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 | 877 | 870 | -2190 | A1 | 3060 | |||
2 | A1 | 980 | 972 | -1963 | A1 | 2935 | |||
3 | A1 | 1107 | 1098 | -472 | A1 | 1570 | |||
4 | A1 | 1165 | 1155 | -295 | A1 | 1450 | |||
5 | A1 | 1428 | 1416 | 140 | A1 | 1276 | |||
6 | A1 | 1584 | 1571 | 385 | A1 | 1186 | |||
7 | A1 | 2969 | 2945 | 1832 | A1 | 1113 | |||
8 | A1 | 3123 | 3097 | 2211 | A1 | 886 | |||
9 | A2 | 308 | 305 | -2650 | A2 | 2955 | |||
10 | A2 | 901 | 894 | -382 | A2 | 1276 | |||
11 | A2 | 995 | 987 | -94 | A2 | 1081 | |||
12 | A2 | 1126 | 1117 | 267 | A2 | 850 | |||
13 | A2 | 3002 | 2978 | 2653 | A2 | 325 | |||
14 | B1 | 622 | 616 | -2339 | B1 | 2955 | |||
15 | B1 | 839 | 832 | -242 | B1 | 1074 | |||
16 | B1 | 1060 | 1051 | 205 | B1 | 846 | |||
17 | B1 | 3016 | 2991 | 2356 | B1 | 635 | |||
18 | B2 | 833 | 826 | -2221 | B2 | 3047 | |||
19 | B2 | 884 | 876 | -2040 | B2 | 2916 | |||
20 | B2 | 1190 | 1180 | -247 | B2 | 1427 | |||
21 | B2 | 1278 | 1267 | -27 | B2 | 1294 | |||
22 | B2 | 1408 | 1397 | 183 | B2 | 1214 | |||
23 | B2 | 2965 | 2940 | 2052 | B2 | 888 | |||
24 | B2 | 3091 | 3066 | 2326 | B2 | 740 |
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.