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 | 3140 | 2967 | 8 | A1 | 2959 | |||
2 | A1 | 3093 | 2922 | -8 | A1 | 2930 | |||
3 | A1 | 1574 | 1487 | 14 | A1 | 1473 | |||
4 | A1 | 1515 | 1432 | -29 | A1 | 1461 | |||
5 | A1 | 1412 | 1334 | -8 | A1 | 1342 | |||
6 | A1 | 1081 | 1021 | -113 | A1 | 1134 | |||
7 | A1 | 968 | 915 | -103 | A1 | 1018 | |||
8 | A1 | 835 | 789 | -119 | A1 | 908 | |||
9 | A2 | 3135 | 2962 | -38 | A2 | 3000 | |||
10 | A2 | 1255 | 1186 | -97 | A2 | 1283 | |||
11 | A2 | 1193 | 1127 | -58 | A2 | 1185 | |||
12 | A2 | 845 | 798 | -188 | A2 | 986 | |||
13 | B1 | 3199 | 3022 | 15 | B1 | 3007 | |||
14 | B1 | 3134 | 2961 | 21 | B1 | 2940 | |||
15 | B1 | 1225 | 1158 | -67 | B1 | 1225 | |||
16 | B1 | 1176 | 1111 | -31 | B1 | 1142 | |||
17 | B1 | 775 | 732 | -104 | B1 | 836 | |||
18 | B1 | 39 | 37 | -53 | B1 | 90 | |||
19 | B2 | 3085 | 2914 | -52 | B2 | 2966 | |||
20 | B2 | 1545 | 1459 | -49 | B2 | 1508 | |||
21 | B2 | 1343 | 1269 | -189 | B2 | 1458 | |||
22 | B2 | 1280 | 1210 | -153 | B2 | 1363 | |||
23 | B2 | 1095 | 1034 | -194 | B2 | 1228 | |||
24 | B2 | 962 | 909 | -27 | 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.