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 | 3259 | 3090 | 18 | A1 | 3072 | |||
2 | A1 | 3243 | 3074 | 2 | A1 | 3072 | |||
3 | A1 | 1652 | 1566 | -10 | A1 | 1576 | |||
4 | A1 | 1529 | 1449 | -9 | A1 | 1458 | |||
5 | A1 | 1277 | 1210 | -66 | A1 | 1276 | |||
6 | A1 | 1196 | 1134 | -21 | A1 | 1155 | |||
7 | A1 | 1179 | 1118 | -12 | A1 | 1130 | |||
8 | A1 | 1075 | 1019 | -21 | A1 | 1040 | |||
9 | A1 | 680 | 645 | -15 | A1 | 660 | |||
10 | A1 | 489 | 464 | -16 | A1 | 480 | |||
11 | A1 | 206 | 195 | -7 | A1 | 202 | |||
12 | A2 | 770 | 730 | -245 | A2 | 975 | |||
13 | A2 | 726 | 688 | -162 | A2 | 850 | |||
14 | A2 | 270 | 256 | -439 | A2 | 695 | |||
15 | A2 | 104 | 98 | -406 | A2 | 504 | |||
16 | A2 | 1537i | 1457i | -1609 | A2 | 152 | |||
17 | B1 | 727 | 689 | -251 | B1 | 940 | |||
18 | B1 | 700 | 664 | -84 | B1 | 748 | |||
19 | B1 | 284 | 269 | -166 | B1 | 435 | |||
20 | B1 | 186 | 177 | -62 | B1 | 239 | |||
21 | B2 | 3254 | 3085 | 13 | B2 | 3072 | |||
22 | B2 | 3230 | 3062 | -10 | B2 | 3072 | |||
23 | B2 | 1665 | 1579 | 3 | B2 | 1576 | |||
24 | B2 | 1490 | 1413 | -25 | B2 | 1438 | |||
25 | B2 | 1302 | 1234 | -18 | B2 | 1252 | |||
26 | B2 | 1173 | 1112 | -18 | B2 | 1130 | |||
27 | B2 | 1049 | 994 | -44 | B2 | 1038 | |||
28 | B2 | 762 | 723 | -17 | B2 | 740 | |||
29 | B2 | 432 | 409 | -18 | B2 | 427 | |||
30 | B2 | 340 | 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.