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' | 3263 | 3131 | 71 | A' | 3060 | |||
2 | A' | 3203 | 3073 | 13 | A' | 3060 | |||
3 | A' | 3186 | 3057 | 42 | A' | 3015 | |||
4 | A' | 3168 | 3039 | 41 | A' | 2998 | |||
5 | A' | 3166 | 3037 | 39 | A' | 2998 | |||
6 | A' | 3157 | 3028 | 90 | A' | 2938 | |||
7 | A' | 3056 | 2931 | 12 | A' | 2919 | |||
8 | A' | 1752 | 1681 | 25 | A' | 1656 | |||
9 | A' | 1676 | 1608 | 6 | A' | 1602 | |||
10 | A' | 1492 | 1432 | -13 | A' | 1445 | |||
11 | A' | 1475 | 1415 | -20 | A' | 1435 | |||
12 | A' | 1424 | 1366 | -25 | A' | 1391 | |||
13 | A' | 1391 | 1335 | -22 | A' | 1357 | |||
14 | A' | 1318 | 1264 | -36 | A' | 1300 | |||
15 | A' | 1284 | 1232 | -22 | A' | 1254 | |||
16 | A' | 1191 | 1142 | -27 | A' | 1169 | |||
17 | A' | 1062 | 1019 | -6 | A' | 1025 | |||
18 | A' | 971 | 932 | -32 | A' | 964 | |||
19 | A' | 901 | 864 | 24 | A' | 840 | |||
20 | A' | 611 | 586 | -41 | A' | 627 | |||
21 | A' | 384 | 369 | -33 | A' | 402 | |||
22 | A' | 220 | 211 | 67 | A' | 144 | |||
23 | A" | 3118 | 2992 | 17 | A" | 2975 | |||
24 | A" | 1481 | 1421 | -50 | A" | 1471 | |||
25 | A" | 1059 | 1016 | 7 | A" | 1009 | |||
26 | A" | 1025 | 983 | -14 | A" | 997 | |||
27 | A" | 979 | 939 | 18 | A" | 921 | |||
28 | A" | 921 | 883 | -23 | A" | 906 | |||
29 | A" | 794 | 762 | -11 | A" | 773 | |||
30 | A" | 633 | 607 | -20 | A" | 627 | |||
31 | A" | 351 | 337 | -119 | A" | 456 | |||
32 | A" | 123 | 118 | -53 | A" | 171 | |||
33 | A" | 109 | 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.