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' | 3265 | 3093 | 33 | A' | 3060 | |||
2 | A' | 3205 | 3036 | -24 | A' | 3060 | |||
3 | A' | 3188 | 3020 | 5 | A' | 3015 | |||
4 | A' | 3170 | 3003 | 5 | A' | 2998 | |||
5 | A' | 3168 | 3001 | 3 | A' | 2998 | |||
6 | A' | 3159 | 2992 | 54 | A' | 2938 | |||
7 | A' | 3058 | 2897 | -22 | A' | 2919 | |||
8 | A' | 1755 | 1662 | 6 | A' | 1656 | |||
9 | A' | 1679 | 1591 | -11 | A' | 1602 | |||
10 | A' | 1493 | 1414 | -31 | A' | 1445 | |||
11 | A' | 1475 | 1398 | -37 | A' | 1435 | |||
12 | A' | 1425 | 1350 | -41 | A' | 1391 | |||
13 | A' | 1392 | 1319 | -38 | A' | 1357 | |||
14 | A' | 1319 | 1250 | -50 | A' | 1300 | |||
15 | A' | 1285 | 1217 | -37 | A' | 1254 | |||
16 | A' | 1192 | 1129 | -40 | A' | 1169 | |||
17 | A' | 1062 | 1006 | -19 | A' | 1025 | |||
18 | A' | 972 | 921 | -43 | A' | 964 | |||
19 | A' | 902 | 854 | 14 | A' | 840 | |||
20 | A' | 611 | 579 | -48 | A' | 627 | |||
21 | A' | 385 | 365 | -37 | A' | 402 | |||
22 | A' | 220 | 209 | 65 | A' | 144 | |||
23 | A" | 3120 | 2956 | -19 | A" | 2975 | |||
24 | A" | 1482 | 1404 | -67 | A" | 1471 | |||
25 | A" | 1060 | 1004 | -5 | A" | 1009 | |||
26 | A" | 1026 | 972 | -25 | A" | 997 | |||
27 | A" | 980 | 928 | 7 | A" | 921 | |||
28 | A" | 922 | 874 | -32 | A" | 906 | |||
29 | A" | 794 | 752 | -21 | A" | 773 | |||
30 | A" | 634 | 600 | -27 | A" | 627 | |||
31 | A" | 352 | 333 | -123 | A" | 456 | |||
32 | A" | 123 | 116 | -55 | A" | 171 | |||
33 | A" | 109 | 104 |
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.