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 | 1430 | 1359 | -11 | A1 | 1370 | renumbered | ||
2 | A1 | 1309 | 1244 | -18 | A1 | 1262 | renumbered | ||
3 | A1 | 1176 | 1117 | -37 | A1 | 1155 | renumbered | ||
4 | A1 | 785 | 746 | -35 | A1 | 781 | renumbered | ||
5 | A1 | 672 | 639 | -26 | A1 | 665 | renumbered | ||
6 | A1 | 548 | 521 | -26 | A1 | 547 | renumbered | ||
7 | A1 | 385 | 366 | -17 | A1 | 383 | renumbered | ||
8 | A1 | 323 | 307 | -11 | A1 | 318 | renumbered | ||
9 | A1 | 156 | 148 | -3 | A1 | 151 | renumbered | ||
10 | A2 | 1259 | 1196 | ||||||
11 | A2 | 572 | 544 | 7 | A2 | 537 | renumbered | ||
12 | A2 | 351 | 334 | -13 | A2 | 347 | renumbered | ||
13 | A2 | 225 | 214 | -62 | A2 | 276 | renumbered | ||
14 | A2 | 23 | 22 | ||||||
15 | B1 | 1308 | 1243 | -25 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1245 | 1183 | 29 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 629 | 597 | -21 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 466 | 443 | -18 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 217 | 206 | -13 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 89 | 84 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1423 | 1352 | 2 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1245 | 1183 | -27 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1026 | 975 | -33 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 734 | 697 | -34 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 541 | 514 | -23 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 343 | 326 | -11 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 269 | 256 | -20 | 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.