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 | 3119 | 3014 | 4 | A1 | 3010 | |||
2 | A1 | 3100 | 2995 | -7 | A1 | 3002 | |||
3 | A1 | 1837 | 1775 | 32 | A1 | 1743 | |||
4 | A1 | 1496 | 1446 | 9 | A1 | 1437 | |||
5 | A1 | 1455 | 1406 | -4 | A1 | 1410 | |||
6 | A1 | 1066 | 1030 | -6 | A1 | 1036 | |||
7 | A1 | 1035 | 1000 | -2 | A1 | 1002 | |||
8 | A1 | 742 | 717 | -6 | A1 | 723 | |||
9 | A2 | 3168 | 3061 | 10 | A2 | 3051 | |||
10 | A2 | 1175 | 1135 | -9 | A2 | 1144 | |||
11 | A2 | 967 | 934 | -3 | A2 | 937 | |||
12 | A2 | 621 | 600 | -16 | A2 | 616 | |||
13 | B1 | 3181 | 3074 | 3 | B1 | 3071 | |||
14 | B1 | 1104 | 1067 | -5 | B1 | 1072 | |||
15 | B1 | 910 | 879 | -10 | B1 | 889 | |||
16 | B1 | 762 | 737 | -11 | B1 | 748 | |||
17 | B1 | 287 | 277 | -83 | B1 | 360 | |||
18 | B2 | 3197 | 3090 | 4 | B2 | 3086 | |||
19 | B2 | 3098 | 2994 | -5 | B2 | 2999 | |||
20 | B2 | 1461 | 1412 | 59 | B2 | 1353 | |||
21 | B2 | 1148 | 1109 | -65 | B2 | 1174 | |||
22 | B2 | 1070 | 1034 | -91 | B2 | 1125 | |||
23 | B2 | 901 | 871 | 79 | B2 | 792 | |||
24 | B2 | 355 | 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.