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 | 2983 | 24 | A1 | 2959 | |||
2 | A1 | 3081 | 2936 | 6 | A1 | 2930 | |||
3 | A1 | 1559 | 1485 | 12 | A1 | 1473 | |||
4 | A1 | 1506 | 1435 | -26 | A1 | 1461 | |||
5 | A1 | 1376 | 1311 | -31 | A1 | 1342 | |||
6 | A1 | 1057 | 1007 | -127 | A1 | 1134 | |||
7 | A1 | 932 | 888 | -130 | A1 | 1018 | |||
8 | A1 | 798 | 760 | -148 | A1 | 908 | |||
9 | A2 | 3135 | 2987 | -13 | A2 | 3000 | |||
10 | A2 | 1246 | 1188 | -95 | A2 | 1283 | |||
11 | A2 | 1173 | 1118 | -67 | A2 | 1185 | |||
12 | A2 | 837 | 798 | -188 | A2 | 986 | |||
13 | B1 | 3199 | 3048 | 41 | B1 | 3007 | |||
14 | B1 | 3133 | 2985 | 45 | B1 | 2940 | |||
15 | B1 | 1205 | 1148 | -77 | B1 | 1225 | |||
16 | B1 | 1149 | 1095 | -47 | B1 | 1142 | |||
17 | B1 | 766 | 730 | -106 | B1 | 836 | |||
18 | B1 | 96i | 92i | -181 | B1 | 90 | |||
19 | B2 | 3075 | 2930 | -36 | B2 | 2966 | |||
20 | B2 | 1531 | 1459 | -49 | B2 | 1508 | |||
21 | B2 | 1321 | 1259 | -199 | B2 | 1458 | |||
22 | B2 | 1258 | 1198 | -165 | B2 | 1363 | |||
23 | B2 | 1045 | 996 | -232 | B2 | 1228 | |||
24 | B2 | 963 | 918 | -18 | 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.