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 | A1 | 3271 | 3123 | 26 | A1 | 3097 | |||
2 | A1 | 3202 | 3057 | 42 | A1 | 3015 | |||
3 | A1 | 3191 | 3047 | 17 | A1 | 3030 | |||
4 | A1 | 3175 | 3031 | 16 | A1 | 3015 | |||
5 | A1 | 1716 | 1638 | 16 | A1 | 1622 | |||
6 | A1 | 1643 | 1569 | -1 | A1 | 1570 | |||
7 | A1 | 1437 | 1372 | -20 | A1 | 1392 | |||
8 | A1 | 1344 | 1283 | -31 | A1 | 1314 | |||
9 | A1 | 1289 | 1231 | 49 | A1 | 1182 | |||
10 | A1 | 1104 | 1054 | -29 | A1 | 1083 | |||
11 | A1 | 905 | 864 | -272 | A1 | 1136 | |||
12 | A1 | 393 | 376 | -17 | A1 | 393 | |||
13 | A1 | 162 | 155 | -12 | A1 | 167 | |||
14 | A2 | 1038 | 991 | 13 | A2 | 978 | |||
15 | A2 | 982 | 937 | 17 | A2 | 920 | |||
16 | A2 | 933 | 891 | 8 | A2 | 883 | |||
17 | A2 | 730 | 697 | -12 | A2 | 709 | |||
18 | A2 | 332 | 317 | -14 | A2 | 331 | |||
19 | A2 | 149 | 142 | -122 | A2 | 264 | |||
20 | B1 | 1025 | 979 | -11 | B1 | 990 | |||
21 | B1 | 938 | 895 | -15 | B1 | 910 | |||
22 | B1 | 847 | 808 | -10 | B1 | 818 | |||
23 | B1 | 603 | 576 | -13 | B1 | 589 | |||
24 | B1 | 103 | 99 | -259 | B1 | 358 | |||
25 | B2 | 3271 | 3123 | 23 | B2 | 3100 | |||
26 | B2 | 3189 | 3045 | -35 | B2 | 3080 | |||
27 | B2 | 3175 | 3032 | -18 | B2 | 3050 | |||
28 | B2 | 3170 | 3027 | -23 | B2 | 3050 | |||
29 | B2 | 1702 | 1625 | 13 | B2 | 1612 | |||
30 | B2 | 1492 | 1425 | -27 | B2 | 1452 | |||
31 | B2 | 1388 | 1326 | -29 | B2 | 1355 | |||
32 | B2 | 1305 | 1246 | -34 | B2 | 1280 | |||
33 | B2 | 1222 | 1167 | 19 | B2 | 1148 | |||
34 | B2 | 969 | 925 | -25 | B2 | 950 | |||
35 | B2 | 689 | 658 | 179 | B2 | 479 | |||
36 | B2 | 348 | 332 | 89 | B2 | 243 |
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.