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' | 3182 | 3131 | 71 | A' | 3060 | |||
2 | A' | 3098 | 3049 | -11 | A' | 3060 | |||
3 | A' | 3086 | 3037 | 22 | A' | 3015 | |||
4 | A' | 3081 | 3031 | 33 | A' | 2998 | |||
5 | A' | 3076 | 3027 | 29 | A' | 2998 | |||
6 | A' | 3067 | 3018 | 80 | A' | 2938 | |||
7 | A' | 2966 | 2919 | -0 | A' | 2919 | |||
8 | A' | 1702 | 1675 | 19 | A' | 1656 | |||
9 | A' | 1646 | 1620 | 18 | A' | 1602 | |||
10 | A' | 1421 | 1398 | -47 | A' | 1445 | |||
11 | A' | 1402 | 1380 | -55 | A' | 1435 | |||
12 | A' | 1347 | 1325 | -66 | A' | 1391 | |||
13 | A' | 1325 | 1304 | -53 | A' | 1357 | |||
14 | A' | 1255 | 1235 | -65 | A' | 1300 | |||
15 | A' | 1235 | 1216 | -38 | A' | 1254 | |||
16 | A' | 1159 | 1140 | -29 | A' | 1169 | |||
17 | A' | 1027 | 1010 | -15 | A' | 1025 | |||
18 | A' | 951 | 936 | -28 | A' | 964 | |||
19 | A' | 892 | 878 | 38 | A' | 840 | |||
20 | A' | 599 | 589 | -38 | A' | 627 | |||
21 | A' | 376 | 370 | -32 | A' | 402 | |||
22 | A' | 218 | 214 | 70 | A' | 144 | |||
23 | A" | 3025 | 2977 | 2 | A" | 2975 | |||
24 | A" | 1398 | 1376 | -95 | A" | 1471 | |||
25 | A" | 1008 | 992 | -17 | A" | 1009 | |||
26 | A" | 1002 | 986 | -11 | A" | 997 | |||
27 | A" | 956 | 941 | 20 | A" | 921 | |||
28 | A" | 885 | 871 | -35 | A" | 906 | |||
29 | A" | 787 | 775 | 2 | A" | 773 | |||
30 | A" | 632 | 622 | -5 | A" | 627 | |||
31 | A" | 350 | 344 | -112 | A" | 456 | |||
32 | A" | 166 | 164 | -7 | A" | 171 | |||
33 | A" | 133 | 131 |
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.