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 | 3201 | 3042 | 10 | Ag | 3032 | |||
2 | Ag | 3043 | 2892 | 70 | Ag | 2822 | |||
3 | Ag | 1743 | 1656 | -24 | Ag | 1680 | |||
4 | Ag | 1507 | 1432 | 6 | Ag | 1426 | |||
5 | Ag | 1241 | 1179 | 20 | Ag | 1159 | |||
6 | Ag | 875 | 832 | -22 | Ag | 854 | |||
7 | Ag | 539 | 512 | -18 | Ag | 530 | |||
8 | Au | 1234 | 1173 | 73 | Au | 1100 | |||
9 | Au | 954 | 907 | -93 | Au | 1000 | |||
10 | Au | 363 | 345 | Au | questionable (listed as 250) | ||||
11 | B1g | 3177 | 3019 | 0 | B1g | 3019 | |||
12 | B1g | 1427 | 1356 | -21 | B1g | 1377 | |||
13 | B1g | 1380 | 1312 | -46 | B1g | 1358 | |||
14 | B1g | 1072 | 1019 | B1g | |||||
15 | B1g | 575 | 546 | -28 | B1g | 574 | |||
16 | B1u | 3071 | 2918 | 43 | B1u | 2875 | |||
17 | B1u | 1002 | 952 | -4 | B1u | 956 | |||
18 | B1u | 626 | 595 | -27 | B1u | 622 | |||
19 | B1u | 60 | 57 | -51 | B1u | 108 | |||
20 | B2g | 3072 | 2919 | 42 | B2g | 2877 | |||
21 | B2g | 991 | 941 | B2g | |||||
22 | B2g | 951 | 904 | -81 | B2g | 985 | |||
23 | B2g | 335 | 319 | -84 | B2g | 403 | |||
24 | B2u | 3200 | 3041 | -89 | B2u | 3130 | |||
25 | B2u | 1699 | 1614 | -25 | B2u | 1639 | |||
26 | B2u | 1408 | 1338 | 141 | B2u | 1197 | |||
27 | B2u | 1192 | 1133 | -60 | B2u | 1193 | |||
28 | B2u | 965 | 917 | -39 | B2u | 956 | |||
29 | B3g | 1241 | 1179 | B3g | |||||
30 | B3g | 717 | 681 | -25 | B3g | 706 | |||
31 | B3u | 3177 | 3019 | 0 | B3u | 3019 | |||
32 | B3u | 3045 | 2893 | 68 | B3u | 2825 | |||
33 | B3u | 1509 | 1434 | 4 | B3u | 1430 | |||
34 | B3u | 1451 | 1379 | -26 | B3u | 1405 | |||
35 | B3u | 968 | 920 | -115 | B3u | 1035 | |||
36 | B3u | 918 | 873 | -14 | 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.