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 | 3309 | 3115 | 35 | A1 | 3080 | |||
2 | A1 | 3276 | 3084 | 4 | A1 | 3080 | |||
3 | A1 | 3253 | 3062 | 12 | A1 | 3050 | |||
4 | A1 | 1688 | 1589 | 1 | A1 | 1588 | |||
5 | A1 | 1557 | 1465 | -15 | A1 | 1480 | |||
6 | A1 | 1438 | 1354 | 6 | A1 | 1348 | |||
7 | A1 | 1225 | 1153 | -23 | A1 | 1176 | |||
8 | A1 | 1157 | 1089 | -19 | A1 | 1108 | |||
9 | A1 | 1064 | 1002 | -19 | A1 | 1021 | |||
10 | A1 | 1030 | 969 | -33 | A1 | 1002 | |||
11 | A1 | 866 | 815 | -36 | A1 | 851 | |||
12 | A1 | 700 | 659 | -21 | A1 | 680 | |||
13 | A1 | 406 | 383 | -16 | A1 | 399 | |||
14 | A2 | 958 | 902 | -73 | A2 | 975 | |||
15 | A2 | 858 | 807 | -31 | A2 | 838 | |||
16 | A2 | 403 | 380 | -19 | A2 | 399 | |||
17 | A2 | 42 | 40 | A2 | internal rotation | ||||
18 | B1 | 952 | 896 | -102 | B1 | 998 | |||
19 | B1 | 926 | 872 | -64 | B1 | 936 | |||
20 | B1 | 779 | 734 | -57 | B1 | 791 | |||
21 | B1 | 709 | 668 | -36 | B1 | 704 | |||
22 | B1 | 553 | 521 | -154 | B1 | 675 | |||
23 | B1 | 426 | 401 | -24 | B1 | 425 | |||
24 | B1 | 172 | 162 | -18 | B1 | 180 | |||
25 | B2 | 3309 | 3115 | 35 | B2 | 3080 | |||
26 | B2 | 3266 | 3075 | -5 | B2 | 3080 | |||
27 | B2 | 1710 | 1609 | -3 | B2 | 1612 | |||
28 | B2 | 1629 | 1534 | 9 | B2 | 1525 | |||
29 | B2 | 1526 | 1437 | -23 | B2 | 1460 | |||
30 | B2 | 1367 | 1286 | -30 | B2 | 1316 | |||
31 | B2 | 1338 | 1260 | -48 | B2 | 1308 | |||
32 | B2 | 1203 | 1133 | -29 | B2 | 1162 | |||
33 | B2 | 1125 | 1059 | -10 | B2 | 1069 | |||
34 | B2 | 629 | 592 | -21 | B2 | 613 | |||
35 | B2 | 527 | 496 | -35 | B2 | 531 | |||
36 | B2 | 267 | 251 | -14 | B2 | 265 |
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.