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' | 3180 | 3127 | 67 | A' | 3060 | |||
2 | A' | 3100 | 3049 | -11 | A' | 3060 | |||
3 | A' | 3096 | 3044 | 29 | A' | 3015 | |||
4 | A' | 3090 | 3039 | 41 | A' | 2998 | |||
5 | A' | 3079 | 3028 | 30 | A' | 2998 | |||
6 | A' | 3067 | 3017 | 79 | A' | 2938 | |||
7 | A' | 2969 | 2920 | 1 | A' | 2919 | |||
8 | A' | 1678 | 1650 | -6 | A' | 1656 | |||
9 | A' | 1630 | 1603 | 1 | A' | 1602 | |||
10 | A' | 1471 | 1447 | 2 | A' | 1445 | |||
11 | A' | 1444 | 1420 | -15 | A' | 1435 | |||
12 | A' | 1392 | 1369 | -22 | A' | 1391 | |||
13 | A' | 1366 | 1343 | -14 | A' | 1357 | |||
14 | A' | 1291 | 1269 | -31 | A' | 1300 | |||
15 | A' | 1265 | 1245 | -9 | A' | 1254 | |||
16 | A' | 1172 | 1152 | -17 | A' | 1169 | |||
17 | A' | 1041 | 1024 | -1 | A' | 1025 | |||
18 | A' | 954 | 938 | -26 | A' | 964 | |||
19 | A' | 884 | 869 | 29 | A' | 840 | |||
20 | A' | 602 | 593 | -34 | A' | 627 | |||
21 | A' | 378 | 372 | -30 | A' | 402 | |||
22 | A' | 215 | 211 | 67 | A' | 144 | |||
23 | A" | 3016 | 2967 | -8 | A" | 2975 | |||
24 | A" | 1460 | 1436 | -35 | A" | 1471 | |||
25 | A" | 1029 | 1012 | 3 | A" | 1009 | |||
26 | A" | 1006 | 990 | -7 | A" | 997 | |||
27 | A" | 950 | 934 | 13 | A" | 921 | |||
28 | A" | 873 | 859 | -47 | A" | 906 | |||
29 | A" | 781 | 768 | -5 | A" | 773 | |||
30 | A" | 624 | 614 | -13 | A" | 627 | |||
31 | A" | 345 | 339 | -117 | A" | 456 | |||
32 | A" | 153 | 150 | -21 | A" | 171 | |||
33 | A" | 125 | 122 |
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.