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' | 3413 | 3067 | 7 | A' | 3060 | |||
2 | A' | 3366 | 3024 | -36 | A' | 3060 | |||
3 | A' | 3346 | 3006 | -9 | A' | 3015 | |||
4 | A' | 3331 | 2993 | -5 | A' | 2998 | |||
5 | A' | 3321 | 2984 | -14 | A' | 2998 | |||
6 | A' | 3296 | 2962 | 24 | A' | 2938 | |||
7 | A' | 3198 | 2873 | -46 | A' | 2919 | |||
8 | A' | 1907 | 1714 | 58 | A' | 1656 | |||
9 | A' | 1827 | 1641 | 39 | A' | 1602 | |||
10 | A' | 1638 | 1471 | 26 | A' | 1445 | |||
11 | A' | 1610 | 1446 | 11 | A' | 1435 | |||
12 | A' | 1570 | 1411 | 20 | A' | 1391 | |||
13 | A' | 1523 | 1369 | 12 | A' | 1357 | |||
14 | A' | 1445 | 1299 | -1 | A' | 1300 | |||
15 | A' | 1403 | 1260 | 6 | A' | 1254 | |||
16 | A' | 1288 | 1157 | -12 | A' | 1169 | |||
17 | A' | 1155 | 1038 | 13 | A' | 1025 | |||
18 | A' | 1031 | 926 | -38 | A' | 964 | |||
19 | A' | 950 | 854 | 14 | A' | 840 | |||
20 | A' | 657 | 591 | -36 | A' | 627 | |||
21 | A' | 416 | 374 | -28 | A' | 402 | |||
22 | A' | 238 | 213 | 69 | A' | 144 | |||
23 | A" | 3240 | 2911 | -64 | A" | 2975 | |||
24 | A" | 1628 | 1463 | -8 | A" | 1471 | |||
25 | A" | 1179 | 1059 | 50 | A" | 1009 | |||
26 | A" | 1148 | 1031 | 34 | A" | 997 | |||
27 | A" | 1111 | 999 | 78 | A" | 921 | |||
28 | A" | 1065 | 957 | 51 | A" | 906 | |||
29 | A" | 883 | 793 | 20 | A" | 773 | |||
30 | A" | 700 | 629 | 2 | A" | 627 | |||
31 | A" | 396 | 356 | -100 | A" | 456 | |||
32 | A" | 135 | 121 | -50 | A" | 171 | |||
33 | A" | 117 | 105 |
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.