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 | 3004 | 2987 | 28 | A1 | 2959 | |||
2 | A1 | 2931 | 2915 | -15 | A1 | 2930 | |||
3 | A1 | 1503 | 1494 | 21 | A1 | 1473 | |||
4 | A1 | 1453 | 1445 | -16 | A1 | 1461 | |||
5 | A1 | 1338 | 1330 | -12 | A1 | 1342 | |||
6 | A1 | 1006 | 1000 | -134 | A1 | 1134 | |||
7 | A1 | 878 | 873 | -145 | A1 | 1018 | |||
8 | A1 | 789 | 785 | -123 | A1 | 908 | |||
9 | A2 | 2958 | 2942 | -58 | A2 | 3000 | |||
10 | A2 | 1199 | 1193 | -90 | A2 | 1283 | |||
11 | A2 | 1125 | 1119 | -66 | A2 | 1185 | |||
12 | A2 | 814 | 809 | -177 | A2 | 986 | |||
13 | B1 | 3055 | 3038 | 31 | B1 | 3007 | |||
14 | B1 | 2957 | 2941 | 1 | B1 | 2940 | |||
15 | B1 | 1155 | 1149 | -76 | B1 | 1225 | |||
16 | B1 | 1106 | 1099 | -43 | B1 | 1142 | |||
17 | B1 | 743 | 739 | -97 | B1 | 836 | |||
18 | B1 | 64 | 64 | -26 | B1 | 90 | |||
19 | B2 | 2920 | 2904 | -62 | B2 | 2966 | |||
20 | B2 | 1473 | 1465 | -43 | B2 | 1508 | |||
21 | B2 | 1270 | 1263 | -195 | B2 | 1458 | |||
22 | B2 | 1220 | 1213 | -150 | B2 | 1363 | |||
23 | B2 | 977 | 971 | -257 | B2 | 1228 | |||
24 | B2 | 910 | 905 | -31 | 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.