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' | 3245 | 3081 | 46 | A' | 3035 | |||
2 | A' | 3244 | 3080 | 49 | A' | 3031 | |||
3 | A' | 3114 | 2957 | -9 | A' | 2966 | |||
4 | A' | 3111 | 2953 | -11 | A' | 2964 | |||
5 | A' | 1804 | 1713 | -58 | A' | 1771 | |||
6 | A' | 1519 | 1443 | -17 | A' | 1460 | |||
7 | A' | 1500 | 1424 | -16 | A' | 1440 | |||
8 | A' | 1494 | 1418 | -12 | A' | 1430 | |||
9 | A' | 1436 | 1363 | -12 | A' | 1375 | |||
10 | A' | 1297 | 1231 | -17 | A' | 1248 | |||
11 | A' | 1219 | 1157 | -2 | A' | 1159 | |||
12 | A' | 1089 | 1034 | -26 | A' | 1060 | |||
13 | A' | 1003 | 952 | -28 | A' | 980 | |||
14 | A' | 862 | 818 | -26 | A' | 844 | |||
15 | A' | 639 | 607 | -32 | A' | 639 | |||
16 | A' | 419 | 398 | -31 | A' | 429 | |||
17 | A' | 290 | 275 | -28 | A' | 303 | |||
18 | A" | 3221 | 3058 | 53 | A" | 3005 | |||
19 | A" | 3212 | 3049 | 55 | A" | 2994 | |||
20 | A" | 1513 | 1437 | -23 | A" | 1460 | |||
21 | A" | 1503 | 1427 | -3 | A" | 1430 | |||
22 | A" | 1189 | 1129 | -58 | A" | 1187 | |||
23 | A" | 1084 | 1029 | -7 | A" | 1036 | |||
24 | A" | 601 | 570 | -37 | A" | 607 | |||
25 | A" | 191 | 181 | -6 | A" | 187 | |||
26 | A" | 169 | 160 | 24 | A" | 136 | |||
27 | A" | 53 | 50 | -60 | 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.