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 | A' | 3138 | 2970 | -31 | A' | 3001 | |||
2 | A' | 3129 | 2961 | 26 | A' | 2935 | |||
3 | A' | 1998 | 1891 | 9 | A' | 1882 | |||
4 | A' | 1580 | 1496 | 21 | A' | 1475 | |||
5 | A' | 1515 | 1434 | 7 | A' | 1427 | |||
6 | A' | 1395 | 1320 | 1 | A' | 1319 | |||
7 | A' | 1274 | 1206 | 7 | A' | 1199 | |||
8 | A' | 1171 | 1108 | 15 | A' | 1093 | |||
9 | A' | 1052 | 996 | -9 | A' | 1005 | |||
10 | A' | 1009 | 955 | 31 | A' | 924 | |||
11 | A' | 929 | 880 | -11 | A' | 891 | |||
12 | A' | 773 | 731 | -15 | A' | 746 | |||
13 | A' | 508 | 481 | -32 | A' | 513 | |||
14 | A" | 3202 | 3030 | 2 | A" | 3028 | |||
15 | A" | 3187 | 3017 | 17 | A" | 3000 | |||
16 | A" | 1233 | 1167 | -17 | A" | 1184 | |||
17 | A" | 1188 | 1124 | -15 | A" | 1139 | |||
18 | A" | 1096 | 1037 | -9 | A" | 1046 | |||
19 | A" | 826 | 782 | -8 | A" | 790 | |||
20 | A" | 528 | 500 | 10 | A" | 490 | |||
21 | A" | 177 | 168 | 55 | A" | 113 |
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.