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 | 3182 | 3028 | 18 | A1 | 3010 | |||
2 | A1 | 3173 | 3019 | 17 | A1 | 3002 | |||
3 | A1 | 1847 | 1757 | 14 | A1 | 1743 | |||
4 | A1 | 1502 | 1429 | -8 | A1 | 1437 | |||
5 | A1 | 1461 | 1390 | -20 | A1 | 1410 | |||
6 | A1 | 1079 | 1026 | -10 | A1 | 1036 | |||
7 | A1 | 1015 | 965 | -37 | A1 | 1002 | |||
8 | A1 | 754 | 717 | -6 | A1 | 723 | |||
9 | A2 | 3241 | 3084 | 33 | A2 | 3051 | |||
10 | A2 | 1173 | 1116 | -28 | A2 | 1144 | |||
11 | A2 | 959 | 913 | -24 | A2 | 937 | |||
12 | A2 | 620 | 590 | -26 | A2 | 616 | |||
13 | B1 | 3258 | 3100 | 29 | B1 | 3071 | |||
14 | B1 | 1101 | 1048 | -24 | B1 | 1072 | |||
15 | B1 | 945 | 900 | 11 | B1 | 889 | |||
16 | B1 | 753 | 716 | -32 | B1 | 748 | |||
17 | B1 | 290 | 276 | -84 | B1 | 360 | |||
18 | B2 | 3253 | 3095 | 9 | B2 | 3086 | |||
19 | B2 | 3162 | 3009 | 10 | B2 | 2999 | |||
20 | B2 | 1459 | 1388 | 35 | B2 | 1353 | |||
21 | B2 | 1153 | 1097 | -77 | B2 | 1174 | |||
22 | B2 | 1050 | 999 | -126 | B2 | 1125 | |||
23 | B2 | 923 | 878 | 86 | B2 | 792 | |||
24 | B2 | 349 | 332 | 42 | 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.