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 | 3017 | 7 | A1 | 3010 | |||
2 | A1 | 3158 | 2996 | -6 | A1 | 3002 | |||
3 | A1 | 1861 | 1765 | 22 | A1 | 1743 | |||
4 | A1 | 1531 | 1453 | 16 | A1 | 1437 | |||
5 | A1 | 1488 | 1411 | 1 | A1 | 1410 | |||
6 | A1 | 1088 | 1032 | -4 | A1 | 1036 | |||
7 | A1 | 1070 | 1015 | 13 | A1 | 1002 | |||
8 | A1 | 758 | 719 | -4 | A1 | 723 | |||
9 | A2 | 3231 | 3065 | 14 | A2 | 3051 | |||
10 | A2 | 1197 | 1136 | -8 | A2 | 1144 | |||
11 | A2 | 982 | 932 | -5 | A2 | 937 | |||
12 | A2 | 631 | 599 | -17 | A2 | 616 | |||
13 | B1 | 3243 | 3076 | 5 | B1 | 3071 | |||
14 | B1 | 1124 | 1066 | -6 | B1 | 1072 | |||
15 | B1 | 918 | 871 | -18 | B1 | 889 | |||
16 | B1 | 774 | 734 | -14 | B1 | 748 | |||
17 | B1 | 291 | 276 | -84 | B1 | 360 | |||
18 | B2 | 3261 | 3094 | 8 | B2 | 3086 | |||
19 | B2 | 3157 | 2995 | -4 | B2 | 2999 | |||
20 | B2 | 1497 | 1421 | 68 | B2 | 1353 | |||
21 | B2 | 1168 | 1108 | -66 | B2 | 1174 | |||
22 | B2 | 1099 | 1042 | -83 | B2 | 1125 | |||
23 | B2 | 923 | 876 | 84 | B2 | 792 | |||
24 | B2 | 356 | 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.