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 | 3233 | 3008 | 55 | A1 | 2953 | from fit | ||
2 | A1 | 3146 | 2927 | 55 | A1 | 2872 | |||
3 | A1 | 3078 | 2864 | 2 | A1 | 2862 | |||
4 | A1 | 1608 | 1496 | 4 | A1 | 1492 | |||
5 | A1 | 1567 | 1458 | 4 | A1 | 1454 | |||
6 | A1 | 1517 | 1411 | -8 | A1 | 1419 | |||
7 | A1 | 1459 | 1357 | -14 | A1 | 1371 | |||
8 | A1 | 1228 | 1143 | -1 | A1 | 1144 | |||
9 | A1 | 1106 | 1029 | -49 | A1 | 1078 | |||
10 | A1 | 895 | 833 | -15 | A1 | 848 | |||
11 | A1 | 454 | 422 | -21 | A1 | 443 | |||
12 | A1 | 198 | 185 | -55 | A1 | 240 | |||
13 | A2 | 3241 | 3016 | 36 | A2 | 2980 | |||
14 | A2 | 3109 | 2893 | -42 | A2 | 2935 | |||
15 | A2 | 1551 | 1443 | -10 | A2 | 1453 | |||
16 | A2 | 1337 | 1244 | -32 | A2 | 1276 | |||
17 | A2 | 1216 | 1131 | -4 | A2 | 1135 | |||
18 | A2 | 841 | 782 | -12 | A2 | 794 | |||
19 | A2 | 264 | 245 | 15 | A2 | 230 | |||
20 | A2 | 93 | 86 | -51 | A2 | 137 | |||
21 | B1 | 3242 | 3016 | 35 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3108 | 2892 | -44 | B1 | 2936 | |||
23 | B1 | 1551 | 1443 | -10 | B1 | 1453 | |||
24 | B1 | 1344 | 1251 | -27 | B1 | 1278 | |||
25 | B1 | 1250 | 1163 | -7 | B1 | 1170 | |||
26 | B1 | 854 | 795 | -28 | B1 | 823 | |||
27 | B1 | 271 | 252 | 7 | B1 | 245 | |||
28 | B1 | 110 | 102 | -24 | B1 | 126 | |||
29 | B2 | 3233 | 3008 | 55 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3146 | 2927 | 55 | B2 | 2872 | |||
31 | B2 | 3068 | 2855 | -5 | B2 | 2860 | |||
32 | B2 | 1590 | 1480 | -1 | B2 | 1481 | |||
33 | B2 | 1566 | 1457 | 3 | B2 | 1454 | |||
34 | B2 | 1480 | 1377 | -4 | B2 | 1381 | |||
35 | B2 | 1434 | 1335 | -19 | B2 | 1354 | |||
36 | B2 | 1225 | 1139 | 9 | B2 | 1130 | |||
37 | B2 | 1140 | 1061 | 14 | B2 | 1047 | |||
38 | B2 | 983 | 914 | -9 | B2 | 923 | |||
39 | B2 | 442 | 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.