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' | 3119 | 3003 | 2 | A' | 3001 | |||
2 | A' | 3091 | 2977 | 42 | A' | 2935 | |||
3 | A' | 1740 | 1676 | -206 | A' | 1882 | |||
4 | A' | 1544 | 1487 | 12 | A' | 1475 | |||
5 | A' | 1505 | 1450 | 23 | A' | 1427 | |||
6 | A' | 1314 | 1266 | -53 | A' | 1319 | |||
7 | A' | 1269 | 1223 | 24 | A' | 1199 | |||
8 | A' | 993 | 956 | -137 | A' | 1093 | |||
9 | A' | 979 | 943 | -62 | A' | 1005 | |||
10 | A' | 847 | 816 | -108 | A' | 924 | |||
11 | A' | 828 | 798 | -93 | A' | 891 | |||
12 | A' | 693 | 667 | -79 | A' | 746 | |||
13 | A' | 457 | 440 | -73 | A' | 513 | |||
14 | A" | 3213 | 3095 | 67 | A" | 3028 | |||
15 | A" | 3172 | 3055 | 55 | A" | 3000 | |||
16 | A" | 1221 | 1176 | -8 | A" | 1184 | |||
17 | A" | 1100 | 1060 | -79 | A" | 1139 | |||
18 | A" | 1070 | 1030 | -16 | A" | 1046 | |||
19 | A" | 828 | 798 | 8 | A" | 790 | |||
20 | A" | 494 | 475 | -15 | A" | 490 | |||
21 | A" | 169 | 162 | 49 | 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.