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 | A | 3197 | 3080 | 0 | A | 3080 | A1 | ||
2 | A | 3119 | 3006 | -6 | A | 3012 | A1 | ||
3 | A | 3104 | 2991 | -21 | A | 3012 | A1 | ||
4 | A | 2977 | 2869 | -31 | A | 2900 | A1 | ||
5 | A | 1700 | 1638 | -6 | A | 1644 | A1 | ||
6 | A | 1530 | 1475 | 42 | A | 1433 | A1 | ||
7 | A | 1495 | 1440 | 27 | A | 1413 | A1 | ||
8 | A | 1348 | 1299 | 4 | A | 1295 | A1 | ||
9 | A | 1286 | 1239 | -24 | A | 1263 | A2 | ||
10 | A | 1108 | 1068 | -52 | A | 1120 | A1 | ||
11 | A | 1010 | 974 | -21 | A | 995 | A2 | ||
12 | A | 937 | 903 | -15 | A | 918 | A2 | ||
13 | A | 918 | 885 | 9 | A | 876 | A1 | ||
14 | A | 668 | 644 | 82 | A | 562 | A2 | ||
15 | A | 378 | 364 | -57 | A | 421 | A1 | ||
16 | A | 297 | 286 | 149 | A | 137 | A2 | ||
17 | A | 83 | 80 | -22 | A | 102 | A1 | ||
18 | A | 3197 | 3080 | 0 | B | 3080 | B1 | ||
19 | A | 3118 | 3005 | -7 | B | 3012 | B1 | ||
20 | A | 3105 | 2992 | -20 | B | 3012 | B1 | ||
21 | A | 3018 | 2908 | -74 | B | 2982 | B2 | ||
22 | A | 1689 | 1628 | -12 | B | 1640 | B1 | ||
23 | A | 1494 | 1439 | 26 | B | 1413 | B1 | ||
24 | A | 1356 | 1307 | -7 | B | 1314 | B1 | ||
25 | A | 1347 | 1298 | 18 | B | 1280 | B1 | ||
26 | A | 1192 | 1148 | 88 | B | 1060 | B1 | ||
27 | A | 1011 | 974 | -21 | B | 995 | B1 | ||
28 | A | 977 | 942 | -53 | B | 995 | B2 | ||
29 | A | 937 | 903 | -17 | B | 920 | B2 | ||
30 | A | 920 | 887 | 127 | B | 760 | B2 | ||
31 | A | 601 | 579 | -142 | B | 721 | B2 | ||
32 | A | 453 | 436 | 15 | B | 421 | B1 | ||
33 | A | 83 | 80 | -251 | B | 331 | B2 |
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.