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 | 3047 | 3037 | 27 | A1 | 3010 | |||
2 | A1 | 3027 | 3018 | 16 | A1 | 3002 | |||
3 | A1 | 1762 | 1757 | 14 | A1 | 1743 | |||
4 | A1 | 1448 | 1444 | 7 | A1 | 1437 | |||
5 | A1 | 1413 | 1408 | -2 | A1 | 1410 | |||
6 | A1 | 1022 | 1019 | -17 | A1 | 1036 | |||
7 | A1 | 997 | 994 | -8 | A1 | 1002 | |||
8 | A1 | 707 | 705 | -18 | A1 | 723 | |||
9 | A2 | 3091 | 3082 | 31 | A2 | 3051 | |||
10 | A2 | 1133 | 1130 | -14 | A2 | 1144 | |||
11 | A2 | 936 | 933 | -4 | A2 | 937 | |||
12 | A2 | 604 | 602 | -14 | A2 | 616 | |||
13 | B1 | 3104 | 3095 | 24 | B1 | 3071 | |||
14 | B1 | 1066 | 1063 | -9 | B1 | 1072 | |||
15 | B1 | 884 | 882 | -7 | B1 | 889 | |||
16 | B1 | 734 | 731 | -17 | B1 | 748 | |||
17 | B1 | 277 | 276 | -84 | B1 | 360 | |||
18 | B2 | 3120 | 3111 | 25 | B2 | 3086 | |||
19 | B2 | 3028 | 3019 | 20 | B2 | 2999 | |||
20 | B2 | 1417 | 1413 | 60 | B2 | 1353 | |||
21 | B2 | 1111 | 1107 | -67 | B2 | 1174 | |||
22 | B2 | 1036 | 1033 | -92 | B2 | 1125 | |||
23 | B2 | 870 | 867 | 75 | B2 | 792 | |||
24 | B2 | 350 | 349 | 59 | 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.