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 | A' | 3189 | 3046 | 11 | A' | 3035 | |||
2 | A' | 3189 | 3045 | 14 | A' | 3031 | |||
3 | A' | 3075 | 2937 | -29 | A' | 2966 | |||
4 | A' | 3074 | 2936 | -28 | A' | 2964 | |||
5 | A' | 1893 | 1808 | 37 | A' | 1771 | |||
6 | A' | 1537 | 1468 | 8 | A' | 1460 | |||
7 | A' | 1516 | 1448 | 8 | A' | 1440 | |||
8 | A' | 1506 | 1438 | 8 | A' | 1430 | |||
9 | A' | 1442 | 1377 | 2 | A' | 1375 | |||
10 | A' | 1329 | 1270 | 22 | A' | 1248 | |||
11 | A' | 1244 | 1189 | 30 | A' | 1159 | |||
12 | A' | 1128 | 1077 | 17 | A' | 1060 | |||
13 | A' | 1017 | 972 | -8 | A' | 980 | |||
14 | A' | 895 | 854 | 10 | A' | 844 | |||
15 | A' | 664 | 634 | -5 | A' | 639 | |||
16 | A' | 435 | 416 | -13 | A' | 429 | |||
17 | A' | 299 | 285 | -18 | A' | 303 | |||
18 | A" | 3156 | 3014 | 9 | A" | 3005 | |||
19 | A" | 3149 | 3007 | 13 | A" | 2994 | |||
20 | A" | 1522 | 1453 | -7 | A" | 1460 | |||
21 | A" | 1505 | 1438 | 8 | A" | 1430 | |||
22 | A" | 1209 | 1155 | -32 | A" | 1187 | |||
23 | A" | 1091 | 1042 | 6 | A" | 1036 | |||
24 | A" | 618 | 590 | -17 | A" | 607 | |||
25 | A" | 185 | 177 | -10 | A" | 187 | |||
26 | A" | 163 | 156 | 20 | A" | 136 | |||
27 | A" | 67 | 64 | -46 | A" | 110 |
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.