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 | 3195 | 3039 | 7 | Ag | 3032 | |||
2 | Ag | 3050 | 2901 | 79 | Ag | 2822 | |||
3 | Ag | 1720 | 1637 | -43 | Ag | 1680 | |||
4 | Ag | 1574 | 1497 | 71 | Ag | 1426 | |||
5 | Ag | 1294 | 1231 | 72 | Ag | 1159 | |||
6 | Ag | 836 | 795 | -59 | Ag | 854 | |||
7 | Ag | 557 | 530 | 0 | Ag | 530 | |||
8 | Au | 1286 | 1223 | 123 | Au | 1100 | |||
9 | Au | 1012 | 962 | -38 | Au | 1000 | |||
10 | Au | 377 | 358 | Au | questionable (listed as 250) | ||||
11 | B1g | 3166 | 3011 | -8 | B1g | 3019 | |||
12 | B1g | 1452 | 1381 | 4 | B1g | 1377 | |||
13 | B1g | 1395 | 1327 | -31 | B1g | 1358 | |||
14 | B1g | 1067 | 1015 | B1g | |||||
15 | B1g | 593 | 564 | -10 | B1g | 574 | |||
16 | B1u | 3072 | 2923 | 48 | B1u | 2875 | |||
17 | B1u | 1045 | 994 | 38 | B1u | 956 | |||
18 | B1u | 655 | 623 | 1 | B1u | 622 | |||
19 | B1u | 65 | 62 | -46 | B1u | 108 | |||
20 | B2g | 3073 | 2923 | 46 | B2g | 2877 | |||
21 | B2g | 1044 | 993 | B2g | |||||
22 | B2g | 996 | 947 | -38 | B2g | 985 | |||
23 | B2g | 381 | 362 | -41 | B2g | 403 | |||
24 | B2u | 3191 | 3036 | -94 | B2u | 3130 | |||
25 | B2u | 1684 | 1602 | -37 | B2u | 1639 | |||
26 | B2u | 1404 | 1335 | 138 | B2u | 1197 | |||
27 | B2u | 1244 | 1184 | -9 | B2u | 1193 | |||
28 | B2u | 929 | 884 | -72 | B2u | 956 | |||
29 | B3g | 1290 | 1227 | B3g | |||||
30 | B3g | 742 | 706 | -0 | B3g | 706 | |||
31 | B3u | 3167 | 3012 | -7 | B3u | 3019 | |||
32 | B3u | 3051 | 2903 | 78 | B3u | 2825 | |||
33 | B3u | 1583 | 1506 | 76 | B3u | 1430 | |||
34 | B3u | 1490 | 1417 | 12 | B3u | 1405 | |||
35 | B3u | 1004 | 955 | -80 | B3u | 1035 | |||
36 | B3u | 875 | 832 | -55 | 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.