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 | 3184 | 3132 | 47 | Ag | 3085 | |||
2 | Ag | 3097 | 3046 | -8 | Ag | 3054 | |||
3 | Ag | 3081 | 3030 | -24 | Ag | 3054 | |||
4 | Ag | 3072 | 3021 | 32 | Ag | 2989 | |||
5 | Ag | 1652 | 1625 | -2 | Ag | 1627 | |||
6 | Ag | 1603 | 1577 | -2 | Ag | 1579 | |||
7 | Ag | 1407 | 1384 | -16 | Ag | 1400 | |||
8 | Ag | 1298 | 1277 | -11 | Ag | 1288 | |||
9 | Ag | 1285 | 1264 | 44 | Ag | 1220 | |||
10 | Ag | 1206 | 1186 | -6 | Ag | 1192 | |||
11 | Ag | 927 | 911 | -23 | Ag | 934 | |||
12 | Ag | 436 | 429 | -15 | Ag | 444 | |||
13 | Ag | 338 | 332 | -23 | Ag | 355 | |||
14 | Au | 1029 | 1012 | -1 | Au | 1013 | |||
15 | Au | 932 | 917 | -24 | Au | 941 | |||
16 | Au | 870 | 856 | -45 | Au | 901 | |||
17 | Au | 687 | 676 | -7 | Au | 683 | |||
18 | Au | 252 | 248 | Au | |||||
19 | Au | 101 | 99 | 9 | Au | 90 | |||
20 | Bg | 992 | 976 | -12 | Bg | 988 | |||
21 | Bg | 877 | 862 | -66 | Bg | 928 | |||
22 | Bg | 860 | 846 | -26 | Bg | 872 | |||
23 | Bg | 599 | 589 | Bg | |||||
24 | Bg | 231 | 228 | 11 | Bg | 217 | |||
25 | Bu | 3184 | 3132 | 33 | Bu | 3099 | |||
26 | Bu | 3097 | 3046 | 1 | Bu | 3045 | |||
27 | Bu | 3085 | 3034 | 15 | Bu | 3019 | |||
28 | Bu | 3073 | 3022 | 69 | Bu | 2953 | |||
29 | Bu | 1655 | 1628 | -1 | Bu | 1629 | |||
30 | Bu | 1440 | 1417 | -15 | Bu | 1432 | |||
31 | Bu | 1297 | 1276 | -19 | Bu | 1295 | |||
32 | Bu | 1253 | 1232 | -23 | Bu | 1255 | |||
33 | Bu | 1152 | 1133 | -53 | Bu | 1186 | |||
34 | Bu | 962 | 946 | -17 | Bu | 963 | |||
35 | Bu | 525 | 516 | -74 | Bu | 590 | |||
36 | Bu | 142 | 139 | -31 | 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.