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 | 3116 | 2995 | 36 | A1 | 2959 | |||
2 | A1 | 3077 | 2958 | 28 | A1 | 2930 | |||
3 | A1 | 1591 | 1529 | 56 | A1 | 1473 | |||
4 | A1 | 1525 | 1466 | 5 | A1 | 1461 | |||
5 | A1 | 1365 | 1312 | -30 | A1 | 1342 | |||
6 | A1 | 1016 | 977 | -157 | A1 | 1134 | |||
7 | A1 | 875 | 841 | -177 | A1 | 1018 | |||
8 | A1 | 804 | 773 | -135 | A1 | 908 | |||
9 | A2 | 3123 | 3002 | 2 | A2 | 3000 | |||
10 | A2 | 1272 | 1222 | -61 | A2 | 1283 | |||
11 | A2 | 1135 | 1091 | -94 | A2 | 1185 | |||
12 | A2 | 877 | 843 | -143 | A2 | 986 | |||
13 | B1 | 3179 | 3055 | 48 | B1 | 3007 | |||
14 | B1 | 3122 | 3001 | 61 | B1 | 2940 | |||
15 | B1 | 1210 | 1163 | -62 | B1 | 1225 | |||
16 | B1 | 1096 | 1053 | -89 | B1 | 1142 | |||
17 | B1 | 767 | 737 | -99 | B1 | 836 | |||
18 | B1 | 93 | 90 | 0 | B1 | 90 | |||
19 | B2 | 3067 | 2948 | -18 | B2 | 2966 | |||
20 | B2 | 1560 | 1499 | -9 | B2 | 1508 | |||
21 | B2 | 1307 | 1257 | -201 | B2 | 1458 | |||
22 | B2 | 1280 | 1230 | -133 | B2 | 1363 | |||
23 | B2 | 990 | 952 | -276 | B2 | 1228 | |||
24 | B2 | 930 | 894 | -42 | 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.