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 | 3160 | 3023 | 13 | A1 | 3010 | |||
2 | A1 | 3138 | 3002 | 0 | A1 | 3002 | |||
3 | A1 | 1865 | 1784 | 41 | A1 | 1743 | |||
4 | A1 | 1485 | 1420 | -17 | A1 | 1437 | |||
5 | A1 | 1441 | 1378 | -32 | A1 | 1410 | |||
6 | A1 | 1091 | 1043 | 7 | A1 | 1036 | |||
7 | A1 | 1038 | 993 | -9 | A1 | 1002 | |||
8 | A1 | 767 | 734 | 11 | A1 | 723 | |||
9 | A2 | 3214 | 3075 | 24 | A2 | 3051 | |||
10 | A2 | 1165 | 1114 | -30 | A2 | 1144 | |||
11 | A2 | 951 | 909 | -28 | A2 | 937 | |||
12 | A2 | 609 | 583 | -33 | A2 | 616 | |||
13 | B1 | 3226 | 3086 | 15 | B1 | 3071 | |||
14 | B1 | 1091 | 1044 | -28 | B1 | 1072 | |||
15 | B1 | 915 | 876 | -13 | B1 | 889 | |||
16 | B1 | 754 | 722 | -26 | B1 | 748 | |||
17 | B1 | 294 | 281 | -79 | B1 | 360 | |||
18 | B2 | 3248 | 3107 | 21 | B2 | 3086 | |||
19 | B2 | 3137 | 3001 | 2 | B2 | 2999 | |||
20 | B2 | 1444 | 1381 | 28 | B2 | 1353 | |||
21 | B2 | 1146 | 1096 | -78 | B2 | 1174 | |||
22 | B2 | 1072 | 1026 | -99 | B2 | 1125 | |||
23 | B2 | 915 | 876 | 84 | B2 | 792 | |||
24 | B2 | 353 | 338 | 48 | 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.