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' | 3045 | 3021 | 47 | A' | 2974 | |||
2 | A' | 3036 | 3013 | 60 | A' | 2953 | |||
3 | A' | 2991 | 2968 | 28 | A' | 2940 | |||
4 | A' | 2969 | 2946 | 70 | A' | 2876 | |||
5 | A' | 2735 | 2714 | -43 | A' | 2757 | |||
6 | A' | 1751 | 1738 | -14 | A' | 1752 | |||
7 | A' | 1489 | 1477 | 3 | A' | 1474 | |||
8 | A' | 1481 | 1470 | 21 | A' | 1449 | |||
9 | A' | 1401 | 1390 | -9 | A' | 1399 | |||
10 | A' | 1383 | 1373 | -8 | A' | 1381 | |||
11 | A' | 1278 | 1268 | -61 | A' | 1329 | |||
12 | A' | 1152 | 1143 | -39 | A' | 1182 | |||
13 | A' | 1141 | 1132 | -6 | A' | 1138 | |||
14 | A' | 880 | 873 | -49 | A' | 922 | |||
15 | A' | 820 | 814 | 14 | A' | 800 | |||
16 | A' | 525 | 521 | -111 | A' | 632 | |||
17 | A' | 348 | 345 | -50 | A' | 395 | |||
18 | A' | 323 | 320 | 48 | A' | 272 | |||
19 | A' | 225 | 223 | 11 | A' | 212 | |||
20 | A" | 3044 | 3020 | 30 | A" | 2990 | |||
21 | A" | 3030 | 3007 | 25 | A" | 2982 | |||
22 | A" | 2966 | 2943 | 58 | A" | 2885 | |||
23 | A" | 1469 | 1458 | -9 | A" | 1467 | |||
24 | A" | 1467 | 1456 | 4 | A" | 1452 | |||
25 | A" | 1374 | 1364 | -73 | A" | 1437 | |||
26 | A" | 1314 | 1304 | 14 | A" | 1290 | |||
27 | A" | 1094 | 1086 | -23 | A" | 1109 | |||
28 | A" | 952 | 944 | -21 | A" | 965 | |||
29 | A" | 930 | 923 | -19 | A" | 942 | |||
30 | A" | 911 | 904 | -29 | A" | 933 | |||
31 | A" | 320 | 317 | -34 | A" | 351 | |||
32 | A" | 211 | 209 | -18 | A" | 227 | |||
33 | A" | 63 | 63 | -12 | A" | 75 |
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.