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' | 3188 | 3069 | -30 | A' | 3099 | |||
2 | A' | 3180 | 3061 | -20 | A' | 3081 | |||
3 | A' | 3170 | 3051 | -30 | A' | 3081 | |||
4 | A' | 3158 | 3040 | -3 | A' | 3043 | |||
5 | A' | 3147 | 3029 | -5 | A' | 3034 | |||
6 | A' | 2908 | 2799 | -7 | A' | 2806 | |||
7 | A' | 1764 | 1698 | -30 | A' | 1728 | |||
8 | A' | 1645 | 1583 | -31 | A' | 1614 | |||
9 | A' | 1627 | 1567 | -36 | A' | 1603 | |||
10 | A' | 1520 | 1464 | -28 | A' | 1492 | |||
11 | A' | 1480 | 1425 | -35 | A' | 1460 | |||
12 | A' | 1419 | 1366 | -21 | A' | 1387 | |||
13 | A' | 1342 | 1292 | -22 | A' | 1314 | |||
14 | A' | 1325 | 1275 | -1 | A' | 1276 | |||
15 | A' | 1221 | 1176 | -26 | A' | 1202 | |||
16 | A' | 1190 | 1145 | -23 | A' | 1168 | |||
17 | A' | 1178 | 1134 | -24 | A' | 1158 | |||
18 | A' | 1095 | 1054 | -20 | A' | 1074 | |||
19 | A' | 1036 | 997 | -29 | A' | 1026 | |||
20 | A' | 1000 | 962 | -34 | A' | 996 | |||
21 | A' | 830 | 799 | -26 | A' | 825 | |||
22 | A' | 653 | 628 | -21 | A' | 649 | |||
23 | A' | 619 | 596 | -21 | A' | 617 | |||
24 | A' | 436 | 419 | -18 | A' | 437 | |||
25 | A' | 219 | 211 | -13 | A' | 224 | |||
26 | A" | 998 | 961 | -42 | A" | 1003 | |||
27 | A" | 879 | 846 | -150 | A" | 996 | |||
28 | A" | 863 | 831 | -147 | A" | 978 | |||
29 | A" | 847 | 816 | -102 | A" | 918 | |||
30 | A" | 817 | 786 | -66 | A" | 852 | |||
31 | A" | 712 | 685 | -55 | A" | 740 | |||
32 | A" | 462 | 445 | -243 | A" | 688 | |||
33 | A" | 428 | 412 | -38 | A" | 450 | |||
34 | A" | 388 | 373 | -27 | A" | 400 | |||
35 | A" | 224 | 216 | -1 | A" | 217 | |||
36 | A" | 112 | 108 | -3 | 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.