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 | 3211 | 3048 | 29 | A1 | 3019 | |||
2 | A | 3159 | 2999 | 62 | A1 | 2937 | |||
3 | A | 3098 | 2941 | 1210 | A1 | 1731 | |||
4 | A | 1788 | 1697 | 262 | A1 | 1435 | |||
5 | A | 1494 | 1418 | 54 | A1 | 1364 | |||
6 | A | 1492 | 1417 | 351 | A1 | 1066 | |||
7 | A | 1394 | 1323 | 546 | A1 | 777 | |||
8 | A | 1088 | 1033 | 648 | A1 | 385 | |||
9 | A | 889 | 844 | -2119 | A2 | 2963 | |||
10 | A | 814 | 773 | -653 | A2 | 1426 | |||
11 | A | 382 | 362 | -515 | A2 | 877 | |||
12 | A | 40 | 38 | -39 | A2 | 77 | |||
13 | B | 3209 | 3047 | 75 | B1 | 2972 | |||
14 | B | 3166 | 3005 | 1551 | B1 | 1454 | |||
15 | B | 3093 | 2936 | 1845 | B1 | 1091 | |||
16 | B | 1516 | 1439 | 955 | B1 | 484 | |||
17 | B | 1485 | 1410 | 1285 | B1 | 125 | |||
18 | B | 1405 | 1334 | -1685 | B2 | 3019 | |||
19 | B | 1262 | 1198 | -1739 | B2 | 2937 | |||
20 | B | 1122 | 1065 | -345 | B2 | 1410 | |||
21 | B | 903 | 857 | -507 | B2 | 1364 | |||
22 | B | 534 | 507 | -709 | B2 | 1216 | |||
23 | B | 493 | 468 | -423 | B2 | 891 | |||
24 | B | 149 | 142 | -388 | 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.