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 | 3570 | 3152 | 72 | A | 3080 | A1 | ||
2 | A | 3465 | 3060 | 48 | A | 3012 | A1 | ||
3 | A | 3415 | 3016 | 4 | A | 3012 | A1 | ||
4 | A | 3348 | 2956 | 56 | A | 2900 | A1 | ||
5 | A | 1885 | 1664 | 20 | A | 1644 | A1 | ||
6 | A | 1641 | 1449 | 16 | A | 1433 | A1 | ||
7 | A | 1572 | 1388 | -25 | A | 1413 | A1 | ||
8 | A | 1410 | 1245 | -50 | A | 1295 | A1 | ||
9 | A | 1351 | 1193 | -70 | A | 1263 | A2 | ||
10 | A | 1155 | 1020 | -100 | A | 1120 | A1 | ||
11 | A | 1117 | 986 | -9 | A | 995 | A2 | ||
12 | A | 1010 | 891 | -27 | A | 918 | A2 | ||
13 | A | 973 | 859 | -17 | A | 876 | A1 | ||
14 | A | 714 | 630 | 68 | A | 562 | A2 | ||
15 | A | 377 | 333 | -88 | A | 421 | A1 | ||
16 | A | 297 | 262 | 125 | A | 137 | A2 | ||
17 | A | 78 | 69 | -33 | A | 102 | A1 | ||
18 | A | 3570 | 3152 | 72 | B | 3080 | B1 | ||
19 | A | 3470 | 3064 | 52 | B | 3012 | B1 | ||
20 | A | 3456 | 3051 | 39 | B | 3012 | B1 | ||
21 | A | 3415 | 3015 | 33 | B | 2982 | B2 | ||
22 | A | 1872 | 1653 | 13 | B | 1640 | B1 | ||
23 | A | 1575 | 1391 | -22 | B | 1413 | B1 | ||
24 | A | 1437 | 1269 | -45 | B | 1314 | B1 | ||
25 | A | 1394 | 1231 | -49 | B | 1280 | B1 | ||
26 | A | 1249 | 1103 | 43 | B | 1060 | B1 | ||
27 | A | 1119 | 988 | -7 | B | 995 | B1 | ||
28 | A | 1039 | 917 | -78 | B | 995 | B2 | ||
29 | A | 1009 | 891 | -29 | B | 920 | B2 | ||
30 | A | 955 | 844 | 84 | B | 760 | B2 | ||
31 | A | 639 | 565 | -156 | B | 721 | B2 | ||
32 | A | 457 | 404 | -17 | B | 421 | B1 | ||
33 | A | 92 | 82 | -249 | 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.