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 | 3108 | 2999 | 40 | A1 | 2959 | |||
2 | A1 | 3072 | 2964 | 34 | A1 | 2930 | |||
3 | A1 | 1597 | 1541 | 68 | A1 | 1473 | |||
4 | A1 | 1535 | 1482 | 21 | A1 | 1461 | |||
5 | A1 | 1366 | 1318 | -24 | A1 | 1342 | |||
6 | A1 | 1002 | 967 | -167 | A1 | 1134 | |||
7 | A1 | 859 | 829 | -189 | A1 | 1018 | |||
8 | A1 | 805 | 777 | -131 | A1 | 908 | |||
9 | A2 | 3113 | 3004 | 4 | A2 | 3000 | |||
10 | A2 | 1273 | 1228 | -55 | A2 | 1283 | |||
11 | A2 | 1131 | 1091 | -94 | A2 | 1185 | |||
12 | A2 | 878 | 848 | -138 | A2 | 986 | |||
13 | B1 | 3166 | 3054 | 47 | B1 | 3007 | |||
14 | B1 | 3112 | 3003 | 63 | B1 | 2940 | |||
15 | B1 | 1213 | 1170 | -55 | B1 | 1225 | |||
16 | B1 | 1095 | 1056 | -86 | B1 | 1142 | |||
17 | B1 | 768 | 741 | -95 | B1 | 836 | |||
18 | B1 | 103 | 99 | 9 | B1 | 90 | |||
19 | B2 | 3061 | 2954 | -12 | B2 | 2966 | |||
20 | B2 | 1567 | 1512 | 4 | B2 | 1508 | |||
21 | B2 | 1309 | 1264 | -194 | B2 | 1458 | |||
22 | B2 | 1280 | 1235 | -128 | B2 | 1363 | |||
23 | B2 | 971 | 937 | -291 | B2 | 1228 | |||
24 | B2 | 915 | 883 | -53 | 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.