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 | A' | 3261 | 3079 | 19 | A' | 3060 | |||
2 | A' | 3201 | 3023 | -37 | A' | 3060 | |||
3 | A' | 3183 | 3006 | -9 | A' | 3015 | |||
4 | A' | 3175 | 2999 | 1 | A' | 2998 | |||
5 | A' | 3167 | 2990 | -8 | A' | 2998 | |||
6 | A' | 3156 | 2980 | 42 | A' | 2938 | |||
7 | A' | 3065 | 2894 | -25 | A' | 2919 | |||
8 | A' | 1773 | 1674 | 18 | A' | 1656 | |||
9 | A' | 1698 | 1604 | 2 | A' | 1602 | |||
10 | A' | 1545 | 1459 | 14 | A' | 1445 | |||
11 | A' | 1510 | 1426 | -9 | A' | 1435 | |||
12 | A' | 1471 | 1389 | -2 | A' | 1391 | |||
13 | A' | 1428 | 1349 | -8 | A' | 1357 | |||
14 | A' | 1355 | 1279 | -21 | A' | 1300 | |||
15 | A' | 1322 | 1249 | -5 | A' | 1254 | |||
16 | A' | 1218 | 1150 | -19 | A' | 1169 | |||
17 | A' | 1091 | 1030 | 5 | A' | 1025 | |||
18 | A' | 988 | 933 | -31 | A' | 964 | |||
19 | A' | 912 | 861 | 21 | A' | 840 | |||
20 | A' | 622 | 587 | -40 | A' | 627 | |||
21 | A' | 393 | 371 | -31 | A' | 402 | |||
22 | A' | 229 | 216 | 72 | A' | 144 | |||
23 | A" | 3120 | 2946 | -29 | A" | 2975 | |||
24 | A" | 1534 | 1448 | -23 | A" | 1471 | |||
25 | A" | 1092 | 1031 | 22 | A" | 1009 | |||
26 | A" | 1023 | 966 | -31 | A" | 997 | |||
27 | A" | 977 | 923 | 2 | A" | 921 | |||
28 | A" | 921 | 870 | -36 | A" | 906 | |||
29 | A" | 799 | 754 | -19 | A" | 773 | |||
30 | A" | 635 | 600 | -27 | A" | 627 | |||
31 | A" | 353 | 333 | -123 | A" | 456 | |||
32 | A" | 116 | 109 | -62 | A" | 171 | |||
33 | A" | 102 | 97 |
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.