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' | 3224 | 3088 | 22 | A' | 3066 | |||
2 | A' | 3131 | 2998 | 40 | A' | 2958 | |||
3 | A' | 3089 | 2959 | 43 | A' | 2916 | |||
4 | A' | 3069 | 2939 | 37 | A' | 2902 | |||
5 | A' | 3025 | 2897 | 45 | A' | 2852 | |||
6 | A' | 1707 | 1635 | 19 | A' | 1616 | |||
7 | A' | 1497 | 1434 | -33 | A' | 1467 | |||
8 | A' | 1472 | 1410 | -39 | A' | 1449 | |||
9 | A' | 1330 | 1274 | -28 | A' | 1302 | |||
10 | A' | 1227 | 1175 | -109 | A' | 1284 | |||
11 | A' | 1126 | 1078 | -135 | A' | 1213 | |||
12 | A' | 1064 | 1019 | -29 | A' | 1048 | |||
13 | A' | 992 | 950 | -14 | A' | 964 | |||
14 | A' | 928 | 889 | -73 | A' | 962 | |||
15 | A' | 825 | 790 | -114 | A' | 904 | |||
16 | A' | 720 | 689 | -3 | A' | 692 | |||
17 | A' | 596 | 571 | -32 | A' | 603 | |||
18 | A' | 152 | 145 | -109 | A' | 254 | |||
19 | A" | 3198 | 3063 | 24 | A" | 3039 | |||
20 | A" | 3082 | 2952 | -15 | A" | 2967 | |||
21 | A" | 3026 | 2898 | -29 | A" | 2927 | |||
22 | A" | 1479 | 1416 | -51 | A" | 1467 | |||
23 | A" | 1382 | 1323 | -109 | A" | 1432 | |||
24 | A" | 1322 | 1266 | -90 | A" | 1356 | |||
25 | A" | 1297 | 1242 | -60 | A" | 1302 | |||
26 | A" | 1225 | 1173 | -124 | A" | 1297 | |||
27 | A" | 1143 | 1095 | -112 | A" | 1207 | |||
28 | A" | 1052 | 1008 | -105 | A" | 1113 | |||
29 | A" | 978 | 936 | -146 | A" | 1082 | |||
30 | A" | 934 | 894 | -43 | A" | 937 | |||
31 | A" | 894 | 856 | 56 | A" | 800 | |||
32 | A" | 776 | 743 | 41 | A" | 702 | |||
33 | A" | 391 | 374 | -13 | 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.