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 | 3117 | 3080 | 70 | Ag | 3010 | |||
2 | Ag | 1406 | 1389 | -26 | Ag | 1415 | |||
3 | Ag | 1014 | 1002 | -7 | Ag | 1009 | |||
4 | Ag | 729 | 720 | -16 | Ag | 736 | |||
5 | Au | 290 | 286 | -49 | Au | 335 | |||
6 | B1u | 3116 | 3079 | -7 | B1u | 3086 | |||
7 | B1u | 1190 | 1176 | -28 | B1u | 1204 | |||
8 | B1u | 1065 | 1052 | -41 | B1u | 1093 | |||
9 | B2g | 968 | 956 | -38 | B2g | 994 | |||
10 | B2g | 812 | 802 | 1 | B2g | 801 | |||
11 | B2u | 1423 | 1406 | -42 | B2u | 1448 | |||
12 | B2u | 1117 | 1104 | -0 | B2u | 1104 | |||
13 | B2u | 965 | 953 | 70 | B2u | 883 | |||
14 | B3g | 1494 | 1476 | -49 | B3g | 1525 | |||
15 | B3g | 1281 | 1266 | -24 | B3g | 1290 | |||
16 | B3g | 629 | 621 | -19 | B3g | 640 | |||
17 | B3u | 896 | 885 | -44 | B3u | 929 | |||
18 | B3u | 118 | 116 | -138 | 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.