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 | 3171 | 2981 | 22 | A1 | 2959 | |||
2 | A1 | 3108 | 2922 | -8 | A1 | 2930 | |||
3 | A1 | 1580 | 1485 | 12 | A1 | 1473 | |||
4 | A1 | 1523 | 1431 | -30 | A1 | 1461 | |||
5 | A1 | 1403 | 1319 | -23 | A1 | 1342 | |||
6 | A1 | 1085 | 1019 | -115 | A1 | 1134 | |||
7 | A1 | 965 | 907 | -111 | A1 | 1018 | |||
8 | A1 | 816 | 767 | -141 | A1 | 908 | |||
9 | A2 | 3161 | 2971 | -29 | A2 | 3000 | |||
10 | A2 | 1271 | 1195 | -88 | A2 | 1283 | |||
11 | A2 | 1198 | 1126 | -59 | A2 | 1185 | |||
12 | A2 | 853 | 801 | -185 | A2 | 986 | |||
13 | B1 | 3243 | 3048 | 41 | B1 | 3007 | |||
14 | B1 | 3160 | 2970 | 30 | B1 | 2940 | |||
15 | B1 | 1228 | 1154 | -71 | B1 | 1225 | |||
16 | B1 | 1169 | 1099 | -43 | B1 | 1142 | |||
17 | B1 | 777 | 731 | -105 | B1 | 836 | |||
18 | B1 | 81i | 76i | -166 | B1 | 90 | |||
19 | B2 | 3101 | 2914 | -52 | B2 | 2966 | |||
20 | B2 | 1551 | 1458 | -50 | B2 | 1508 | |||
21 | B2 | 1336 | 1256 | -202 | B2 | 1458 | |||
22 | B2 | 1278 | 1201 | -162 | B2 | 1363 | |||
23 | B2 | 1081 | 1016 | -212 | B2 | 1228 | |||
24 | B2 | 985 | 926 | -10 | 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.