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 | A' | 3222 | 3085 | 19 | A' | 3066 | |||
2 | A' | 3127 | 2994 | 36 | A' | 2958 | |||
3 | A' | 3091 | 2959 | 43 | A' | 2916 | |||
4 | A' | 3070 | 2939 | 37 | A' | 2902 | |||
5 | A' | 3028 | 2898 | 46 | A' | 2852 | |||
6 | A' | 1705 | 1633 | 17 | A' | 1616 | |||
7 | A' | 1504 | 1440 | -27 | A' | 1467 | |||
8 | A' | 1479 | 1416 | -33 | A' | 1449 | |||
9 | A' | 1335 | 1278 | -24 | A' | 1302 | |||
10 | A' | 1234 | 1181 | -103 | A' | 1284 | |||
11 | A' | 1130 | 1082 | -131 | A' | 1213 | |||
12 | A' | 1068 | 1022 | -26 | A' | 1048 | |||
13 | A' | 993 | 951 | -13 | A' | 964 | |||
14 | A' | 929 | 889 | -73 | A' | 962 | |||
15 | A' | 829 | 794 | -110 | A' | 904 | |||
16 | A' | 719 | 689 | -3 | A' | 692 | |||
17 | A' | 600 | 574 | -29 | A' | 603 | |||
18 | A' | 154 | 147 | -107 | A' | 254 | |||
19 | A" | 3196 | 3060 | 21 | A" | 3039 | |||
20 | A" | 3084 | 2952 | -15 | A" | 2967 | |||
21 | A" | 3030 | 2901 | -26 | A" | 2927 | |||
22 | A" | 1485 | 1422 | -45 | A" | 1467 | |||
23 | A" | 1390 | 1330 | -102 | A" | 1432 | |||
24 | A" | 1327 | 1270 | -86 | A" | 1356 | |||
25 | A" | 1309 | 1253 | -49 | A" | 1302 | |||
26 | A" | 1231 | 1178 | -119 | A" | 1297 | |||
27 | A" | 1153 | 1104 | -103 | A" | 1207 | |||
28 | A" | 1053 | 1008 | -105 | A" | 1113 | |||
29 | A" | 985 | 943 | -139 | A" | 1082 | |||
30 | A" | 933 | 893 | -44 | A" | 937 | |||
31 | A" | 896 | 858 | 58 | A" | 800 | |||
32 | A" | 784 | 751 | 49 | A" | 702 | |||
33 | A" | 395 | 379 | -8 | A" | 387 |
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.