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 | 3215 | 2934 | -0 | A1 | 2934 | |||
2 | A1 | 3192 | 2912 | 20 | A1 | 2892 | |||
3 | A1 | 1932 | 1763 | -51 | A1 | 1814 | |||
4 | A1 | 1635 | 1492 | 22 | A1 | 1470 | |||
5 | A1 | 1591 | 1452 | 51 | A1 | 1401 | |||
6 | A1 | 1395 | 1273 | -18 | A1 | 1291 | |||
7 | A1 | 1029 | 939 | -78 | A1 | 1017 | |||
8 | A1 | 925 | 844 | -4 | A1 | 848 | |||
9 | A1 | 729 | 665 | -2 | A1 | 667 | |||
10 | A2 | 3260 | 2974 | -5 | A2 | 2979 | |||
11 | A2 | 1334 | 1217 | 21 | A2 | 1196 | |||
12 | A2 | 1060 | 967 | -196 | A2 | 1163 | |||
13 | A2 | 757 | 691 | -218 | A2 | 909 | |||
14 | B1 | 3282 | 2995 | -10 | B1 | 3005 | B1 and B2 switched | ||
15 | B1 | 3250 | 2966 | -13 | B1 | 2979 | |||
16 | B1 | 1332 | 1215 | 6 | B1 | 1209 | |||
17 | B1 | 1232 | 1124 | 51 | B1 | 1073 | |||
18 | B1 | 808 | 737 | 3 | B1 | 734 | |||
19 | B1 | 444 | 405 | 10 | B1 | 395 | |||
20 | B1 | 63 | 58 | -5 | B1 | 63 | |||
21 | B2 | 3191 | 2912 | -22 | B2 | 2934 | B1 and B2 switched | ||
22 | B2 | 1582 | 1444 | 43 | B2 | 1401 | |||
23 | B2 | 1421 | 1297 | -33 | B2 | 1330 | |||
24 | B2 | 1347 | 1229 | -14 | B2 | 1243 | |||
25 | B2 | 1226 | 1119 | -6 | B2 | 1125 | |||
26 | B2 | 1004 | 916 | -41 | B2 | 957 | |||
27 | B2 | 487 | 445 | -12 | 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.