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 | 3130 | 2972 | 13 | A1 | 2959 | |||
2 | A1 | 3068 | 2913 | -17 | A1 | 2930 | |||
3 | A1 | 1580 | 1500 | 27 | A1 | 1473 | |||
4 | A1 | 1519 | 1442 | -19 | A1 | 1461 | |||
5 | A1 | 1409 | 1338 | -4 | A1 | 1342 | |||
6 | A1 | 1089 | 1034 | -100 | A1 | 1134 | |||
7 | A1 | 973 | 924 | -94 | A1 | 1018 | |||
8 | A1 | 814 | 773 | -135 | A1 | 908 | |||
9 | A2 | 3106 | 2948 | -52 | A2 | 3000 | |||
10 | A2 | 1250 | 1187 | -96 | A2 | 1283 | |||
11 | A2 | 1183 | 1123 | -62 | A2 | 1185 | |||
12 | A2 | 848 | 805 | -181 | A2 | 986 | |||
13 | B1 | 3188 | 3026 | 19 | B1 | 3007 | |||
14 | B1 | 3105 | 2948 | 8 | B1 | 2940 | |||
15 | B1 | 1211 | 1150 | -75 | B1 | 1225 | |||
16 | B1 | 1165 | 1106 | -36 | B1 | 1142 | |||
17 | B1 | 775 | 736 | -100 | B1 | 836 | |||
18 | B1 | 10 | 10 | -80 | B1 | 90 | |||
19 | B2 | 3057 | 2902 | -64 | B2 | 2966 | |||
20 | B2 | 1548 | 1470 | -38 | B2 | 1508 | |||
21 | B2 | 1330 | 1263 | -195 | B2 | 1458 | |||
22 | B2 | 1279 | 1214 | -149 | B2 | 1363 | |||
23 | B2 | 1099 | 1043 | -185 | B2 | 1228 | |||
24 | B2 | 978 | 929 | -7 | 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.