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' | 3473 | 3370 | 25 | A' | 3345 | |||
2 | A' | 3131 | 3038 | 63 | A' | 2975 | |||
3 | A' | 3102 | 3010 | 60 | A' | 2950 | |||
4 | A' | 3072 | 2981 | 63 | A' | 2918 | |||
5 | A' | 3056 | 2966 | 61 | A' | 2905 | |||
6 | A' | 2978 | 2890 | 3 | A' | 2887 | |||
7 | A' | 1635 | 1586 | -28 | A' | 1614 | |||
8 | A' | 1491 | 1447 | -20 | A' | 1467 | |||
9 | A' | 1464 | 1420 | -23 | A' | 1443 | |||
10 | A' | 1369 | 1329 | -61 | A' | 1390 | |||
11 | A' | 1275 | 1237 | -54 | A' | 1291 | |||
12 | A' | 1230 | 1194 | -43 | A' | 1237 | |||
13 | A' | 1152 | 1118 | -19 | A' | 1137 | |||
14 | A' | 1078 | 1046 | -74 | A' | 1120 | |||
15 | A' | 956 | 928 | -122 | A' | 1050 | |||
16 | A' | 879 | 853 | -112 | A' | 965 | |||
17 | A' | 845 | 820 | 32 | A' | 788 | |||
18 | A' | 801 | 777 | 25 | A' | 752 | |||
19 | A' | 675 | 656 | 50 | A' | 606 | |||
20 | A' | 404 | 392 | -56 | A' | 448 | |||
21 | A' | 140 | 136 | -38 | A' | 174 | |||
22 | A" | 3555 | 3450 | 39 | A" | 3411 | |||
23 | A" | 3109 | 3017 | 47 | A" | 2970 | |||
24 | A" | 3052 | 2962 | 5 | A" | 2957 | |||
25 | A" | 1456 | 1413 | -39 | A" | 1452 | |||
26 | A" | 1329 | 1289 | 76 | A" | 1213 | |||
27 | A" | 1256 | 1219 | 34 | A" | 1185 | |||
28 | A" | 1245 | 1208 | 40 | A" | 1168 | |||
29 | A" | 1211 | 1175 | 139 | A" | 1036 | |||
30 | A" | 1163 | 1129 | A" | 947 questionable | ||||
31 | A" | 1021 | 991 | 66 | A" | 925 | |||
32 | A" | 941 | 913 | 1 | A" | 912 | |||
33 | A" | 914 | 887 | 4 | A" | 883 | |||
34 | A" | 763 | 740 | -48 | A" | 788 | |||
35 | A" | 391 | 379 | 25 | A" | 354 | |||
36 | A" | 257 | 250 | 10 | A" | 240 |
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.