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 | 3022 | 2944 | -76 | A1 | 3020 | |||
2 | A1 | 2886 | 2811 | -44 | A1 | 2855 | |||
3 | A1 | 1339 | 1305 | -172 | A1 | 1477 | |||
4 | A1 | 1106 | 1077 | -91 | A1 | 1168 | |||
5 | A1 | 1054 | 1027 | 57 | A1 | 970 | |||
6 | A1 | 649 | 632 | -117 | A1 | 749 | |||
7 | A1 | 372 | 362 | -114 | A1 | 476 | |||
8 | A2 | 1238 | 1206 | A2 | |||||
9 | A2 | 1079 | 1051 | -204 | A2 | 1255 | |||
10 | A2 | 957 | 932 | A2 | |||||
11 | E | 3018 | 2939 | -81 | E | 3020 | |||
12 | E | 2888 | 2813 | -42 | E | 2855 | |||
13 | E | 1360 | 1325 | -152 | E | 1477 | |||
14 | E | 1329 | 1294 | -118 | E | 1412 | |||
15 | E | 1144 | 1114 | -195 | E | 1309 | |||
16 | E | 1073 | 1045 | -123 | E | 1168 | |||
17 | E | 937 | 912 | -156 | E | 1068 | |||
18 | E | 929 | 905 | -30 | E | 935 | |||
19 | E | 498 | 486 | -38 | E | 524 | |||
20 | E | 232 | 226 | -81 | E | 307 |
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.