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' | 3175 | 3077 | 11 | A' | 3066 | |||
2 | A' | 3081 | 2987 | 29 | A' | 2958 | |||
3 | A' | 3045 | 2952 | 36 | A' | 2916 | |||
4 | A' | 3025 | 2932 | 30 | A' | 2902 | |||
5 | A' | 2987 | 2896 | 44 | A' | 2852 | |||
6 | A' | 1651 | 1601 | -15 | A' | 1616 | |||
7 | A' | 1520 | 1474 | 7 | A' | 1467 | |||
8 | A' | 1492 | 1447 | -2 | A' | 1449 | |||
9 | A' | 1325 | 1285 | -17 | A' | 1302 | |||
10 | A' | 1225 | 1188 | -96 | A' | 1284 | |||
11 | A' | 1117 | 1083 | -130 | A' | 1213 | |||
12 | A' | 1063 | 1031 | -17 | A' | 1048 | |||
13 | A' | 959 | 930 | -34 | A' | 964 | |||
14 | A' | 894 | 866 | -96 | A' | 962 | |||
15 | A' | 812 | 787 | -117 | A' | 904 | |||
16 | A' | 705 | 683 | -9 | A' | 692 | |||
17 | A' | 605 | 587 | -16 | A' | 603 | |||
18 | A' | 141 | 137 | -117 | A' | 254 | |||
19 | A" | 3150 | 3054 | 15 | A" | 3039 | |||
20 | A" | 3036 | 2943 | -24 | A" | 2967 | |||
21 | A" | 2988 | 2897 | -30 | A" | 2927 | |||
22 | A" | 1500 | 1454 | -13 | A" | 1467 | |||
23 | A" | 1372 | 1330 | -102 | A" | 1432 | |||
24 | A" | 1317 | 1277 | -79 | A" | 1356 | |||
25 | A" | 1297 | 1258 | -44 | A" | 1302 | |||
26 | A" | 1222 | 1185 | -112 | A" | 1297 | |||
27 | A" | 1144 | 1109 | -98 | A" | 1207 | |||
28 | A" | 1026 | 995 | -118 | A" | 1113 | |||
29 | A" | 952 | 923 | -159 | A" | 1082 | |||
30 | A" | 907 | 879 | -58 | A" | 937 | |||
31 | A" | 883 | 856 | 56 | A" | 800 | |||
32 | A" | 770 | 747 | 45 | A" | 702 | |||
33 | A" | 382 | 371 | -16 | 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.