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 | A1 | 3037 | 2995 | 36 | A1 | 2959 | |||
2 | A1 | 2999 | 2958 | 28 | A1 | 2930 | |||
3 | A1 | 1531 | 1510 | 37 | A1 | 1473 | |||
4 | A1 | 1488 | 1468 | 7 | A1 | 1461 | |||
5 | A1 | 1329 | 1311 | -31 | A1 | 1342 | |||
6 | A1 | 1008 | 994 | -140 | A1 | 1134 | |||
7 | A1 | 843 | 831 | -187 | A1 | 1018 | |||
8 | A1 | 766 | 756 | -152 | A1 | 908 | |||
9 | A2 | 3046 | 3004 | 4 | A2 | 3000 | |||
10 | A2 | 1224 | 1207 | -76 | A2 | 1283 | |||
11 | A2 | 1098 | 1083 | -102 | A2 | 1185 | |||
12 | A2 | 849 | 838 | -148 | A2 | 986 | |||
13 | B1 | 3099 | 3056 | 49 | B1 | 3007 | |||
14 | B1 | 3045 | 3003 | 63 | B1 | 2940 | |||
15 | B1 | 1177 | 1161 | -64 | B1 | 1225 | |||
16 | B1 | 1076 | 1061 | -81 | B1 | 1142 | |||
17 | B1 | 768 | 757 | -79 | B1 | 836 | |||
18 | B1 | 54 | 53 | -36 | B1 | 90 | |||
19 | B2 | 2989 | 2948 | -18 | B2 | 2966 | |||
20 | B2 | 1505 | 1485 | -23 | B2 | 1508 | |||
21 | B2 | 1275 | 1257 | -201 | B2 | 1458 | |||
22 | B2 | 1253 | 1236 | -127 | B2 | 1363 | |||
23 | B2 | 970 | 957 | -271 | B2 | 1228 | |||
24 | B2 | 900 | 888 | -48 | B2 | 936 |
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.