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' | 3278 | 3083 | -16 | A' | 3099 | |||
2 | A' | 3272 | 3078 | -3 | A' | 3081 | |||
3 | A' | 3263 | 3069 | -12 | A' | 3081 | |||
4 | A' | 3252 | 3059 | 16 | A' | 3043 | |||
5 | A' | 3239 | 3046 | 12 | A' | 3034 | |||
6 | A' | 3011 | 2832 | 26 | A' | 2806 | |||
7 | A' | 1737 | 1633 | -95 | A' | 1728 | |||
8 | A' | 1669 | 1570 | -44 | A' | 1614 | |||
9 | A' | 1651 | 1553 | -50 | A' | 1603 | |||
10 | A' | 1545 | 1453 | -39 | A' | 1492 | |||
11 | A' | 1504 | 1415 | -45 | A' | 1460 | |||
12 | A' | 1481 | 1393 | 6 | A' | 1387 | |||
13 | A' | 1436 | 1350 | 36 | A' | 1314 | |||
14 | A' | 1355 | 1275 | -1 | A' | 1276 | |||
15 | A' | 1255 | 1180 | -22 | A' | 1202 | |||
16 | A' | 1212 | 1140 | -28 | A' | 1168 | |||
17 | A' | 1204 | 1133 | -25 | A' | 1158 | |||
18 | A' | 1116 | 1050 | -24 | A' | 1074 | |||
19 | A' | 1056 | 993 | -33 | A' | 1026 | |||
20 | A' | 1017 | 956 | -40 | A' | 996 | |||
21 | A' | 845 | 795 | -30 | A' | 825 | |||
22 | A' | 658 | 619 | -30 | A' | 649 | |||
23 | A' | 625 | 588 | -29 | A' | 617 | |||
24 | A' | 442 | 416 | -21 | A' | 437 | |||
25 | A' | 219 | 206 | -18 | A' | 224 | |||
26 | A" | 992 | 933 | -70 | A" | 1003 | |||
27 | A" | 912 | 858 | -138 | A" | 996 | |||
28 | A" | 899 | 845 | -133 | A" | 978 | |||
29 | A" | 876 | 824 | -94 | A" | 918 | |||
30 | A" | 837 | 787 | -65 | A" | 852 | |||
31 | A" | 723 | 680 | -60 | A" | 740 | |||
32 | A" | 400 | 376 | -312 | A" | 688 | |||
33 | A" | 373 | 351 | -99 | A" | 450 | |||
34 | A" | 289 | 272 | -128 | A" | 400 | |||
35 | A" | 189 | 177 | -40 | A" | 217 | |||
36 | A" | 92 | 86 | -25 | 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.