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 | 1401 | 1335 | -35 | A1 | 1370 | renumbered | ||
2 | A1 | 1276 | 1216 | -46 | A1 | 1262 | renumbered | ||
3 | A1 | 1155 | 1101 | -54 | A1 | 1155 | renumbered | ||
4 | A1 | 772 | 735 | -46 | A1 | 781 | renumbered | ||
5 | A1 | 658 | 627 | -38 | A1 | 665 | renumbered | ||
6 | A1 | 533 | 508 | -39 | A1 | 547 | renumbered | ||
7 | A1 | 377 | 359 | -24 | A1 | 383 | renumbered | ||
8 | A1 | 312 | 298 | -20 | A1 | 318 | renumbered | ||
9 | A1 | 147 | 140 | -11 | A1 | 151 | renumbered | ||
10 | A2 | 1224 | 1166 | ||||||
11 | A2 | 558 | 532 | -5 | A2 | 537 | renumbered | ||
12 | A2 | 344 | 327 | -20 | A2 | 347 | renumbered | ||
13 | A2 | 225 | 214 | -62 | A2 | 276 | renumbered | ||
14 | A2 | 16 | 15 | ||||||
15 | B1 | 1273 | 1213 | -55 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1220 | 1163 | 8 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 615 | 586 | -32 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 453 | 432 | -29 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 213 | 203 | -16 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 82 | 78 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1395 | 1329 | -21 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1214 | 1156 | -54 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1007 | 959 | -48 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 719 | 685 | -46 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 527 | 503 | -34 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 336 | 320 | -17 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 267 | 255 | -21 | 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.