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 | 3105 | 2965 | 6 | A1 | 2959 | |||
2 | A1 | 3055 | 2917 | -13 | A1 | 2930 | |||
3 | A1 | 1548 | 1478 | 5 | A1 | 1473 | |||
4 | A1 | 1496 | 1429 | -32 | A1 | 1461 | |||
5 | A1 | 1404 | 1341 | -1 | A1 | 1342 | |||
6 | A1 | 1070 | 1022 | -112 | A1 | 1134 | |||
7 | A1 | 954 | 911 | -107 | A1 | 1018 | |||
8 | A1 | 822 | 785 | -123 | A1 | 908 | |||
9 | A2 | 3096 | 2957 | -43 | A2 | 3000 | |||
10 | A2 | 1249 | 1193 | -90 | A2 | 1283 | |||
11 | A2 | 1180 | 1127 | -58 | A2 | 1185 | |||
12 | A2 | 851 | 813 | -173 | A2 | 986 | |||
13 | B1 | 3165 | 3023 | 16 | B1 | 3007 | |||
14 | B1 | 3095 | 2956 | 16 | B1 | 2940 | |||
15 | B1 | 1212 | 1158 | -67 | B1 | 1225 | |||
16 | B1 | 1162 | 1110 | -32 | B1 | 1142 | |||
17 | B1 | 775 | 740 | -96 | B1 | 836 | |||
18 | B1 | 21i | 20i | -110 | B1 | 90 | |||
19 | B2 | 3045 | 2908 | -58 | B2 | 2966 | |||
20 | B2 | 1519 | 1451 | -57 | B2 | 1508 | |||
21 | B2 | 1346 | 1285 | -173 | B2 | 1458 | |||
22 | B2 | 1291 | 1233 | -130 | B2 | 1363 | |||
23 | B2 | 1074 | 1026 | -202 | B2 | 1228 | |||
24 | B2 | 966 | 922 | -14 | 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.