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 | 3112 | 3091 | 81 | Ag | 3010 | |||
2 | Ag | 1400 | 1390 | -25 | Ag | 1415 | |||
3 | Ag | 1011 | 1004 | -5 | Ag | 1009 | |||
4 | Ag | 729 | 724 | -12 | Ag | 736 | |||
5 | Au | 289 | 287 | -48 | Au | 335 | |||
6 | B1u | 3111 | 3090 | 4 | B1u | 3086 | |||
7 | B1u | 1188 | 1180 | -24 | B1u | 1204 | |||
8 | B1u | 1064 | 1057 | -36 | B1u | 1093 | |||
9 | B2g | 971 | 964 | -30 | B2g | 994 | |||
10 | B2g | 813 | 807 | 6 | B2g | 801 | |||
11 | B2u | 1421 | 1411 | -37 | B2u | 1448 | |||
12 | B2u | 1116 | 1108 | 4 | B2u | 1104 | |||
13 | B2u | 956 | 950 | 67 | B2u | 883 | |||
14 | B3g | 1493 | 1482 | -43 | B3g | 1525 | |||
15 | B3g | 1280 | 1271 | -19 | B3g | 1290 | |||
16 | B3g | 629 | 625 | -15 | B3g | 640 | |||
17 | B3u | 897 | 891 | -38 | B3u | 929 | |||
18 | B3u | 119 | 118 | -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.