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 | 3123 | 2916 | -43 | A1 | 2959 | |||
2 | A1 | 3076 | 2872 | -58 | A1 | 2930 | |||
3 | A1 | 1573 | 1468 | -5 | A1 | 1473 | |||
4 | A1 | 1515 | 1415 | -46 | A1 | 1461 | |||
5 | A1 | 1412 | 1318 | -24 | A1 | 1342 | |||
6 | A1 | 1080 | 1008 | -126 | A1 | 1134 | |||
7 | A1 | 966 | 902 | -116 | A1 | 1018 | |||
8 | A1 | 833 | 778 | -130 | A1 | 908 | |||
9 | A2 | 3118 | 2911 | -89 | A2 | 3000 | |||
10 | A2 | 1255 | 1172 | -111 | A2 | 1283 | |||
11 | A2 | 1191 | 1112 | -73 | A2 | 1185 | |||
12 | A2 | 846 | 790 | -196 | A2 | 986 | |||
13 | B1 | 3181 | 2970 | -37 | B1 | 3007 | |||
14 | B1 | 3116 | 2910 | -30 | B1 | 2940 | |||
15 | B1 | 1224 | 1143 | -82 | B1 | 1225 | |||
16 | B1 | 1175 | 1097 | -45 | B1 | 1142 | |||
17 | B1 | 775 | 724 | -112 | B1 | 836 | |||
18 | B1 | 36 | 33 | -57 | B1 | 90 | |||
19 | B2 | 3068 | 2865 | -102 | B2 | 2966 | |||
20 | B2 | 1544 | 1441 | -67 | B2 | 1508 | |||
21 | B2 | 1343 | 1254 | -204 | B2 | 1458 | |||
22 | B2 | 1285 | 1199 | -164 | B2 | 1363 | |||
23 | B2 | 1092 | 1019 | -209 | B2 | 1228 | |||
24 | B2 | 964 | 900 | -36 | 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.