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' | 3131 | 3012 | 38 | A' | 2974 | |||
2 | A' | 3122 | 3003 | 50 | A' | 2953 | |||
3 | A' | 3074 | 2957 | 17 | A' | 2940 | |||
4 | A' | 3044 | 2929 | 53 | A' | 2876 | |||
5 | A' | 2917 | 2806 | 49 | A' | 2757 | |||
6 | A' | 1733 | 1667 | -85 | A' | 1752 | |||
7 | A' | 1553 | 1494 | 20 | A' | 1474 | |||
8 | A' | 1548 | 1489 | 40 | A' | 1449 | |||
9 | A' | 1468 | 1412 | 13 | A' | 1399 | |||
10 | A' | 1435 | 1381 | -0 | A' | 1381 | |||
11 | A' | 1352 | 1301 | -28 | A' | 1329 | |||
12 | A' | 1209 | 1163 | -19 | A' | 1182 | |||
13 | A' | 1209 | 1163 | 25 | A' | 1138 | |||
14 | A' | 931 | 896 | -26 | A' | 922 | |||
15 | A' | 859 | 826 | 26 | A' | 800 | |||
16 | A' | 547 | 526 | -106 | A' | 632 | |||
17 | A' | 361 | 347 | -48 | A' | 395 | |||
18 | A' | 340 | 327 | 55 | A' | 272 | |||
19 | A' | 229 | 221 | 9 | A' | 212 | |||
20 | A" | 3129 | 3010 | 20 | A" | 2990 | |||
21 | A" | 3115 | 2996 | 14 | A" | 2982 | |||
22 | A" | 3041 | 2926 | 41 | A" | 2885 | |||
23 | A" | 1537 | 1479 | 12 | A" | 1467 | |||
24 | A" | 1534 | 1475 | 23 | A" | 1452 | |||
25 | A" | 1448 | 1393 | -44 | A" | 1437 | |||
26 | A" | 1373 | 1321 | 31 | A" | 1290 | |||
27 | A" | 1143 | 1100 | -9 | A" | 1109 | |||
28 | A" | 999 | 961 | -4 | A" | 965 | |||
29 | A" | 979 | 942 | -0 | A" | 942 | |||
30 | A" | 958 | 921 | -12 | A" | 933 | |||
31 | A" | 336 | 323 | -28 | A" | 351 | |||
32 | A" | 213 | 205 | -22 | A" | 227 | |||
33 | A" | 61 | 59 | -16 | 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.