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' | 3162 | 3056 | 21 | A' | 3035 | |||
2 | A' | 3161 | 3054 | 23 | A' | 3031 | |||
3 | A' | 3056 | 2953 | -13 | A' | 2966 | |||
4 | A' | 3055 | 2952 | -12 | A' | 2964 | |||
5 | A' | 1817 | 1755 | -16 | A' | 1771 | |||
6 | A' | 1517 | 1466 | 6 | A' | 1460 | |||
7 | A' | 1491 | 1441 | 1 | A' | 1440 | |||
8 | A' | 1485 | 1435 | 5 | A' | 1430 | |||
9 | A' | 1409 | 1362 | -13 | A' | 1375 | |||
10 | A' | 1270 | 1227 | -21 | A' | 1248 | |||
11 | A' | 1219 | 1178 | 19 | A' | 1159 | |||
12 | A' | 1076 | 1040 | -20 | A' | 1060 | |||
13 | A' | 988 | 955 | -25 | A' | 980 | |||
14 | A' | 861 | 832 | -12 | A' | 844 | |||
15 | A' | 646 | 624 | -15 | A' | 639 | |||
16 | A' | 423 | 408 | -21 | A' | 429 | |||
17 | A' | 282 | 273 | -30 | A' | 303 | |||
18 | A" | 3126 | 3021 | 16 | A" | 3005 | |||
19 | A" | 3113 | 3008 | 14 | A" | 2994 | |||
20 | A" | 1502 | 1451 | -9 | A" | 1460 | |||
21 | A" | 1492 | 1442 | 12 | A" | 1430 | |||
22 | A" | 1183 | 1143 | -44 | A" | 1187 | |||
23 | A" | 1074 | 1037 | 1 | A" | 1036 | |||
24 | A" | 608 | 588 | -19 | A" | 607 | |||
25 | A" | 180 | 174 | -13 | A" | 187 | |||
26 | A" | 127 | 122 | -14 | A" | 136 | |||
27 | A" | 38 | 37 | -73 | 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.