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 | 1346 | 1297 | -73 | A1 | 1370 | renumbered | ||
2 | A1 | 1245 | 1201 | -61 | A1 | 1262 | renumbered | ||
3 | A1 | 1141 | 1100 | -54 | A1 | 1155 | renumbered | ||
4 | A1 | 766 | 739 | -42 | A1 | 781 | renumbered | ||
5 | A1 | 653 | 629 | -36 | A1 | 665 | renumbered | ||
6 | A1 | 528 | 509 | -38 | A1 | 547 | renumbered | ||
7 | A1 | 372 | 359 | -24 | A1 | 383 | renumbered | ||
8 | A1 | 306 | 295 | -23 | A1 | 318 | renumbered | ||
9 | A1 | 147 | 141 | -10 | A1 | 151 | renumbered | ||
10 | A2 | 1194 | 1151 | ||||||
11 | A2 | 551 | 531 | -6 | A2 | 537 | renumbered | ||
12 | A2 | 342 | 329 | -18 | A2 | 347 | renumbered | ||
13 | A2 | 223 | 215 | -61 | A2 | 276 | renumbered | ||
14 | A2 | 18 | 18 | ||||||
15 | B1 | 1243 | 1198 | -70 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1190 | 1148 | -7 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 606 | 585 | -33 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 449 | 433 | -28 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 212 | 204 | -15 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 76 | 73 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1324 | 1276 | -74 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1182 | 1140 | -70 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 995 | 959 | -48 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 714 | 689 | -42 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 522 | 503 | -34 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 330 | 318 | -19 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 266 | 256 | -20 | 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.