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 | 3307 | 3003 | -16 | A1 | 3019 | |||
2 | A | 3248 | 2949 | 12 | A1 | 2937 | |||
3 | A | 3188 | 2895 | 1164 | A1 | 1731 | |||
4 | A | 2009 | 1824 | 389 | A1 | 1435 | |||
5 | A | 1566 | 1421 | 57 | A1 | 1364 | |||
6 | A | 1565 | 1421 | 355 | A1 | 1066 | |||
7 | A | 1498 | 1360 | 583 | A1 | 777 | |||
8 | A | 1169 | 1062 | 677 | A1 | 385 | |||
9 | A | 953 | 865 | -2098 | A2 | 2963 | |||
10 | A | 848 | 770 | -656 | A2 | 1426 | |||
11 | A | 403 | 366 | -511 | A2 | 877 | |||
12 | A | 46 | 42 | -35 | A2 | 77 | |||
13 | B | 3305 | 3001 | 29 | B1 | 2972 | |||
14 | B | 3256 | 2957 | 1503 | B1 | 1454 | |||
15 | B | 3180 | 2888 | 1797 | B1 | 1091 | |||
16 | B | 1587 | 1441 | 957 | B1 | 484 | |||
17 | B | 1557 | 1413 | 1288 | B1 | 125 | |||
18 | B | 1517 | 1377 | -1642 | B2 | 3019 | |||
19 | B | 1336 | 1213 | -1724 | B2 | 2937 | |||
20 | B | 1217 | 1105 | -305 | B2 | 1410 | |||
21 | B | 967 | 878 | -486 | B2 | 1364 | |||
22 | B | 576 | 523 | -693 | B2 | 1216 | |||
23 | B | 531 | 482 | -409 | B2 | 891 | |||
24 | B | 155 | 141 | -389 | 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.