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 | 3109 | 3065 | 46 | A1 | 3019 | |||
2 | A | 3044 | 3000 | 63 | A1 | 2937 | |||
3 | A | 2987 | 2944 | 1213 | A1 | 1731 | |||
4 | A | 1766 | 1741 | 306 | A1 | 1435 | |||
5 | A | 1450 | 1429 | 65 | A1 | 1364 | |||
6 | A | 1444 | 1424 | 358 | A1 | 1066 | |||
7 | A | 1354 | 1334 | 557 | A1 | 777 | |||
8 | A | 1056 | 1041 | 656 | A1 | 385 | |||
9 | A | 857 | 845 | -2118 | A2 | 2963 | |||
10 | A | 773 | 762 | -664 | A2 | 1426 | |||
11 | A | 367 | 362 | -515 | A2 | 877 | |||
12 | A | 40 | 39 | -38 | A2 | 77 | |||
13 | B | 3108 | 3064 | 92 | B1 | 2972 | |||
14 | B | 3050 | 3007 | 1553 | B1 | 1454 | |||
15 | B | 2980 | 2937 | 1846 | B1 | 1091 | |||
16 | B | 1467 | 1446 | 962 | B1 | 484 | |||
17 | B | 1440 | 1419 | 1294 | B1 | 125 | |||
18 | B | 1357 | 1337 | -1682 | B2 | 3019 | |||
19 | B | 1208 | 1191 | -1746 | B2 | 2937 | |||
20 | B | 1087 | 1071 | -339 | B2 | 1410 | |||
21 | B | 860 | 848 | -516 | B2 | 1364 | |||
22 | B | 515 | 507 | -709 | B2 | 1216 | |||
23 | B | 471 | 464 | -427 | B2 | 891 | |||
24 | B | 133 | 131 | -399 | B2 | 530 |
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.