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 | 3209 | 3087 | 6 | A1 | 3081 | |||
2 | A1 | 3197 | 3076 | 25 | A1 | 3051 | |||
3 | A1 | 3181 | 3060 | 27 | A1 | 3033 | |||
4 | A1 | 2285 | 2198 | -44 | A1 | 2242 | |||
5 | A1 | 1666 | 1602 | 0 | A1 | 1602 | |||
6 | A1 | 1540 | 1482 | -14 | A1 | 1496 | |||
7 | A1 | 1225 | 1178 | -15 | A1 | 1193 | |||
8 | A1 | 1216 | 1170 | -9 | A1 | 1179 | |||
9 | A1 | 1055 | 1015 | -14 | A1 | 1029 | |||
10 | A1 | 1016 | 977 | -25 | A1 | 1002 | |||
11 | A1 | 769 | 740 | -22 | A1 | 762 | |||
12 | A1 | 462 | 444 | -18 | A1 | 462 | |||
13 | A2 | 896 | 862 | -113 | A2 | 975 | |||
14 | A2 | 826 | 794 | -51 | A2 | 845 | |||
15 | A2 | 387 | 372 | -27 | A2 | 399 | |||
16 | B1 | 897 | 863 | -127 | B1 | 990 | |||
17 | B1 | 871 | 838 | -84 | B1 | 922 | |||
18 | B1 | 726 | 698 | -58 | B1 | 756 | |||
19 | B1 | 559 | 538 | -150 | B1 | 688 | |||
20 | B1 | 513 | 493 | -49 | B1 | 542 | |||
21 | B1 | 364 | 350 | -22 | B1 | 372 | |||
22 | B1 | 140 | 134 | -7 | B1 | 141 | |||
23 | B2 | 3204 | 3082 | -5 | B2 | 3087 | |||
24 | B2 | 3189 | 3068 | 38 | B2 | 3030 | |||
25 | B2 | 1641 | 1578 | -13 | B2 | 1591 | |||
26 | B2 | 1491 | 1435 | -21 | B2 | 1456 | |||
27 | B2 | 1362 | 1310 | -68 | B2 | 1378 | |||
28 | B2 | 1332 | 1281 | -6 | B2 | 1287 | |||
29 | B2 | 1203 | 1158 | 4 | B2 | 1154 | |||
30 | B2 | 1113 | 1071 | -5 | B2 | 1076 | |||
31 | B2 | 634 | 610 | -10 | B2 | 620 | |||
32 | B2 | 538 | 518 | -31 | B2 | 549 | |||
33 | B2 | 159 | 153 | -14 | 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.