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 | 3107 | 3107 | 148 | A1 | 2959 | |||
2 | A1 | 3061 | 3061 | 131 | A1 | 2930 | |||
3 | A1 | 1537 | 1537 | 64 | A1 | 1473 | |||
4 | A1 | 1489 | 1489 | 28 | A1 | 1461 | |||
5 | A1 | 1360 | 1360 | 18 | A1 | 1342 | |||
6 | A1 | 1045 | 1045 | -89 | A1 | 1134 | |||
7 | A1 | 917 | 917 | -101 | A1 | 1018 | |||
8 | A1 | 807 | 807 | -101 | A1 | 908 | |||
9 | A2 | 3108 | 3108 | 108 | A2 | 3000 | |||
10 | A2 | 1233 | 1233 | -50 | A2 | 1283 | |||
11 | A2 | 1151 | 1151 | -34 | A2 | 1185 | |||
12 | A2 | 833 | 833 | -153 | A2 | 986 | |||
13 | B1 | 3168 | 3168 | 161 | B1 | 3007 | |||
14 | B1 | 3106 | 3106 | 166 | B1 | 2940 | |||
15 | B1 | 1192 | 1192 | -33 | B1 | 1225 | |||
16 | B1 | 1137 | 1137 | -5 | B1 | 1142 | |||
17 | B1 | 765 | 765 | -71 | B1 | 836 | |||
18 | B1 | 44i | 44i | -134 | B1 | 90 | |||
19 | B2 | 3053 | 3053 | 87 | B2 | 2966 | |||
20 | B2 | 1510 | 1510 | 2 | B2 | 1508 | |||
21 | B2 | 1298 | 1298 | -160 | B2 | 1458 | |||
22 | B2 | 1250 | 1250 | -113 | B2 | 1363 | |||
23 | B2 | 1019 | 1019 | -209 | B2 | 1228 | |||
24 | B2 | 950 | 950 | 14 | 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.