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 | 3273 | 2950 | 16 | A1 | 2934 | |||
2 | A1 | 3252 | 2931 | 39 | A1 | 2892 | |||
3 | A1 | 1940 | 1749 | -65 | A1 | 1814 | |||
4 | A1 | 1641 | 1479 | 9 | A1 | 1470 | |||
5 | A1 | 1597 | 1439 | 38 | A1 | 1401 | |||
6 | A1 | 1404 | 1266 | -25 | A1 | 1291 | |||
7 | A1 | 1036 | 934 | -83 | A1 | 1017 | |||
8 | A1 | 929 | 837 | -11 | A1 | 848 | |||
9 | A1 | 733 | 660 | -7 | A1 | 667 | |||
10 | A2 | 3321 | 2993 | 14 | A2 | 2979 | |||
11 | A2 | 1335 | 1203 | 7 | A2 | 1196 | |||
12 | A2 | 1060 | 956 | -207 | A2 | 1163 | |||
13 | A2 | 752 | 678 | -231 | A2 | 909 | |||
14 | B1 | 3341 | 3011 | 6 | B1 | 3005 | B1 and B2 switched | ||
15 | B1 | 3306 | 2980 | 1 | B1 | 2979 | |||
16 | B1 | 1333 | 1202 | -7 | B1 | 1209 | |||
17 | B1 | 1200 | 1082 | 9 | B1 | 1073 | |||
18 | B1 | 807 | 727 | -7 | B1 | 734 | |||
19 | B1 | 447 | 403 | 8 | B1 | 395 | |||
20 | B1 | 48 | 43 | -20 | B1 | 63 | |||
21 | B2 | 3251 | 2931 | -3 | B2 | 2934 | B1 and B2 switched | ||
22 | B2 | 1589 | 1432 | 31 | B2 | 1401 | |||
23 | B2 | 1431 | 1290 | -40 | B2 | 1330 | |||
24 | B2 | 1356 | 1222 | -21 | B2 | 1243 | |||
25 | B2 | 1238 | 1116 | -9 | B2 | 1125 | |||
26 | B2 | 1011 | 911 | -46 | B2 | 957 | |||
27 | B2 | 487 | 439 | -18 | B2 | 457 |
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.