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 | 1428 | 1245 | -125 | A1 | 1370 | renumbered | ||
2 | A1 | 1317 | 1148 | -114 | A1 | 1262 | renumbered | ||
3 | A1 | 1186 | 1034 | -121 | A1 | 1155 | renumbered | ||
4 | A1 | 757 | 660 | -121 | A1 | 781 | renumbered | ||
5 | A1 | 619 | 540 | -125 | A1 | 665 | renumbered | ||
6 | A1 | 494 | 431 | -116 | A1 | 547 | renumbered | ||
7 | A1 | 339 | 295 | -88 | A1 | 383 | renumbered | ||
8 | A1 | 280 | 245 | -73 | A1 | 318 | renumbered | ||
9 | A1 | 105 | 91 | -60 | A1 | 151 | renumbered | ||
10 | A2 | 1389 | 1211 | ||||||
11 | A2 | 514 | 448 | -89 | A2 | 537 | renumbered | ||
12 | A2 | 315 | 275 | -72 | A2 | 347 | renumbered | ||
13 | A2 | 178 | 156 | -120 | A2 | 276 | renumbered | ||
14 | A2 | 20i | 18i | ||||||
15 | B1 | 1433 | 1249 | -19 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1366 | 1191 | 37 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 579 | 505 | -113 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 412 | 360 | -101 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 156 | 136 | -83 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 30 | 26 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1380 | 1203 | -147 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1258 | 1097 | -113 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 992 | 865 | -142 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 669 | 583 | -148 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 482 | 420 | -117 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 300 | 261 | -76 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 220 | 192 | -84 | 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.