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 | 3459 | 3133 | 123 | Ag | 3010 | |||
2 | Ag | 1537 | 1392 | -23 | Ag | 1415 | |||
3 | Ag | 1084 | 981 | -28 | Ag | 1009 | |||
4 | Ag | 824 | 746 | 10 | Ag | 736 | |||
5 | Au | 448 | 406 | 71 | Au | 335 | |||
6 | B1u | 3456 | 3130 | 44 | B1u | 3086 | |||
7 | B1u | 1306 | 1182 | -22 | B1u | 1204 | |||
8 | B1u | 1149 | 1041 | -52 | B1u | 1093 | |||
9 | B2g | 1137 | 1030 | 36 | B2g | 994 | |||
10 | B2g | 901 | 816 | 15 | B2g | 801 | |||
11 | B2u | 1564 | 1417 | -31 | B2u | 1448 | |||
12 | B2u | 1180 | 1069 | -35 | B2u | 1104 | |||
13 | B2u | 698 | 632 | -251 | B2u | 883 | |||
14 | B3g | 1645 | 1490 | -35 | B3g | 1525 | |||
15 | B3g | 1440 | 1304 | 14 | B3g | 1290 | |||
16 | B3g | 689 | 624 | -16 | B3g | 640 | |||
17 | B3u | 1073 | 972 | 43 | B3u | 929 | |||
18 | B3u | 431 | 390 | 136 | 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.