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 | 3024 | 2830 | -258 | A1 | 3088 | |||
2 | A1 | 3007 | 2814 | -237 | A1 | 3051 | |||
3 | A1 | 2956 | 2767 | -241 | A1 | 3008 | |||
4 | A1 | 2150 | 2012 | 380 | A1 | 1632 | |||
5 | A1 | 1915 | 1793 | 307 | A1 | 1486 | |||
6 | A1 | 1732 | 1621 | 172 | A1 | 1449 | |||
7 | A1 | 1592 | 1490 | 148 | A1 | 1342 | |||
8 | A1 | 1388 | 1299 | 217 | A1 | 1082 | |||
9 | A1 | 1073 | 1005 | 19 | A1 | 986 | |||
10 | A1 | 903 | 845 | -49 | A1 | 894 | |||
11 | A1 | 649 | 608 | -33 | A1 | 641 | |||
12 | A2 | 1554 | 1454 | A2 | |||||
13 | A2 | 1132 | 1060 | A2 | |||||
14 | A2 | 850 | 795 | 129 | A2 | 666 | |||
15 | A2 | 561 | 525 | 31 | A2 | 494 | |||
16 | B1 | 1543 | 1445 | 519 | B1 | 926 | |||
17 | B1 | 1506 | 1410 | 503 | B1 | 907 | |||
18 | B1 | 1083 | 1014 | 245 | B1 | 769 | |||
19 | B1 | 751 | 703 | 90 | B1 | 613 | |||
20 | B1 | 251 | 235 | B1 | |||||
21 | B2 | 3051 | 2856 | B2 | |||||
22 | B2 | 3023 | 2829 | -275 | B2 | 3104 | |||
23 | B2 | 3002 | 2810 | -265 | B2 | 3075 | |||
24 | B2 | 1902 | 1780 | 230 | B2 | 1550 | |||
25 | B2 | 1625 | 1521 | 207 | B2 | 1314 | |||
26 | B2 | 1481 | 1387 | 155 | B2 | 1232 | |||
27 | B2 | 1325 | 1240 | 163 | B2 | 1077 | |||
28 | B2 | 1203 | 1126 | 174 | B2 | 952 | |||
29 | B2 | 753 | 705 | -90 | B2 | 795 | |||
30 | B2 | 451 | 422 | 72 | B2 | 350 |
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.