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 | 661 | 655 | -2433 | A1 | 3088 | |||
2 | A1 | 891 | 884 | -2167 | A1 | 3051 | |||
3 | A1 | 989 | 981 | -2027 | A1 | 3008 | |||
4 | A1 | 1067 | 1058 | -574 | A1 | 1632 | |||
5 | A1 | 1326 | 1315 | -171 | A1 | 1486 | |||
6 | A1 | 1406 | 1395 | -54 | A1 | 1449 | |||
7 | A1 | 1485 | 1473 | 131 | A1 | 1342 | |||
8 | A1 | 1648 | 1634 | 552 | A1 | 1082 | |||
9 | A1 | 3067 | 3042 | 2056 | A1 | 986 | |||
10 | A1 | 3139 | 3113 | 2219 | A1 | 894 | |||
11 | A1 | 3162 | 3136 | 2495 | A1 | 641 | |||
12 | A2 | 470 | 466 | A2 | |||||
13 | A2 | 668 | 663 | A2 | |||||
14 | A2 | 752 | 746 | 80 | A2 | 666 | |||
15 | A2 | 908 | 900 | 406 | A2 | 494 | |||
16 | B1 | 198 | 197 | -729 | B1 | 926 | |||
17 | B1 | 620 | 615 | -292 | B1 | 907 | |||
18 | B1 | 766 | 759 | -10 | B1 | 769 | |||
19 | B1 | 896 | 889 | 276 | B1 | 613 | |||
20 | B1 | 930 | 922 | B1 | |||||
21 | B2 | 331 | 328 | B2 | |||||
22 | B2 | 779 | 773 | -2331 | B2 | 3104 | |||
23 | B2 | 934 | 927 | -2148 | B2 | 3075 | |||
24 | B2 | 1070 | 1061 | -489 | B2 | 1550 | |||
25 | B2 | 1214 | 1204 | -110 | B2 | 1314 | |||
26 | B2 | 1292 | 1281 | 49 | B2 | 1232 | |||
27 | B2 | 1562 | 1549 | 472 | B2 | 1077 | |||
28 | B2 | 3129 | 3103 | 2151 | B2 | 952 | |||
29 | B2 | 3154 | 3128 | 2333 | B2 | 795 | |||
30 | B2 | 3157 | 3131 | 2781 | 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.