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' | 3107 | 3056 | 73 | A' | 2983 | |||
2 | A' | 3079 | 3028 | 45 | A' | 2983 | |||
3 | A' | 3003 | 2954 | 44 | A' | 2910 | |||
4 | A' | 2984 | 2935 | 25 | A' | 2910 | |||
5 | A' | 2958 | 2909 | 25 | A' | 2884 | |||
6 | A' | 1757 | 1728 | 12 | A' | 1716 | |||
7 | A' | 1481 | 1456 | -4 | A' | 1460 | |||
8 | A' | 1447 | 1423 | 1 | A' | 1422 | |||
9 | A' | 1430 | 1407 | -6 | A' | 1413 | |||
10 | A' | 1390 | 1367 | -6 | A' | 1373 | |||
11 | A' | 1357 | 1335 | -11 | A' | 1346 | |||
12 | A' | 1335 | 1313 | 50 | A' | 1263 | |||
13 | A' | 1163 | 1143 | -39 | A' | 1182 | |||
14 | A' | 1087 | 1069 | -20 | A' | 1089 | |||
15 | A' | 989 | 973 | -24 | A' | 997 | |||
16 | A' | 916 | 901 | -38 | A' | 939 | |||
17 | A' | 748 | 735 | -25 | A' | 760 | |||
18 | A' | 572 | 563 | -27 | A' | 590 | |||
19 | A' | 391 | 384 | -29 | A' | 413 | |||
20 | A' | 242 | 238 | -22 | A' | 260 | |||
21 | A" | 3083 | 3032 | 49 | A" | 2983 | |||
22 | A" | 3048 | 2998 | 15 | A" | 2983 | |||
23 | A" | 2989 | 2939 | -2 | A" | 2941 | |||
24 | A" | 1476 | 1451 | -9 | A" | 1460 | |||
25 | A" | 1456 | 1432 | 19 | A" | 1413 | |||
26 | A" | 1251 | 1231 | -32 | A" | 1263 | |||
27 | A" | 1101 | 1083 | -25 | A" | 1108 | |||
28 | A" | 925 | 910 | -42 | A" | 952 | |||
29 | A" | 736 | 724 | -44 | A" | 768 | |||
30 | A" | 458 | 450 | -10 | A" | 460 | |||
31 | A" | 193 | 189 | -12 | A" | 201 | |||
32 | A" | 101 | 100 | -6 | A" | 106 | |||
33 | A" | 19 | 19 | -68 | A" | 87 |
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.