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 | 3180 | 3019 | 9 | A1 | 3010 | |||
2 | A1 | 3156 | 2996 | -6 | A1 | 3002 | |||
3 | A1 | 1889 | 1794 | 51 | A1 | 1743 | |||
4 | A1 | 1512 | 1436 | -1 | A1 | 1437 | |||
5 | A1 | 1468 | 1393 | -17 | A1 | 1410 | |||
6 | A1 | 1108 | 1052 | 16 | A1 | 1036 | |||
7 | A1 | 1055 | 1001 | -1 | A1 | 1002 | |||
8 | A1 | 779 | 739 | 16 | A1 | 723 | |||
9 | A2 | 3229 | 3065 | 14 | A2 | 3051 | |||
10 | A2 | 1184 | 1124 | -20 | A2 | 1144 | |||
11 | A2 | 967 | 918 | -19 | A2 | 937 | |||
12 | A2 | 618 | 586 | -30 | A2 | 616 | |||
13 | B1 | 3241 | 3077 | 6 | B1 | 3071 | |||
14 | B1 | 1108 | 1052 | -20 | B1 | 1072 | |||
15 | B1 | 921 | 875 | -14 | B1 | 889 | |||
16 | B1 | 763 | 724 | -24 | B1 | 748 | |||
17 | B1 | 296 | 281 | -79 | B1 | 360 | |||
18 | B2 | 3264 | 3098 | 12 | B2 | 3086 | |||
19 | B2 | 3155 | 2995 | -4 | B2 | 2999 | |||
20 | B2 | 1473 | 1398 | 45 | B2 | 1353 | |||
21 | B2 | 1163 | 1104 | -70 | B2 | 1174 | |||
22 | B2 | 1084 | 1029 | -96 | B2 | 1125 | |||
23 | B2 | 926 | 879 | 87 | B2 | 792 | |||
24 | B2 | 353 | 335 | 45 | 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.