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 | 1563 | 1276 | -94 | A1 | 1370 | renumbered | ||
2 | A1 | 1451 | 1185 | -77 | A1 | 1262 | renumbered | ||
3 | A1 | 1290 | 1053 | -101 | A1 | 1155 | renumbered | ||
4 | A1 | 816 | 666 | -115 | A1 | 781 | renumbered | ||
5 | A1 | 662 | 540 | -125 | A1 | 665 | renumbered | ||
6 | A1 | 524 | 428 | -119 | A1 | 547 | renumbered | ||
7 | A1 | 365 | 298 | -85 | A1 | 383 | renumbered | ||
8 | A1 | 305 | 249 | -69 | A1 | 318 | renumbered | ||
9 | A1 | 116 | 95 | -56 | A1 | 151 | renumbered | ||
10 | A2 | 1519 | 1240 | ||||||
11 | A2 | 547 | 447 | -90 | A2 | 537 | renumbered | ||
12 | A2 | 341 | 278 | -69 | A2 | 347 | renumbered | ||
13 | A2 | 195 | 159 | -117 | A2 | 276 | renumbered | ||
14 | A2 | 21i | 17i | ||||||
15 | B1 | 1570 | 1282 | 14 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1494 | 1220 | 66 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 621 | 507 | -111 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 441 | 360 | -101 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 170 | 139 | -80 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 37 | 30 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1509 | 1232 | -118 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1405 | 1148 | -62 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1079 | 881 | -126 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 710 | 580 | -151 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 512 | 418 | -119 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 325 | 265 | -72 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 239 | 195 | -81 | 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.