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 | 3567 | 3156 | 76 | A | 3080 | A1 | ||
2 | A | 3463 | 3064 | 52 | A | 3012 | A1 | ||
3 | A | 3412 | 3020 | 8 | A | 3012 | A1 | ||
4 | A | 3343 | 2959 | 59 | A | 2900 | A1 | ||
5 | A | 1875 | 1659 | 15 | A | 1644 | A1 | ||
6 | A | 1646 | 1457 | 24 | A | 1433 | A1 | ||
7 | A | 1576 | 1395 | -18 | A | 1413 | A1 | ||
8 | A | 1414 | 1251 | -44 | A | 1295 | A1 | ||
9 | A | 1355 | 1199 | -64 | A | 1263 | A2 | ||
10 | A | 1157 | 1024 | -96 | A | 1120 | A1 | ||
11 | A | 1116 | 988 | -7 | A | 995 | A2 | ||
12 | A | 1004 | 888 | -30 | A | 918 | A2 | ||
13 | A | 974 | 862 | -14 | A | 876 | A1 | ||
14 | A | 713 | 631 | 69 | A | 562 | A2 | ||
15 | A | 380 | 336 | -85 | A | 421 | A1 | ||
16 | A | 299 | 265 | 128 | A | 137 | A2 | ||
17 | A | 76 | 67 | -35 | A | 102 | A1 | ||
18 | A | 3567 | 3156 | 76 | B | 3080 | B1 | ||
19 | A | 3467 | 3068 | 56 | B | 3012 | B1 | ||
20 | A | 3452 | 3055 | 43 | B | 3012 | B1 | ||
21 | A | 3412 | 3019 | 37 | B | 2982 | B2 | ||
22 | A | 1862 | 1648 | 8 | B | 1640 | B1 | ||
23 | A | 1578 | 1397 | -16 | B | 1413 | B1 | ||
24 | A | 1440 | 1275 | -39 | B | 1314 | B1 | ||
25 | A | 1399 | 1238 | -42 | B | 1280 | B1 | ||
26 | A | 1251 | 1107 | 47 | B | 1060 | B1 | ||
27 | A | 1118 | 989 | -6 | B | 995 | B1 | ||
28 | A | 1037 | 917 | -78 | B | 995 | B2 | ||
29 | A | 1003 | 888 | -32 | B | 920 | B2 | ||
30 | A | 959 | 848 | 88 | B | 760 | B2 | ||
31 | A | 638 | 564 | -157 | B | 721 | B2 | ||
32 | A | 461 | 408 | -13 | B | 421 | B1 | ||
33 | A | 91 | 81 | -250 | 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.