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 | 3201 | 3050 | 31 | A1 | 3019 | |||
2 | A | 3149 | 3001 | 64 | A1 | 2937 | |||
3 | A | 3075 | 2930 | 1199 | A1 | 1731 | |||
4 | A | 1756 | 1674 | 239 | A1 | 1435 | |||
5 | A | 1486 | 1416 | 52 | A1 | 1364 | |||
6 | A | 1485 | 1415 | 349 | A1 | 1066 | |||
7 | A | 1392 | 1327 | 550 | A1 | 777 | |||
8 | A | 1087 | 1036 | 651 | A1 | 385 | |||
9 | A | 892 | 850 | -2113 | A2 | 2963 | |||
10 | A | 806 | 768 | -658 | A2 | 1426 | |||
11 | A | 377 | 360 | -517 | A2 | 877 | |||
12 | A | 23 | 22 | -55 | A2 | 77 | |||
13 | B | 3200 | 3049 | 77 | B1 | 2972 | |||
14 | B | 3155 | 3006 | 1552 | B1 | 1454 | |||
15 | B | 3070 | 2925 | 1834 | B1 | 1091 | |||
16 | B | 1509 | 1438 | 954 | B1 | 484 | |||
17 | B | 1478 | 1409 | 1283 | B1 | 125 | |||
18 | B | 1400 | 1334 | -1685 | B2 | 3019 | |||
19 | B | 1254 | 1195 | -1742 | B2 | 2937 | |||
20 | B | 1121 | 1068 | -342 | B2 | 1410 | |||
21 | B | 902 | 859 | -505 | B2 | 1364 | |||
22 | B | 531 | 506 | -710 | B2 | 1216 | |||
23 | B | 484 | 462 | -429 | B2 | 891 | |||
24 | B | 141 | 134 | -396 | 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.