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 | 3182 | 3106 | 51 | Ag | 3055 | |||
2 | Ag | 1524 | 1487 | -93 | Ag | 1580 | |||
3 | Ag | 1230 | 1201 | -32 | Ag | 1233 | |||
4 | Ag | 946 | 923 | -93 | Ag | 1016 | |||
5 | Ag | 596 | 581 | -21 | Ag | 602 | |||
6 | Au | 709 | 692 | -268 | Au | 960 | |||
7 | Au | 301 | 294 | -56 | Au | 350 | |||
8 | B1g | 887 | 866 | -61 | B1g | 927 | |||
9 | B1u | 3159 | 3083 | 71 | B1u | 3012 | |||
10 | B1u | 1454 | 1419 | -64 | B1u | 1483 | |||
11 | B1u | 1117 | 1090 | -40 | B1u | 1130 | |||
12 | B1u | 979 | 955 | -63 | B1u | 1018 | |||
13 | B2g | 833 | 813 | -170 | B2g | 983 | |||
14 | B2g | 707 | 691 | -65 | B2g | 756 | |||
15 | B2u | 3175 | 3099 | 29 | B2u | 3069 | |||
16 | B2u | 1397 | 1363 | -48 | B2u | 1411 | |||
17 | B2u | 1179 | 1151 | 2 | B2u | 1149 | |||
18 | B2u | 1043 | 1018 | -45 | B2u | 1063 | |||
19 | B3g | 3156 | 3080 | 40 | B3g | 3040 | |||
20 | B3g | 1463 | 1428 | -97 | B3g | 1525 | |||
21 | B3g | 1353 | 1320 | -26 | B3g | 1346 | |||
22 | B3g | 688 | 672 | -32 | B3g | 704 | |||
23 | B3u | 759 | 741 | -44 | B3u | 785 | |||
24 | B3u | 413 | 403 | -15 | B3u | 418 |
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.