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 | 1391 | 1333 | -37 | A1 | 1370 | renumbered | ||
2 | A1 | 1305 | 1251 | -11 | A1 | 1262 | renumbered | ||
3 | A1 | 1181 | 1131 | -23 | A1 | 1155 | renumbered | ||
4 | A1 | 783 | 750 | -31 | A1 | 781 | renumbered | ||
5 | A1 | 665 | 637 | -28 | A1 | 665 | renumbered | ||
6 | A1 | 536 | 513 | -34 | A1 | 547 | renumbered | ||
7 | A1 | 374 | 359 | -24 | A1 | 383 | renumbered | ||
8 | A1 | 311 | 298 | -20 | A1 | 318 | renumbered | ||
9 | A1 | 146 | 140 | -11 | A1 | 151 | renumbered | ||
10 | A2 | 1255 | 1203 | ||||||
11 | A2 | 560 | 536 | -1 | A2 | 537 | renumbered | ||
12 | A2 | 345 | 330 | -17 | A2 | 347 | renumbered | ||
13 | A2 | 217 | 208 | -68 | A2 | 276 | renumbered | ||
14 | A2 | 16i | 15i | ||||||
15 | B1 | 1300 | 1246 | -22 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1244 | 1193 | 38 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 618 | 592 | -26 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 455 | 436 | -25 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 203 | 194 | -25 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 73 | 70 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1370 | 1313 | -37 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1240 | 1188 | -22 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1024 | 981 | -27 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 725 | 695 | -36 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 529 | 507 | -30 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 334 | 320 | -17 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 261 | 251 | -25 | 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.