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 | 1278 | 1218 | -152 | A1 | 1370 | renumbered | ||
2 | A1 | 1271 | 1211 | -51 | A1 | 1262 | renumbered | ||
3 | A1 | 1128 | 1075 | -79 | A1 | 1155 | renumbered | ||
4 | A1 | 715 | 681 | -100 | A1 | 781 | renumbered | ||
5 | A1 | 622 | 593 | -72 | A1 | 665 | renumbered | ||
6 | A1 | 493 | 470 | -77 | A1 | 547 | renumbered | ||
7 | A1 | 346 | 330 | -53 | A1 | 383 | renumbered | ||
8 | A1 | 301 | 287 | -31 | A1 | 318 | renumbered | ||
9 | A1 | 145 | 138 | -13 | A1 | 151 | renumbered | ||
10 | A2 | 1207 | 1150 | ||||||
11 | A2 | 516 | 492 | -45 | A2 | 537 | renumbered | ||
12 | A2 | 309 | 295 | -52 | A2 | 347 | renumbered | ||
13 | A2 | 201 | 191 | -85 | A2 | 276 | renumbered | ||
14 | A2 | 27i | 25i | ||||||
15 | B1 | 1255 | 1197 | -71 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1151 | 1097 | -57 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 574 | 547 | -71 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 415 | 396 | -65 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 195 | 186 | -33 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 81 | 77 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1264 | 1205 | -145 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1184 | 1129 | -81 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 966 | 921 | -87 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 654 | 624 | -107 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 484 | 461 | -76 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 317 | 302 | -35 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 240 | 229 | -47 | B2 | 276 | renumbered, B1 and B2 switched |
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.