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 | 3269 | 3068 | -16 | A1 | 3084 | |||
2 | A1 | 3257 | 3057 | 3 | A1 | 3054 | |||
3 | A1 | 3236 | 3038 | 7 | A1 | 3031 | |||
4 | A1 | 1695 | 1591 | 5 | A1 | 1586 | |||
5 | A1 | 1561 | 1465 | -18 | A1 | 1483 | |||
6 | A1 | 1237 | 1161 | -13 | A1 | 1174 | |||
7 | A1 | 1152 | 1082 | -10 | A1 | 1092 | |||
8 | A1 | 1073 | 1007 | -18 | A1 | 1025 | |||
9 | A1 | 1029 | 966 | -38 | A1 | 1003 | |||
10 | A1 | 732 | 687 | -19 | A1 | 706 | |||
11 | A1 | 428 | 402 | -15 | A1 | 417 | |||
12 | A2 | 920 | 863 | -98 | A2 | 961 | |||
13 | A2 | 841 | 789 | -43 | A2 | 832 | |||
14 | A2 | 408 | 383 | -20 | A2 | 403 | |||
15 | B1 | 914 | 858 | -123 | B1 | 981 | |||
16 | B1 | 877 | 823 | -79 | B1 | 902 | |||
17 | B1 | 742 | 697 | -44 | B1 | 741 | |||
18 | B1 | 542 | 509 | -176 | B1 | 685 | |||
19 | B1 | 467 | 438 | -29 | B1 | 467 | |||
20 | B1 | 191 | 179 | -19 | B1 | 198 | |||
21 | B2 | 3266 | 3065 | -33 | B2 | 3098 | |||
22 | B2 | 3245 | 3046 | -21 | B2 | 3067 | |||
23 | B2 | 1690 | 1586 | -12 | B2 | 1598 | |||
24 | B2 | 1522 | 1428 | -20 | B2 | 1448 | |||
25 | B2 | 1369 | 1285 | -41 | B2 | 1326 | |||
26 | B2 | 1308 | 1228 | -42 | B2 | 1271 | |||
27 | B2 | 1209 | 1135 | -22 | B2 | 1157 | |||
28 | B2 | 1131 | 1061 | -7 | B2 | 1068 | |||
29 | B2 | 636 | 597 | -18 | B2 | 615 | |||
30 | B2 | 303 | 285 | -10 | B2 | 295 |
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.