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' | 3368 | 3116 | 17 | A' | 3099 | |||
2 | A' | 3357 | 3106 | 25 | A' | 3081 | |||
3 | A' | 3349 | 3098 | 17 | A' | 3081 | |||
4 | A' | 3339 | 3090 | 47 | A' | 3043 | |||
5 | A' | 3334 | 3085 | 51 | A' | 3034 | |||
6 | A' | 3018 | 2792 | -14 | A' | 2806 | |||
7 | A' | 1710 | 1582 | -146 | A' | 1728 | |||
8 | A' | 1657 | 1533 | -81 | A' | 1614 | |||
9 | A' | 1643 | 1520 | -83 | A' | 1603 | |||
10 | A' | 1554 | 1438 | -54 | A' | 1492 | |||
11 | A' | 1515 | 1401 | -59 | A' | 1460 | |||
12 | A' | 1421 | 1315 | -72 | A' | 1387 | |||
13 | A' | 1359 | 1258 | -56 | A' | 1314 | |||
14 | A' | 1321 | 1222 | -54 | A' | 1276 | |||
15 | A' | 1219 | 1128 | -74 | A' | 1202 | |||
16 | A' | 1210 | 1119 | -49 | A' | 1168 | |||
17 | A' | 1189 | 1100 | -58 | A' | 1158 | |||
18 | A' | 1112 | 1028 | -46 | A' | 1074 | |||
19 | A' | 1054 | 975 | -51 | A' | 1026 | |||
20 | A' | 1021 | 944 | -52 | A' | 996 | |||
21 | A' | 816 | 755 | -70 | A' | 825 | |||
22 | A' | 640 | 592 | -57 | A' | 649 | |||
23 | A' | 630 | 583 | -34 | A' | 617 | |||
24 | A' | 422 | 391 | -46 | A' | 437 | |||
25 | A' | 183 | 169 | -55 | A' | 224 | |||
26 | A" | 1008 | 932 | -71 | A" | 1003 | |||
27 | A" | 992 | 918 | -78 | A" | 996 | |||
28 | A" | 952 | 881 | -97 | A" | 978 | |||
29 | A" | 909 | 841 | -77 | A" | 918 | |||
30 | A" | 871 | 805 | -47 | A" | 852 | |||
31 | A" | 745 | 689 | -51 | A" | 740 | |||
32 | A" | 703 | 650 | -38 | A" | 688 | |||
33 | A" | 455 | 421 | -29 | A" | 450 | |||
34 | A" | 407 | 376 | -24 | A" | 400 | |||
35 | A" | 223 | 207 | -10 | A" | 217 | |||
36 | A" | 109 | 101 | -10 | A" | 111 |
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.