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 | 3210 | 3045 | 13 | Ag | 3032 | |||
2 | Ag | 3047 | 2891 | 69 | Ag | 2822 | |||
3 | Ag | 1742 | 1653 | -27 | Ag | 1680 | |||
4 | Ag | 1488 | 1412 | -14 | Ag | 1426 | |||
5 | Ag | 1226 | 1163 | 4 | Ag | 1159 | |||
6 | Ag | 876 | 831 | -23 | Ag | 854 | |||
7 | Ag | 536 | 509 | -21 | Ag | 530 | |||
8 | Au | 1215 | 1152 | 52 | Au | 1100 | |||
9 | Au | 966 | 916 | -84 | Au | 1000 | |||
10 | Au | 359 | 341 | Au | questionable (listed as 250) | ||||
11 | B1g | 3186 | 3022 | 3 | B1g | 3019 | |||
12 | B1g | 1420 | 1347 | -30 | B1g | 1377 | |||
13 | B1g | 1363 | 1293 | -65 | B1g | 1358 | |||
14 | B1g | 1067 | 1012 | B1g | |||||
15 | B1g | 572 | 542 | -32 | B1g | 574 | |||
16 | B1u | 3077 | 2918 | 43 | B1u | 2875 | |||
17 | B1u | 999 | 947 | -9 | B1u | 956 | |||
18 | B1u | 626 | 594 | -28 | B1u | 622 | |||
19 | B1u | 69 | 65 | -43 | B1u | 108 | |||
20 | B2g | 3077 | 2919 | 42 | B2g | 2877 | |||
21 | B2g | 985 | 934 | B2g | |||||
22 | B2g | 961 | 912 | -73 | B2g | 985 | |||
23 | B2g | 326 | 309 | -94 | B2g | 403 | |||
24 | B2u | 3209 | 3044 | -86 | B2u | 3130 | |||
25 | B2u | 1699 | 1611 | -28 | B2u | 1639 | |||
26 | B2u | 1400 | 1328 | 131 | B2u | 1197 | |||
27 | B2u | 1175 | 1115 | -78 | B2u | 1193 | |||
28 | B2u | 965 | 915 | -41 | B2u | 956 | |||
29 | B3g | 1224 | 1162 | B3g | |||||
30 | B3g | 720 | 683 | -23 | B3g | 706 | |||
31 | B3u | 3186 | 3022 | 3 | B3u | 3019 | |||
32 | B3u | 3049 | 2893 | 68 | B3u | 2825 | |||
33 | B3u | 1490 | 1413 | -17 | B3u | 1430 | |||
34 | B3u | 1439 | 1365 | -40 | B3u | 1405 | |||
35 | B3u | 961 | 912 | -123 | B3u | 1035 | |||
36 | B3u | 918 | 871 | -16 | B3u | 887 |
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.