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 | 3242 | 3111 | 31 | A | 3080 | A1 | ||
2 | A | 3162 | 3034 | 22 | A | 3012 | A1 | ||
3 | A | 3152 | 3024 | 12 | A | 3012 | A1 | ||
4 | A | 3035 | 2912 | 12 | A | 2900 | A1 | ||
5 | A | 1708 | 1639 | -5 | A | 1644 | A1 | ||
6 | A | 1487 | 1427 | -6 | A | 1433 | A1 | ||
7 | A | 1461 | 1402 | -11 | A | 1413 | A1 | ||
8 | A | 1329 | 1275 | -20 | A | 1295 | A1 | ||
9 | A | 1272 | 1220 | -43 | A | 1263 | A2 | ||
10 | A | 1093 | 1048 | -72 | A | 1120 | A1 | ||
11 | A | 1037 | 995 | 0 | A | 995 | A2 | ||
12 | A | 955 | 916 | -2 | A | 918 | A2 | ||
13 | A | 921 | 884 | 8 | A | 876 | A1 | ||
14 | A | 686 | 658 | 96 | A | 562 | A2 | ||
15 | A | 374 | 359 | -62 | A | 421 | A1 | ||
16 | A | 303 | 291 | 154 | A | 137 | A2 | ||
17 | A | 90 | 86 | -16 | A | 102 | A1 | ||
18 | B | 3242 | 3111 | 31 | B | 3080 | B1 | ||
19 | B | 3161 | 3033 | 21 | B | 3012 | B1 | ||
20 | B | 3152 | 3024 | 12 | B | 3012 | B1 | ||
21 | B | 3078 | 2953 | -29 | B | 2982 | B2 | ||
22 | B | 1694 | 1626 | -14 | B | 1640 | B1 | ||
23 | B | 1464 | 1404 | -9 | B | 1413 | B1 | ||
24 | B | 1336 | 1282 | -32 | B | 1314 | B1 | ||
25 | B | 1313 | 1259 | -21 | B | 1280 | B1 | ||
26 | B | 1180 | 1132 | 72 | B | 1060 | B1 | ||
27 | B | 1041 | 998 | 3 | B | 995 | B1 | ||
28 | B | 976 | 937 | -58 | B | 995 | B2 | ||
29 | B | 954 | 915 | -5 | B | 920 | B2 | ||
30 | B | 904 | 867 | 107 | B | 760 | B2 | ||
31 | B | 621 | 596 | -125 | B | 721 | B2 | ||
32 | B | 456 | 437 | 16 | B | 421 | B1 | ||
33 | B | 104 | 100 | -231 | B | 331 | B2 |
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.