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' | 3123 | 3106 | 40 | A' | 3066 | |||
2 | A' | 3023 | 3006 | 48 | A' | 2958 | |||
3 | A' | 2984 | 2968 | 52 | A' | 2916 | |||
4 | A' | 2961 | 2945 | 43 | A' | 2902 | |||
5 | A' | 2922 | 2906 | 54 | A' | 2852 | |||
6 | A' | 1625 | 1616 | 0 | A' | 1616 | |||
7 | A' | 1467 | 1459 | -8 | A' | 1467 | |||
8 | A' | 1445 | 1437 | -12 | A' | 1449 | |||
9 | A' | 1284 | 1277 | -25 | A' | 1302 | |||
10 | A' | 1193 | 1187 | -97 | A' | 1284 | |||
11 | A' | 1102 | 1096 | -117 | A' | 1213 | |||
12 | A' | 1041 | 1035 | -13 | A' | 1048 | |||
13 | A' | 945 | 939 | -25 | A' | 964 | |||
14 | A' | 873 | 868 | -94 | A' | 962 | |||
15 | A' | 792 | 788 | -116 | A' | 904 | |||
16 | A' | 697 | 694 | 2 | A' | 692 | |||
17 | A' | 605 | 601 | -2 | A' | 603 | |||
18 | A' | 124 | 123 | -131 | A' | 254 | |||
19 | A" | 3098 | 3080 | 41 | A" | 3039 | |||
20 | A" | 2966 | 2950 | -17 | A" | 2967 | |||
21 | A" | 2922 | 2906 | -21 | A" | 2927 | |||
22 | A" | 1448 | 1440 | -27 | A" | 1467 | |||
23 | A" | 1339 | 1332 | -100 | A" | 1432 | |||
24 | A" | 1278 | 1271 | -85 | A" | 1356 | |||
25 | A" | 1267 | 1260 | -42 | A" | 1302 | |||
26 | A" | 1186 | 1179 | -118 | A" | 1297 | |||
27 | A" | 1113 | 1107 | -100 | A" | 1207 | |||
28 | A" | 1002 | 997 | -116 | A" | 1113 | |||
29 | A" | 936 | 931 | -151 | A" | 1082 | |||
30 | A" | 892 | 887 | -50 | A" | 937 | |||
31 | A" | 865 | 861 | 61 | A" | 800 | |||
32 | A" | 759 | 754 | 52 | A" | 702 | |||
33 | A" | 378 | 376 | -11 | 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.