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' | 3527 | 3372 | 27 | A' | 3345 | |||
2 | A' | 3159 | 3020 | 45 | A' | 2975 | |||
3 | A' | 3131 | 2994 | 44 | A' | 2950 | |||
4 | A' | 3100 | 2964 | 46 | A' | 2918 | |||
5 | A' | 3084 | 2949 | 44 | A' | 2905 | |||
6 | A' | 3010 | 2877 | -10 | A' | 2887 | |||
7 | A' | 1661 | 1588 | -26 | A' | 1614 | |||
8 | A' | 1506 | 1440 | -27 | A' | 1467 | |||
9 | A' | 1475 | 1410 | -33 | A' | 1443 | |||
10 | A' | 1409 | 1347 | -43 | A' | 1390 | |||
11 | A' | 1300 | 1243 | -48 | A' | 1291 | |||
12 | A' | 1252 | 1197 | -40 | A' | 1237 | |||
13 | A' | 1174 | 1122 | -15 | A' | 1137 | |||
14 | A' | 1095 | 1047 | -73 | A' | 1120 | |||
15 | A' | 973 | 930 | -120 | A' | 1050 | |||
16 | A' | 899 | 859 | -106 | A' | 965 | |||
17 | A' | 871 | 833 | 45 | A' | 788 | |||
18 | A' | 820 | 784 | 32 | A' | 752 | |||
19 | A' | 674 | 644 | 38 | A' | 606 | |||
20 | A' | 402 | 384 | -64 | A' | 448 | |||
21 | A' | 144 | 138 | -36 | A' | 174 | |||
22 | A" | 3609 | 3451 | 40 | A" | 3411 | |||
23 | A" | 3137 | 2999 | 29 | A" | 2970 | |||
24 | A" | 3080 | 2945 | -12 | A" | 2957 | |||
25 | A" | 1463 | 1398 | -54 | A" | 1452 | |||
26 | A" | 1354 | 1294 | 81 | A" | 1213 | |||
27 | A" | 1283 | 1227 | 42 | A" | 1185 | |||
28 | A" | 1272 | 1216 | 48 | A" | 1168 | |||
29 | A" | 1235 | 1180 | 144 | A" | 1036 | |||
30 | A" | 1174 | 1122 | A" | 947 questionable | ||||
31 | A" | 1041 | 995 | 70 | A" | 925 | |||
32 | A" | 955 | 913 | 1 | A" | 912 | |||
33 | A" | 930 | 889 | 6 | A" | 883 | |||
34 | A" | 766 | 732 | -56 | A" | 788 | |||
35 | A" | 389 | 372 | 18 | A" | 354 | |||
36 | A" | 268 | 256 | 16 | 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.