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' | 3386 | 3386 | 402 | A' | 2984 | |||
2 | A' | 3305 | 3305 | 339 | A' | 2966 | |||
3 | A' | 1682 | 1682 | 215 | A' | 1467 | |||
4 | A' | 1649 | 1649 | 213 | A' | 1436 | |||
5 | A' | 1531 | 1531 | 134 | A' | 1397 | |||
6 | A' | 1379 | 1379 | 73 | A' | 1306 | |||
7 | A' | 1223 | 1223 | 133 | A' | 1090 | |||
8 | A' | 1093 | 1093 | 41 | A' | 1052 | |||
9 | A' | 883 | 883 | 104 | A' | 779 | |||
10 | A' | 384 | 384 | 1 | A' | 383 | |||
11 | A' | 238 | 238 | -7 | A' | 245 | |||
12 | A" | 3510 | 3510 | 485 | A" | 3025 | |||
13 | A" | 3408 | 3408 | 398 | A" | 3010 | |||
14 | A" | 1394 | 1394 | 136 | A" | 1258 | |||
15 | A" | 1278 | 1278 | 78 | A" | 1200 | |||
16 | A" | 1121 | 1121 | 157 | A" | 964 | |||
17 | A" | 825 | 825 | -22 | A" | 847 | |||
18 | A" | 98 | 98 | -40 | A" | 138 |
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.