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' | 3234 | 3073 | -26 | A' | 3099 | |||
2 | A' | 3228 | 3067 | -14 | A' | 3081 | |||
3 | A' | 3218 | 3058 | -23 | A' | 3081 | |||
4 | A' | 3207 | 3048 | 5 | A' | 3043 | |||
5 | A' | 3195 | 3036 | 2 | A' | 3034 | |||
6 | A' | 2945 | 2798 | -8 | A' | 2806 | |||
7 | A' | 1762 | 1674 | -54 | A' | 1728 | |||
8 | A' | 1649 | 1567 | -47 | A' | 1614 | |||
9 | A' | 1634 | 1553 | -50 | A' | 1603 | |||
10 | A' | 1521 | 1446 | -46 | A' | 1492 | |||
11 | A' | 1484 | 1410 | -50 | A' | 1460 | |||
12 | A' | 1464 | 1391 | 4 | A' | 1387 | |||
13 | A' | 1424 | 1353 | 39 | A' | 1314 | |||
14 | A' | 1331 | 1265 | -11 | A' | 1276 | |||
15 | A' | 1238 | 1177 | -25 | A' | 1202 | |||
16 | A' | 1190 | 1131 | -37 | A' | 1168 | |||
17 | A' | 1183 | 1124 | -34 | A' | 1158 | |||
18 | A' | 1100 | 1045 | -29 | A' | 1074 | |||
19 | A' | 1044 | 992 | -34 | A' | 1026 | |||
20 | A' | 1005 | 955 | -41 | A' | 996 | |||
21 | A' | 838 | 796 | -29 | A' | 825 | |||
22 | A' | 656 | 624 | -25 | A' | 649 | |||
23 | A' | 619 | 588 | -29 | A' | 617 | |||
24 | A' | 438 | 416 | -21 | A' | 437 | |||
25 | A' | 219 | 208 | -16 | A' | 224 | |||
26 | A" | 1015 | 964 | -39 | A" | 1003 | |||
27 | A" | 918 | 873 | -123 | A" | 996 | |||
28 | A" | 903 | 858 | -120 | A" | 978 | |||
29 | A" | 880 | 836 | -82 | A" | 918 | |||
30 | A" | 839 | 797 | -55 | A" | 852 | |||
31 | A" | 724 | 688 | -52 | A" | 740 | |||
32 | A" | 430 | 409 | -279 | A" | 688 | |||
33 | A" | 408 | 387 | -63 | A" | 450 | |||
34 | A" | 390 | 370 | -30 | A" | 400 | |||
35 | A" | 228 | 216 | -1 | A" | 217 | |||
36 | A" | 113 | 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.