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' | 3095 | 3052 | 69 | A' | 2983 | |||
2 | A' | 3063 | 3020 | 37 | A' | 2983 | |||
3 | A' | 2994 | 2953 | 43 | A' | 2910 | |||
4 | A' | 2981 | 2939 | 29 | A' | 2910 | |||
5 | A' | 2960 | 2918 | 34 | A' | 2884 | |||
6 | A' | 1736 | 1712 | -4 | A' | 1716 | |||
7 | A' | 1472 | 1451 | -9 | A' | 1460 | |||
8 | A' | 1438 | 1418 | -4 | A' | 1422 | |||
9 | A' | 1418 | 1398 | -15 | A' | 1413 | |||
10 | A' | 1385 | 1365 | -8 | A' | 1373 | |||
11 | A' | 1348 | 1329 | -17 | A' | 1346 | |||
12 | A' | 1334 | 1315 | 52 | A' | 1263 | |||
13 | A' | 1158 | 1142 | -40 | A' | 1182 | |||
14 | A' | 1084 | 1068 | -21 | A' | 1089 | |||
15 | A' | 982 | 968 | -29 | A' | 997 | |||
16 | A' | 912 | 899 | -40 | A' | 939 | |||
17 | A' | 737 | 727 | -33 | A' | 760 | |||
18 | A' | 574 | 566 | -24 | A' | 590 | |||
19 | A' | 397 | 392 | -21 | A' | 413 | |||
20 | A' | 245 | 242 | -18 | A' | 260 | |||
21 | A" | 3068 | 3025 | 42 | A" | 2983 | |||
22 | A" | 3038 | 2996 | 13 | A" | 2983 | |||
23 | A" | 2985 | 2943 | 2 | A" | 2941 | |||
24 | A" | 1466 | 1445 | -15 | A" | 1460 | |||
25 | A" | 1448 | 1427 | 14 | A" | 1413 | |||
26 | A" | 1257 | 1240 | -23 | A" | 1263 | |||
27 | A" | 1105 | 1089 | -19 | A" | 1108 | |||
28 | A" | 928 | 915 | -37 | A" | 952 | |||
29 | A" | 734 | 724 | -44 | A" | 768 | |||
30 | A" | 459 | 453 | -7 | A" | 460 | |||
31 | A" | 198 | 195 | -6 | A" | 201 | |||
32 | A" | 92 | 90 | -16 | A" | 106 | |||
33 | A" | 61i | 61i | -148 | 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.