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 | 1532 | 1461 | 91 | A1 | 1370 | renumbered | ||
2 | A1 | 1425 | 1358 | 96 | A1 | 1262 | renumbered | ||
3 | A1 | 1325 | 1264 | 109 | A1 | 1155 | renumbered | ||
4 | A1 | 796 | 759 | -22 | A1 | 781 | renumbered | ||
5 | A1 | 615 | 586 | -79 | A1 | 665 | renumbered | ||
6 | A1 | 478 | 455 | -92 | A1 | 547 | renumbered | ||
7 | A1 | 360 | 343 | -40 | A1 | 383 | renumbered | ||
8 | A1 | 309 | 295 | -23 | A1 | 318 | renumbered | ||
9 | A1 | 120 | 114 | -37 | A1 | 151 | renumbered | ||
10 | A2 | 1514 | 1444 | ||||||
11 | A2 | 504 | 481 | -56 | A2 | 537 | renumbered | ||
12 | A2 | 326 | 311 | -36 | A2 | 347 | renumbered | ||
13 | A2 | 229 | 219 | -57 | A2 | 276 | renumbered | ||
14 | A2 | 11i | 10i | ||||||
15 | B1 | 1535 | 1464 | 196 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1514 | 1443 | 289 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 607 | 579 | -39 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 403 | 384 | -77 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 200 | 191 | -28 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 26 | 25 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1503 | 1433 | 83 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1296 | 1236 | 26 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1030 | 982 | -26 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 668 | 637 | -94 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 469 | 448 | -89 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 337 | 321 | -16 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 265 | 253 | -23 | 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.