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 | 3515 | 3168 | 158 | Ag | 3010 | |||
2 | Ag | 1651 | 1489 | 74 | Ag | 1415 | |||
3 | Ag | 1105 | 996 | -13 | Ag | 1009 | |||
4 | Ag | 797 | 718 | -18 | Ag | 736 | |||
5 | Au | 461 | 415 | 80 | Au | 335 | |||
6 | B1u | 3508 | 3162 | 76 | B1u | 3086 | |||
7 | B1u | 1305 | 1177 | -27 | B1u | 1204 | |||
8 | B1u | 1134 | 1022 | -71 | B1u | 1093 | |||
9 | B2g | 1094 | 986 | -8 | B2g | 994 | |||
10 | B2g | 885 | 798 | -3 | B2g | 801 | |||
11 | B2u | 1582 | 1426 | -22 | B2u | 1448 | |||
12 | B2u | 1211 | 1092 | -12 | B2u | 1104 | |||
13 | B2u | 926 | 835 | -48 | B2u | 883 | |||
14 | B3g | 1688 | 1521 | -4 | B3g | 1525 | |||
15 | B3g | 1425 | 1285 | -5 | B3g | 1290 | |||
16 | B3g | 683 | 615 | -25 | B3g | 640 | |||
17 | B3u | 1034 | 932 | 3 | B3u | 929 | |||
18 | B3u | 425 | 383 | 129 | 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.