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 | 3128 | 2967 | 8 | A1 | 2959 | |||
2 | A1 | 3076 | 2919 | -11 | A1 | 2930 | |||
3 | A1 | 1598 | 1516 | 43 | A1 | 1473 | |||
4 | A1 | 1541 | 1462 | 1 | A1 | 1461 | |||
5 | A1 | 1413 | 1341 | -1 | A1 | 1342 | |||
6 | A1 | 1066 | 1012 | -122 | A1 | 1134 | |||
7 | A1 | 943 | 895 | -123 | A1 | 1018 | |||
8 | A1 | 818 | 776 | -132 | A1 | 908 | |||
9 | A2 | 3115 | 2956 | -44 | A2 | 3000 | |||
10 | A2 | 1263 | 1198 | -85 | A2 | 1283 | |||
11 | A2 | 1184 | 1123 | -62 | A2 | 1185 | |||
12 | A2 | 860 | 816 | -170 | A2 | 986 | |||
13 | B1 | 3184 | 3021 | 14 | B1 | 3007 | |||
14 | B1 | 3114 | 2955 | 15 | B1 | 2940 | |||
15 | B1 | 1222 | 1159 | -66 | B1 | 1225 | |||
16 | B1 | 1168 | 1108 | -34 | B1 | 1142 | |||
17 | B1 | 785 | 745 | -91 | B1 | 836 | |||
18 | B1 | 23 | 22 | -68 | B1 | 90 | |||
19 | B2 | 3067 | 2910 | -56 | B2 | 2966 | |||
20 | B2 | 1568 | 1488 | -20 | B2 | 1508 | |||
21 | B2 | 1337 | 1268 | -190 | B2 | 1458 | |||
22 | B2 | 1293 | 1227 | -136 | B2 | 1363 | |||
23 | B2 | 1057 | 1002 | -226 | B2 | 1228 | |||
24 | B2 | 968 | 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.