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 | A1 | 3060 | 3022 | 12 | A1 | 3010 | |||
2 | A1 | 3042 | 3005 | 3 | A1 | 3002 | |||
3 | A1 | 1839 | 1816 | 73 | A1 | 1743 | |||
4 | A1 | 1409 | 1392 | -45 | A1 | 1437 | |||
5 | A1 | 1367 | 1350 | -60 | A1 | 1410 | |||
6 | A1 | 1079 | 1066 | 30 | A1 | 1036 | |||
7 | A1 | 980 | 968 | -34 | A1 | 1002 | |||
8 | A1 | 759 | 749 | 26 | A1 | 723 | |||
9 | A2 | 3117 | 3079 | 28 | A2 | 3051 | |||
10 | A2 | 1120 | 1106 | -38 | A2 | 1144 | |||
11 | A2 | 917 | 906 | -31 | A2 | 937 | |||
12 | A2 | 591 | 584 | -32 | A2 | 616 | |||
13 | B1 | 3129 | 3090 | 19 | B1 | 3071 | |||
14 | B1 | 1049 | 1036 | -36 | B1 | 1072 | |||
15 | B1 | 869 | 859 | -30 | B1 | 889 | |||
16 | B1 | 729 | 720 | -28 | B1 | 748 | |||
17 | B1 | 282 | 279 | -81 | B1 | 360 | |||
18 | B2 | 3146 | 3107 | 21 | B2 | 3086 | |||
19 | B2 | 3042 | 3004 | 5 | B2 | 2999 | |||
20 | B2 | 1368 | 1352 | -1 | B2 | 1353 | |||
21 | B2 | 1109 | 1095 | -79 | B2 | 1174 | |||
22 | B2 | 1019 | 1007 | -118 | B2 | 1125 | |||
23 | B2 | 887 | 876 | 84 | B2 | 792 | |||
24 | B2 | 347 | 343 | 53 | B2 | 290 |
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.