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 | 1378 | 1323 | -47 | A1 | 1370 | renumbered | ||
2 | A1 | 1291 | 1239 | -23 | A1 | 1262 | renumbered | ||
3 | A1 | 1170 | 1123 | -31 | A1 | 1155 | renumbered | ||
4 | A1 | 775 | 744 | -37 | A1 | 781 | renumbered | ||
5 | A1 | 660 | 634 | -31 | A1 | 665 | renumbered | ||
6 | A1 | 532 | 511 | -36 | A1 | 547 | renumbered | ||
7 | A1 | 374 | 359 | -24 | A1 | 383 | renumbered | ||
8 | A1 | 312 | 300 | -18 | A1 | 318 | renumbered | ||
9 | A1 | 155 | 149 | -2 | A1 | 151 | renumbered | ||
10 | A2 | 1237 | 1188 | ||||||
11 | A2 | 556 | 534 | -3 | A2 | 537 | renumbered | ||
12 | A2 | 344 | 330 | -17 | A2 | 347 | renumbered | ||
13 | A2 | 219 | 210 | -66 | A2 | 276 | renumbered | ||
14 | A2 | 6i | 5i | ||||||
15 | B1 | 1282 | 1231 | -37 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1226 | 1177 | 23 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 614 | 590 | -28 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 454 | 436 | -25 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 210 | 202 | -17 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 78 | 75 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1360 | 1306 | -44 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1223 | 1174 | -36 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1015 | 975 | -33 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 719 | 690 | -41 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 526 | 505 | -32 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 333 | 320 | -17 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 263 | 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.