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 | 3049 | 17 | Ag | 3032 | |||
2 | Ag | 3050 | 2911 | 89 | Ag | 2822 | |||
3 | Ag | 1720 | 1642 | -38 | Ag | 1680 | |||
4 | Ag | 1574 | 1502 | 76 | Ag | 1426 | |||
5 | Ag | 1294 | 1235 | 76 | Ag | 1159 | |||
6 | Ag | 836 | 798 | -56 | Ag | 854 | |||
7 | Ag | 557 | 532 | 2 | Ag | 530 | |||
8 | Au | 1286 | 1227 | 127 | Au | 1100 | |||
9 | Au | 1012 | 966 | -34 | Au | 1000 | |||
10 | Au | 377 | 360 | Au | questionable (listed as 250) | ||||
11 | B1g | 3166 | 3022 | 3 | B1g | 3019 | |||
12 | B1g | 1452 | 1386 | 9 | B1g | 1377 | |||
13 | B1g | 1395 | 1331 | -27 | B1g | 1358 | |||
14 | B1g | 1067 | 1018 | B1g | |||||
15 | B1g | 593 | 566 | -8 | B1g | 574 | |||
16 | B1u | 3072 | 2933 | 58 | B1u | 2875 | |||
17 | B1u | 1045 | 997 | 41 | B1u | 956 | |||
18 | B1u | 655 | 625 | 3 | B1u | 622 | |||
19 | B1u | 65 | 62 | -46 | B1u | 108 | |||
20 | B2g | 3073 | 2933 | 56 | B2g | 2877 | |||
21 | B2g | 1044 | 997 | B2g | |||||
22 | B2g | 996 | 951 | -34 | B2g | 985 | |||
23 | B2g | 381 | 363 | -40 | B2g | 403 | |||
24 | B2u | 3191 | 3046 | -84 | B2u | 3130 | |||
25 | B2u | 1684 | 1608 | -31 | B2u | 1639 | |||
26 | B2u | 1404 | 1340 | 143 | B2u | 1197 | |||
27 | B2u | 1244 | 1188 | -5 | B2u | 1193 | |||
28 | B2u | 929 | 887 | -69 | B2u | 956 | |||
29 | B3g | 1290 | 1231 | B3g | |||||
30 | B3g | 742 | 708 | 2 | B3g | 706 | |||
31 | B3u | 3167 | 3023 | 4 | B3u | 3019 | |||
32 | B3u | 3051 | 2912 | 87 | B3u | 2825 | |||
33 | B3u | 1583 | 1511 | 81 | B3u | 1430 | |||
34 | B3u | 1490 | 1422 | 17 | B3u | 1405 | |||
35 | B3u | 1004 | 958 | -77 | B3u | 1035 | |||
36 | B3u | 875 | 835 | -52 | 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.