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 | Ag | 3419 | 3092 | 82 | Ag | 3010 | |||
2 | Ag | 1723 | 1558 | 143 | Ag | 1415 | |||
3 | Ag | 1170 | 1058 | 49 | Ag | 1009 | |||
4 | Ag | 826 | 747 | 11 | Ag | 736 | |||
5 | Au | 449 | 406 | 71 | Au | 335 | |||
6 | B1u | 3417 | 3090 | 4 | B1u | 3086 | |||
7 | B1u | 1370 | 1239 | 35 | B1u | 1204 | |||
8 | B1u | 1195 | 1081 | -12 | B1u | 1093 | |||
9 | B2g | 1093 | 989 | -5 | B2g | 994 | |||
10 | B2g | 900 | 814 | 13 | B2g | 801 | |||
11 | B2u | 1643 | 1486 | 38 | B2u | 1448 | |||
12 | B2u | 1270 | 1148 | 44 | B2u | 1104 | |||
13 | B2u | 849 | 768 | -115 | B2u | 883 | |||
14 | B3g | 1784 | 1614 | 89 | B3g | 1525 | |||
15 | B3g | 1444 | 1306 | 16 | B3g | 1290 | |||
16 | B3g | 706 | 639 | -1 | B3g | 640 | |||
17 | B3u | 1028 | 929 | 0 | B3u | 929 | |||
18 | B3u | 411 | 372 | 118 | B3u | 254 |
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.