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 | 3221 | 3119 | 34 | Ag | 3085 | |||
2 | Ag | 3134 | 3035 | -19 | Ag | 3054 | |||
3 | Ag | 3127 | 3028 | -26 | Ag | 3054 | |||
4 | Ag | 3118 | 3019 | 30 | Ag | 2989 | |||
5 | Ag | 1679 | 1626 | -1 | Ag | 1627 | |||
6 | Ag | 1630 | 1578 | -1 | Ag | 1579 | |||
7 | Ag | 1440 | 1395 | -5 | Ag | 1400 | |||
8 | Ag | 1329 | 1287 | -1 | Ag | 1288 | |||
9 | Ag | 1316 | 1274 | 54 | Ag | 1220 | |||
10 | Ag | 1221 | 1183 | -9 | Ag | 1192 | |||
11 | Ag | 941 | 911 | -23 | Ag | 934 | |||
12 | Ag | 441 | 427 | -17 | Ag | 444 | |||
13 | Ag | 339 | 328 | -27 | Ag | 355 | |||
14 | Au | 1061 | 1027 | 14 | Au | 1013 | |||
15 | Au | 970 | 940 | -1 | Au | 941 | |||
16 | Au | 928 | 899 | -2 | Au | 901 | |||
17 | Au | 712 | 690 | 7 | Au | 683 | |||
18 | Au | 255 | 247 | Au | |||||
19 | Au | 100 | 97 | 7 | Au | 90 | |||
20 | Bg | 1028 | 995 | 7 | Bg | 988 | |||
21 | Bg | 932 | 902 | -26 | Bg | 928 | |||
22 | Bg | 902 | 874 | 2 | Bg | 872 | |||
23 | Bg | 617 | 597 | Bg | |||||
24 | Bg | 229 | 221 | 4 | Bg | 217 | |||
25 | Bu | 3221 | 3119 | 20 | Bu | 3099 | |||
26 | Bu | 3135 | 3035 | -10 | Bu | 3045 | |||
27 | Bu | 3131 | 3032 | 13 | Bu | 3019 | |||
28 | Bu | 3118 | 3020 | 67 | Bu | 2953 | |||
29 | Bu | 1679 | 1626 | -3 | Bu | 1629 | |||
30 | Bu | 1474 | 1428 | -4 | Bu | 1432 | |||
31 | Bu | 1326 | 1284 | -11 | Bu | 1295 | |||
32 | Bu | 1282 | 1241 | -14 | Bu | 1255 | |||
33 | Bu | 1157 | 1120 | -66 | Bu | 1186 | |||
34 | Bu | 978 | 947 | -16 | Bu | 963 | |||
35 | Bu | 529 | 512 | -78 | Bu | 590 | |||
36 | Bu | 141 | 137 | -33 | 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.