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 | 1412 | 1339 | -31 | A1 | 1370 | renumbered | ||
2 | A1 | 1325 | 1256 | -6 | A1 | 1262 | renumbered | ||
3 | A1 | 1195 | 1133 | -22 | A1 | 1155 | renumbered | ||
4 | A1 | 792 | 751 | -30 | A1 | 781 | renumbered | ||
5 | A1 | 671 | 637 | -28 | A1 | 665 | renumbered | ||
6 | A1 | 540 | 513 | -34 | A1 | 547 | renumbered | ||
7 | A1 | 378 | 358 | -25 | A1 | 383 | renumbered | ||
8 | A1 | 315 | 298 | -20 | A1 | 318 | renumbered | ||
9 | A1 | 147 | 140 | -11 | A1 | 151 | renumbered | ||
10 | A2 | 1274 | 1208 | ||||||
11 | A2 | 565 | 536 | -1 | A2 | 537 | renumbered | ||
12 | A2 | 348 | 330 | -17 | A2 | 347 | renumbered | ||
13 | A2 | 218 | 207 | -69 | A2 | 276 | renumbered | ||
14 | A2 | 18i | 17i | ||||||
15 | B1 | 1319 | 1251 | -17 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1264 | 1199 | 44 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 625 | 592 | -26 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 459 | 435 | -26 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 203 | 193 | -26 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 73 | 69 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1392 | 1320 | -30 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1259 | 1194 | -16 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1036 | 982 | -26 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 732 | 694 | -37 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 534 | 506 | -31 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 337 | 319 | -18 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 262 | 249 | -27 | 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.