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 | 3147 | 3001 | 5 | A1 | 2996 | |||
2 | A1 | 3079 | 2936 | 119 | A1 | 2817 | |||
3 | A1 | 1493 | 1423 | -41 | A1 | 1464 | |||
4 | A1 | 1405 | 1339 | -113 | A1 | 1452 | |||
5 | A1 | 1356 | 1293 | 49 | A1 | 1244 | |||
6 | A1 | 1164 | 1110 | 182 | A1 | 928 | |||
7 | A1 | 483 | 460 | 42 | A1 | 418 | |||
8 | A2 | 3058 | 2916 | -36 | A2 | 2952 | |||
9 | A2 | 1363 | 1300 | -164 | A2 | 1464 | |||
10 | A2 | 1170 | 1116 | -34 | A2 | 1150 | |||
11 | A2 | 143 | 136 | -67 | A2 | 203 | |||
12 | B1 | 3057 | 2915 | -10 | B1 | 2925 | |||
13 | B1 | 1369 | 1305 | -159 | B1 | 1464 | |||
14 | B1 | 1193 | 1138 | -41 | B1 | 1179 | |||
15 | B1 | 192 | 183 | -59 | B1 | 242 | |||
16 | B2 | 3150 | 3004 | 8 | B2 | 2996 | |||
17 | B2 | 3077 | 2934 | 117 | B2 | 2817 | |||
18 | B2 | 1472 | 1403 | -61 | B2 | 1464 | |||
19 | B2 | 1390 | 1326 | -126 | B2 | 1452 | |||
20 | B2 | 1377 | 1312 | 85 | B2 | 1227 | |||
21 | B2 | 1154 | 1100 | -2 | B2 | 1102 |
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.