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 | 3091 | 3026 | 67 | A1 | 2959 | |||
2 | A1 | 3038 | 2973 | 43 | A1 | 2930 | |||
3 | A1 | 1537 | 1505 | 32 | A1 | 1473 | |||
4 | A1 | 1478 | 1446 | -15 | A1 | 1461 | |||
5 | A1 | 1382 | 1353 | 11 | A1 | 1342 | |||
6 | A1 | 1055 | 1033 | -101 | A1 | 1134 | |||
7 | A1 | 940 | 920 | -98 | A1 | 1018 | |||
8 | A1 | 824 | 806 | -102 | A1 | 908 | |||
9 | A2 | 3080 | 3015 | 15 | A2 | 3000 | |||
10 | A2 | 1225 | 1199 | -84 | A2 | 1283 | |||
11 | A2 | 1164 | 1139 | -46 | A2 | 1185 | |||
12 | A2 | 832 | 814 | -172 | A2 | 986 | |||
13 | B1 | 3153 | 3087 | 80 | B1 | 3007 | |||
14 | B1 | 3079 | 3014 | 74 | B1 | 2940 | |||
15 | B1 | 1186 | 1161 | -64 | B1 | 1225 | |||
16 | B1 | 1144 | 1120 | -22 | B1 | 1142 | |||
17 | B1 | 756 | 740 | -96 | B1 | 836 | |||
18 | B1 | 34i | 34i | -123 | B1 | 90 | |||
19 | B2 | 3028 | 2964 | -2 | B2 | 2966 | |||
20 | B2 | 1507 | 1475 | -33 | B2 | 1508 | |||
21 | B2 | 1307 | 1280 | -178 | B2 | 1458 | |||
22 | B2 | 1256 | 1230 | -133 | B2 | 1363 | |||
23 | B2 | 1054 | 1031 | -197 | B2 | 1228 | |||
24 | B2 | 951 | 931 | -5 | B2 | 936 |
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.