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 | 1364 | 1295 | -75 | A1 | 1370 | renumbered | ||
2 | A1 | 1352 | 1284 | 22 | A1 | 1262 | renumbered | ||
3 | A1 | 1191 | 1131 | -23 | A1 | 1155 | renumbered | ||
4 | A1 | 754 | 716 | -65 | A1 | 781 | renumbered | ||
5 | A1 | 653 | 621 | -44 | A1 | 665 | renumbered | ||
6 | A1 | 518 | 492 | -55 | A1 | 547 | renumbered | ||
7 | A1 | 363 | 345 | -38 | A1 | 383 | renumbered | ||
8 | A1 | 316 | 300 | -18 | A1 | 318 | renumbered | ||
9 | A1 | 151 | 144 | -7 | A1 | 151 | renumbered | ||
10 | A2 | 1292 | 1226 | ||||||
11 | A2 | 544 | 516 | -21 | A2 | 537 | renumbered | ||
12 | A2 | 330 | 313 | -34 | A2 | 347 | renumbered | ||
13 | A2 | 210 | 200 | -76 | A2 | 276 | renumbered | ||
14 | A2 | 29i | 28i | ||||||
15 | B1 | 1335 | 1268 | -0 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1237 | 1175 | 20 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 604 | 573 | -45 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 439 | 417 | -44 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 202 | 191 | -28 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 82 | 78 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1348 | 1280 | -70 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1267 | 1203 | -7 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1019 | 968 | -40 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 690 | 655 | -76 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 509 | 483 | -54 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 331 | 314 | -23 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 255 | 242 | -34 | 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.