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 | 3076 | 41 | A' | 3035 | |||
2 | A' | 3180 | 3068 | 37 | A' | 3031 | |||
3 | A' | 3064 | 2955 | -11 | A' | 2966 | |||
4 | A' | 3060 | 2951 | -13 | A' | 2964 | |||
5 | A' | 1808 | 1744 | -27 | A' | 1771 | |||
6 | A' | 1465 | 1414 | -46 | A' | 1460 | |||
7 | A' | 1447 | 1396 | -44 | A' | 1440 | |||
8 | A' | 1437 | 1387 | -43 | A' | 1430 | |||
9 | A' | 1373 | 1324 | -51 | A' | 1375 | |||
10 | A' | 1272 | 1227 | -21 | A' | 1248 | |||
11 | A' | 1194 | 1152 | -7 | A' | 1159 | |||
12 | A' | 1080 | 1042 | -18 | A' | 1060 | |||
13 | A' | 983 | 948 | -32 | A' | 980 | |||
14 | A' | 863 | 833 | -11 | A' | 844 | |||
15 | A' | 646 | 623 | -16 | A' | 639 | |||
16 | A' | 421 | 406 | -23 | A' | 429 | |||
17 | A' | 282 | 272 | -31 | A' | 303 | |||
18 | A" | 3146 | 3035 | 30 | A" | 3005 | |||
19 | A" | 3140 | 3029 | 35 | A" | 2994 | |||
20 | A" | 1453 | 1402 | -58 | A" | 1460 | |||
21 | A" | 1446 | 1394 | -36 | A" | 1430 | |||
22 | A" | 1159 | 1118 | -69 | A" | 1187 | |||
23 | A" | 1046 | 1009 | -27 | A" | 1036 | |||
24 | A" | 606 | 585 | -22 | A" | 607 | |||
25 | A" | 182 | 175 | -12 | A" | 187 | |||
26 | A" | 130 | 125 | -11 | A" | 136 | |||
27 | A" | 31 | 29 | -81 | 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.