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' | 3111 | 3091 | 46 | A' | 3045 | |||
2 | A' | 3022 | 3003 | 29 | A' | 2974 | |||
3 | A' | 1499 | 1489 | 92 | A' | 1397 | |||
4 | A' | 1367 | 1358 | -76 | A' | 1434 | |||
5 | A' | 1121 | 1114 | -266 | A' | 1380 | |||
6 | A' | 1079 | 1072 | -59 | A' | 1131 | |||
7 | A' | 773 | 768 | -150 | A' | 918 | |||
8 | A' | 557 | 553 | -104 | A' | 657 | |||
9 | A' | 503 | 500 | -103 | A' | 603 | |||
10 | A" | 3146 | 3126 | 46 | A" | 3080 | |||
11 | A" | 1498 | 1488 | -95 | A" | 1583 | |||
12 | A" | 1311 | 1302 | -108 | A" | 1410 | |||
13 | A" | 1026 | 1020 | -76 | A" | 1096 | |||
14 | A" | 404 | 401 | -74 | A" | 475 | |||
15 | A" | 24 | 24 | A" | internal rotation, almost free rotor |
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.