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 | 3282 | 3087 | 6 | A1 | 3081 | |||
2 | A1 | 3270 | 3075 | 24 | A1 | 3051 | |||
3 | A1 | 3255 | 3061 | 28 | A1 | 3033 | |||
4 | A1 | 2185 | 2055 | -187 | A1 | 2242 | |||
5 | A1 | 1668 | 1569 | -33 | A1 | 1602 | |||
6 | A1 | 1542 | 1451 | -45 | A1 | 1496 | |||
7 | A1 | 1233 | 1160 | -33 | A1 | 1193 | |||
8 | A1 | 1222 | 1150 | -29 | A1 | 1179 | |||
9 | A1 | 1061 | 998 | -31 | A1 | 1029 | |||
10 | A1 | 1021 | 961 | -41 | A1 | 1002 | |||
11 | A1 | 774 | 728 | -34 | A1 | 762 | |||
12 | A1 | 463 | 436 | -26 | A1 | 462 | |||
13 | A2 | 913 | 859 | -116 | A2 | 975 | |||
14 | A2 | 829 | 780 | -65 | A2 | 845 | |||
15 | A2 | 377 | 355 | -44 | A2 | 399 | |||
16 | B1 | 906 | 852 | -138 | B1 | 990 | |||
17 | B1 | 874 | 822 | -100 | B1 | 922 | |||
18 | B1 | 720 | 677 | -79 | B1 | 756 | |||
19 | B1 | 447 | 421 | -267 | B1 | 688 | |||
20 | B1 | 351 | 330 | -212 | B1 | 542 | |||
21 | B1 | 217 | 204 | -168 | B1 | 372 | |||
22 | B1 | 113 | 107 | -34 | B1 | 141 | |||
23 | B2 | 3277 | 3082 | -5 | B2 | 3087 | |||
24 | B2 | 3262 | 3069 | 39 | B2 | 3030 | |||
25 | B2 | 1643 | 1545 | -46 | B2 | 1591 | |||
26 | B2 | 1499 | 1410 | -46 | B2 | 1456 | |||
27 | B2 | 1459 | 1372 | -6 | B2 | 1378 | |||
28 | B2 | 1361 | 1281 | -6 | B2 | 1287 | |||
29 | B2 | 1207 | 1135 | -19 | B2 | 1154 | |||
30 | B2 | 1118 | 1051 | -25 | B2 | 1076 | |||
31 | B2 | 636 | 598 | -22 | B2 | 620 | |||
32 | B2 | 540 | 508 | -41 | B2 | 549 | |||
33 | B2 | 158 | 148 | -19 | B2 | 167 |
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.