126 | |||
29 | B2 | 3051 | 3028 | 75 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 2979 | 2957 | 85 | B2 | 2872 | |||
31 | B2 | 2889 | 2867 | 7 | B2 | 2860 | |||
32 | B2 | 1521 | 1509 | 28 | B2 | 1481 | |||
33 | B2 | 1506 | 1495 | 41 | B2 | 1454 | |||
34 | B2 | 1418 | 1408 | 27 | B2 | 1381 | |||
35 | B2 | 1351 | 1341 | -13 | B2 | 1354 | |||
36 | B2 | 1093 | 1085 | -45 | B2 | 1130 | |||
37 | B2 | 1031 | 1023 | -24 | B2 | 1047 | |||
38 | B2 | 915 | 908 | -15 | B2 | 923 | |||
39 | B2 | 414 | 411 | -30 | B2 | 441 |
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.