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' | 3889 | 3176 | -169 | A' | 3345 | |||
2 | A' | 3753 | 3064 | 89 | A' | 2975 | |||
3 | A' | 3745 | 3058 | 108 | A' | 2950 | |||
4 | A' | 3626 | 2961 | 43 | A' | 2918 | |||
5 | A' | 3615 | 2951 | 46 | A' | 2905 | |||
6 | A' | 3596 | 2936 | 49 | A' | 2887 | |||
7 | A' | 2012 | 1643 | 29 | A' | 1614 | |||
8 | A' | 1829 | 1493 | 26 | A' | 1467 | |||
9 | A' | 1799 | 1469 | 26 | A' | 1443 | |||
10 | A' | 1697 | 1385 | -5 | A' | 1390 | |||
11 | A' | 1572 | 1284 | -7 | A' | 1291 | |||
12 | A' | 1466 | 1197 | -40 | A' | 1237 | |||
13 | A' | 1371 | 1119 | -18 | A' | 1137 | |||
14 | A' | 1343 | 1096 | -24 | A' | 1120 | |||
15 | A' | 1171 | 956 | -94 | A' | 1050 | |||
16 | A' | 1103 | 901 | -64 | A' | 965 | |||
17 | A' | 1050 | 857 | 69 | A' | 788 | |||
18 | A' | 908 | 741 | -11 | A' | 752 | |||
19 | A' | 769 | 628 | 22 | A' | 606 | |||
20 | A' | 467 | 382 | -66 | A' | 448 | |||
21 | A' | 105 | 86 | -88 | A' | 174 | |||
22 | A" | 4073 | 3326 | -85 | A" | 3411 | |||
23 | A" | 3749 | 3061 | 91 | A" | 2970 | |||
24 | A" | 3618 | 2954 | -3 | A" | 2957 | |||
25 | A" | 1797 | 1467 | 15 | A" | 1452 | |||
26 | A" | 1648 | 1345 | 132 | A" | 1213 | |||
27 | A" | 1557 | 1271 | 86 | A" | 1185 | |||
28 | A" | 1520 | 1241 | 73 | A" | 1168 | |||
29 | A" | 1467 | 1198 | 162 | A" | 1036 | |||
30 | A" | 1447 | 1181 | A" | 947 questionable | ||||
31 | A" | 1218 | 994 | 69 | A" | 925 | |||
32 | A" | 1174 | 959 | 47 | A" | 912 | |||
33 | A" | 1139 | 930 | 47 | A" | 883 | |||
34 | A" | 923 | 754 | -34 | A" | 788 | |||
35 | A" | 403 | 329 | -25 | A" | 354 | |||
36 | A" | 245 | 200 | -40 | 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.