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 | 3132 | 2976 | 17 | A1 | 2959 | |||
2 | A1 | 3084 | 2930 | 0 | A1 | 2930 | |||
3 | A1 | 1572 | 1494 | 21 | A1 | 1473 | |||
4 | A1 | 1513 | 1437 | -24 | A1 | 1461 | |||
5 | A1 | 1414 | 1344 | 2 | A1 | 1342 | |||
6 | A1 | 1075 | 1022 | -112 | A1 | 1134 | |||
7 | A1 | 957 | 909 | -109 | A1 | 1018 | |||
8 | A1 | 817 | 776 | -132 | A1 | 908 | |||
9 | A2 | 3136 | 2980 | -20 | A2 | 3000 | |||
10 | A2 | 1257 | 1195 | -88 | A2 | 1283 | |||
11 | A2 | 1192 | 1132 | -53 | A2 | 1185 | |||
12 | A2 | 856 | 814 | -172 | A2 | 986 | |||
13 | B1 | 3203 | 3044 | 37 | B1 | 3007 | |||
14 | B1 | 3134 | 2978 | 38 | B1 | 2940 | |||
15 | B1 | 1217 | 1157 | -68 | B1 | 1225 | |||
16 | B1 | 1174 | 1116 | -26 | B1 | 1142 | |||
17 | B1 | 784 | 745 | -91 | B1 | 836 | |||
18 | B1 | 46i | 44i | -133 | B1 | 90 | |||
19 | B2 | 3076 | 2922 | -44 | B2 | 2966 | |||
20 | B2 | 1543 | 1466 | -42 | B2 | 1508 | |||
21 | B2 | 1344 | 1277 | -181 | B2 | 1458 | |||
22 | B2 | 1277 | 1214 | -149 | B2 | 1363 | |||
23 | B2 | 1071 | 1017 | -211 | B2 | 1228 | |||
24 | B2 | 977 | 928 | -8 | 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.