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 | 1229 | 1220 | -150 | A1 | 1370 | renumbered | ||
2 | A1 | 1177 | 1168 | -94 | A1 | 1262 | renumbered | ||
3 | A1 | 1067 | 1059 | -96 | A1 | 1155 | renumbered | ||
4 | A1 | 688 | 683 | -98 | A1 | 781 | renumbered | ||
5 | A1 | 600 | 595 | -70 | A1 | 665 | renumbered | ||
6 | A1 | 475 | 472 | -75 | A1 | 547 | renumbered | ||
7 | A1 | 341 | 338 | -45 | A1 | 383 | renumbered | ||
8 | A1 | 294 | 292 | -26 | A1 | 318 | renumbered | ||
9 | A1 | 150 | 149 | -2 | A1 | 151 | renumbered | ||
10 | A2 | 1111 | 1102 | ||||||
11 | A2 | 502 | 498 | -39 | A2 | 537 | renumbered | ||
12 | A2 | 312 | 309 | -38 | A2 | 347 | renumbered | ||
13 | A2 | 210 | 208 | -68 | A2 | 276 | renumbered | ||
14 | A2 | 20 | 20 | ||||||
15 | B1 | 1156 | 1147 | -121 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1094 | 1086 | -69 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 562 | 558 | -60 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 409 | 406 | -55 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 206 | 204 | -15 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 79 | 79 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1243 | 1234 | -116 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1099 | 1090 | -120 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 929 | 922 | -86 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 636 | 631 | -100 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 471 | 467 | -70 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 314 | 312 | -25 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 251 | 249 | -27 | 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.