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' | 3283 | 3119 | 34 | A' | 3085 | |||
2 | A' | 3228 | 3068 | 8 | A' | 3060 | |||
3 | A' | 3220 | 3060 | 5 | A' | 3055 | |||
4 | A' | 3211 | 3052 | 11 | A' | 3041 | |||
5 | A' | 3202 | 3042 | 7 | A' | 3035 | |||
6 | A' | 3193 | 3034 | 7 | A' | 3027 | |||
7 | A' | 3190 | 3031 | 23 | A' | 3008 | |||
8 | A' | 3175 | 3017 | 37 | A' | 2980 | |||
9 | A' | 1691 | 1607 | -23 | A' | 1630 | |||
10 | A' | 1653 | 1571 | -30 | A' | 1601 | |||
11 | A' | 1628 | 1547 | -29 | A' | 1576 | |||
12 | A' | 1534 | 1458 | -36 | A' | 1494 | |||
13 | A' | 1490 | 1416 | -34 | A' | 1450 | |||
14 | A' | 1474 | 1401 | -11 | A' | 1412 | |||
15 | A' | 1446 | 1374 | 40 | A' | 1334 | |||
16 | A' | 1367 | 1299 | -18 | A' | 1317 | |||
17 | A' | 1333 | 1267 | -29 | A' | 1296 | |||
18 | A' | 1241 | 1179 | -23 | A' | 1202 | |||
19 | A' | 1217 | 1157 | -25 | A' | 1182 | |||
20 | A' | 1193 | 1134 | -22 | A' | 1156 | |||
21 | A' | 1118 | 1062 | -21 | A' | 1083 | |||
22 | A' | 1064 | 1011 | -22 | A' | 1033 | |||
23 | A' | 1044 | 992 | -29 | A' | 1021 | |||
24 | A' | 1010 | 960 | -35 | A' | 995 | |||
25 | A' | 787 | 748 | -27 | A' | 775 | |||
26 | A' | 627 | 595 | -25 | A' | 620 | |||
27 | A' | 555 | 527 | -28 | A' | 555 | |||
28 | A' | 447 | 425 | -11 | A' | 436 | |||
29 | A' | 240 | 228 | -11 | A' | 239 | |||
30 | A" | 993 | 944 | -41 | A" | 985 | |||
31 | A" | 873 | 830 | A" | |||||
32 | A" | 855 | 813 | A" | |||||
33 | A" | 844 | 802 | -107 | A" | 909 | |||
34 | A" | 827 | 786 | A" | |||||
35 | A" | 796 | 756 | -85 | A" | 841 | |||
36 | A" | 704 | 669 | -114 | A" | 783 | |||
37 | A" | 641 | 609 | -90 | A" | 699 | |||
38 | A" | 412 | 392 | -241 | A" | 633 | |||
39 | A" | 379 | 360 | -87 | A" | 447 | |||
40 | A" | 316 | 301 | -121 | A" | 422 | |||
41 | A" | 189 | 179 | -34 | A" | 213 | |||
42 | A" | 84i | 80i | A" |
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.