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 | 3252 | 3081 | 9 | A1 | 3072 | |||
2 | A1 | 3236 | 3066 | -6 | A1 | 3072 | |||
3 | A1 | 1646 | 1560 | -16 | A1 | 1576 | |||
4 | A1 | 1525 | 1445 | -13 | A1 | 1458 | |||
5 | A1 | 1267 | 1201 | -75 | A1 | 1276 | |||
6 | A1 | 1194 | 1131 | -24 | A1 | 1155 | |||
7 | A1 | 1176 | 1114 | -16 | A1 | 1130 | |||
8 | A1 | 1072 | 1016 | -24 | A1 | 1040 | |||
9 | A1 | 679 | 643 | -17 | A1 | 660 | |||
10 | A1 | 488 | 463 | -17 | A1 | 480 | |||
11 | A1 | 206 | 195 | -7 | A1 | 202 | |||
12 | A2 | 777 | 737 | -238 | A2 | 975 | |||
13 | A2 | 735 | 697 | -153 | A2 | 850 | |||
14 | A2 | 310 | 293 | -402 | A2 | 695 | |||
15 | A2 | 112 | 106 | -398 | A2 | 504 | |||
16 | A2 | 1482i | 1404i | -1556 | A2 | 152 | |||
17 | B1 | 737 | 698 | -242 | B1 | 940 | |||
18 | B1 | 714 | 677 | -71 | B1 | 748 | |||
19 | B1 | 310 | 294 | -141 | B1 | 435 | |||
20 | B1 | 200 | 189 | -50 | B1 | 239 | |||
21 | B2 | 3247 | 3076 | 4 | B2 | 3072 | |||
22 | B2 | 3222 | 3053 | -19 | B2 | 3072 | |||
23 | B2 | 1659 | 1572 | -4 | B2 | 1576 | |||
24 | B2 | 1487 | 1409 | -29 | B2 | 1438 | |||
25 | B2 | 1301 | 1233 | -19 | B2 | 1252 | |||
26 | B2 | 1170 | 1109 | -21 | B2 | 1130 | |||
27 | B2 | 1045 | 990 | -48 | B2 | 1038 | |||
28 | B2 | 759 | 720 | -20 | B2 | 740 | |||
29 | B2 | 432 | 409 | -18 | B2 | 427 | |||
30 | B2 | 339 | 322 | -14 | B2 | 336 |
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.