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 | 3236 | 3123 | 38 | Ag | 3085 | |||
2 | Ag | 3149 | 3039 | -15 | Ag | 3054 | |||
3 | Ag | 3139 | 3029 | -25 | Ag | 3054 | |||
4 | Ag | 3130 | 3020 | 31 | Ag | 2989 | |||
5 | Ag | 1686 | 1627 | -0 | Ag | 1627 | |||
6 | Ag | 1636 | 1579 | 0 | Ag | 1579 | |||
7 | Ag | 1442 | 1391 | -9 | Ag | 1400 | |||
8 | Ag | 1330 | 1283 | -5 | Ag | 1288 | |||
9 | Ag | 1313 | 1267 | 47 | Ag | 1220 | |||
10 | Ag | 1221 | 1178 | -14 | Ag | 1192 | |||
11 | Ag | 937 | 904 | -30 | Ag | 934 | |||
12 | Ag | 441 | 425 | -19 | Ag | 444 | |||
13 | Ag | 336 | 325 | -30 | Ag | 355 | |||
14 | Au | 1071 | 1034 | 21 | Au | 1013 | |||
15 | Au | 980 | 945 | 4 | Au | 941 | |||
16 | Au | 923 | 891 | -10 | Au | 901 | |||
17 | Au | 715 | 690 | 7 | Au | 683 | |||
18 | Au | 257 | 248 | Au | |||||
19 | Au | 99 | 96 | 6 | Au | 90 | |||
20 | Bg | 1037 | 1000 | 12 | Bg | 988 | |||
21 | Bg | 926 | 893 | -35 | Bg | 928 | |||
22 | Bg | 900 | 869 | -3 | Bg | 872 | |||
23 | Bg | 619 | 597 | Bg | |||||
24 | Bg | 229 | 221 | 4 | Bg | 217 | |||
25 | Bu | 3236 | 3123 | 24 | Bu | 3099 | |||
26 | Bu | 3149 | 3039 | -6 | Bu | 3045 | |||
27 | Bu | 3142 | 3032 | 13 | Bu | 3019 | |||
28 | Bu | 3131 | 3021 | 68 | Bu | 2953 | |||
29 | Bu | 1686 | 1627 | -2 | Bu | 1629 | |||
30 | Bu | 1474 | 1422 | -10 | Bu | 1432 | |||
31 | Bu | 1329 | 1282 | -13 | Bu | 1295 | |||
32 | Bu | 1278 | 1234 | -21 | Bu | 1255 | |||
33 | Bu | 1156 | 1116 | -70 | Bu | 1186 | |||
34 | Bu | 977 | 942 | -21 | Bu | 963 | |||
35 | Bu | 526 | 508 | -82 | Bu | 590 | |||
36 | Bu | 140 | 135 | -35 | Bu | 170 |
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.