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' | 3285 | 3118 | 58 | A' | 3060 | |||
2 | A' | 3231 | 3067 | 7 | A' | 3060 | |||
3 | A' | 3215 | 3052 | 37 | A' | 3015 | |||
4 | A' | 3198 | 3036 | 38 | A' | 2998 | |||
5 | A' | 3189 | 3028 | 30 | A' | 2998 | |||
6 | A' | 3177 | 3017 | 79 | A' | 2938 | |||
7 | A' | 3086 | 2930 | 11 | A' | 2919 | |||
8 | A' | 1731 | 1643 | -13 | A' | 1656 | |||
9 | A' | 1663 | 1579 | -23 | A' | 1602 | |||
10 | A' | 1515 | 1439 | -6 | A' | 1445 | |||
11 | A' | 1489 | 1413 | -22 | A' | 1435 | |||
12 | A' | 1429 | 1357 | -34 | A' | 1391 | |||
13 | A' | 1403 | 1332 | -25 | A' | 1357 | |||
14 | A' | 1327 | 1260 | -40 | A' | 1300 | |||
15 | A' | 1298 | 1233 | -21 | A' | 1254 | |||
16 | A' | 1199 | 1138 | -31 | A' | 1169 | |||
17 | A' | 1073 | 1019 | -6 | A' | 1025 | |||
18 | A' | 982 | 932 | -32 | A' | 964 | |||
19 | A' | 912 | 866 | 26 | A' | 840 | |||
20 | A' | 616 | 584 | -43 | A' | 627 | |||
21 | A' | 388 | 368 | -34 | A' | 402 | |||
22 | A' | 224 | 213 | 69 | A' | 144 | |||
23 | A" | 3140 | 2981 | 6 | A" | 2975 | |||
24 | A" | 1509 | 1432 | -39 | A" | 1471 | |||
25 | A" | 1074 | 1019 | 10 | A" | 1009 | |||
26 | A" | 1054 | 1001 | 4 | A" | 997 | |||
27 | A" | 1007 | 956 | 35 | A" | 921 | |||
28 | A" | 950 | 902 | -4 | A" | 906 | |||
29 | A" | 828 | 786 | 13 | A" | 773 | |||
30 | A" | 659 | 625 | -2 | A" | 627 | |||
31 | A" | 366 | 347 | -109 | A" | 456 | |||
32 | A" | 148 | 141 | -30 | A" | 171 | |||
33 | A" | 124 | 118 |
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.