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 | 1323 | 1267 | -103 | A1 | 1370 | renumbered | ||
2 | A1 | 1266 | 1212 | -50 | A1 | 1262 | renumbered | ||
3 | A1 | 1138 | 1090 | -64 | A1 | 1155 | renumbered | ||
4 | A1 | 734 | 703 | -78 | A1 | 781 | renumbered | ||
5 | A1 | 634 | 607 | -58 | A1 | 665 | renumbered | ||
6 | A1 | 502 | 480 | -67 | A1 | 547 | renumbered | ||
7 | A1 | 357 | 342 | -41 | A1 | 383 | renumbered | ||
8 | A1 | 307 | 294 | -24 | A1 | 318 | renumbered | ||
9 | A1 | 146 | 140 | -11 | A1 | 151 | renumbered | ||
10 | A2 | 1207 | 1156 | ||||||
11 | A2 | 530 | 508 | -29 | A2 | 537 | renumbered | ||
12 | A2 | 330 | 316 | -31 | A2 | 347 | renumbered | ||
13 | A2 | 217 | 207 | -69 | A2 | 276 | renumbered | ||
14 | A2 | 9 | 8 | ||||||
15 | B1 | 1249 | 1196 | -72 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1191 | 1141 | -14 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 595 | 570 | -48 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 430 | 412 | -49 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 205 | 196 | -23 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 77 | 74 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1336 | 1279 | -71 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1192 | 1142 | -68 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 988 | 946 | -61 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 675 | 647 | -84 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 496 | 475 | -62 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 328 | 314 | -23 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 260 | 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.