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' | 3199 | 3048 | 65 | A' | 2983 | |||
2 | A' | 3173 | 3024 | 41 | A' | 2983 | |||
3 | A' | 3084 | 2939 | 29 | A' | 2910 | |||
4 | A' | 3073 | 2929 | 19 | A' | 2910 | |||
5 | A' | 3061 | 2916 | 32 | A' | 2884 | |||
6 | A' | 1752 | 1670 | -46 | A' | 1716 | |||
7 | A' | 1518 | 1446 | -14 | A' | 1460 | |||
8 | A' | 1483 | 1414 | -8 | A' | 1422 | |||
9 | A' | 1465 | 1396 | -17 | A' | 1413 | |||
10 | A' | 1422 | 1355 | -18 | A' | 1373 | |||
11 | A' | 1400 | 1334 | -12 | A' | 1346 | |||
12 | A' | 1377 | 1312 | 49 | A' | 1263 | |||
13 | A' | 1204 | 1147 | -35 | A' | 1182 | |||
14 | A' | 1120 | 1068 | -21 | A' | 1089 | |||
15 | A' | 1016 | 968 | -29 | A' | 997 | |||
16 | A' | 954 | 909 | -30 | A' | 939 | |||
17 | A' | 779 | 742 | -18 | A' | 760 | |||
18 | A' | 589 | 562 | -28 | A' | 590 | |||
19 | A' | 402 | 383 | -30 | A' | 413 | |||
20 | A' | 248 | 237 | -23 | A' | 260 | |||
21 | A" | 3177 | 3027 | 44 | A" | 2983 | |||
22 | A" | 3153 | 3005 | 22 | A" | 2983 | |||
23 | A" | 3103 | 2956 | 15 | A" | 2941 | |||
24 | A" | 1513 | 1442 | -18 | A" | 1460 | |||
25 | A" | 1498 | 1427 | 14 | A" | 1413 | |||
26 | A" | 1295 | 1234 | -29 | A" | 1263 | |||
27 | A" | 1136 | 1083 | -25 | A" | 1108 | |||
28 | A" | 958 | 913 | -39 | A" | 952 | |||
29 | A" | 757 | 721 | -47 | A" | 768 | |||
30 | A" | 470 | 448 | -12 | A" | 460 | |||
31 | A" | 214 | 204 | 3 | A" | 201 | |||
32 | A" | 106 | 101 | -5 | A" | 106 | |||
33 | A" | 18i | 18i | -105 | 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.