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 | 1351 | 1306 | -64 | A1 | 1370 | renumbered | ||
2 | A1 | 1249 | 1207 | -55 | A1 | 1262 | renumbered | ||
3 | A1 | 1145 | 1106 | -48 | A1 | 1155 | renumbered | ||
4 | A1 | 772 | 746 | -35 | A1 | 781 | renumbered | ||
5 | A1 | 659 | 636 | -29 | A1 | 665 | renumbered | ||
6 | A1 | 536 | 518 | -29 | A1 | 547 | renumbered | ||
7 | A1 | 377 | 364 | -19 | A1 | 383 | renumbered | ||
8 | A1 | 310 | 299 | -19 | A1 | 318 | renumbered | ||
9 | A1 | 152 | 147 | -4 | A1 | 151 | renumbered | ||
10 | A2 | 1196 | 1156 | ||||||
11 | A2 | 559 | 540 | 3 | A2 | 537 | renumbered | ||
12 | A2 | 346 | 334 | -13 | A2 | 347 | renumbered | ||
13 | A2 | 223 | 216 | -60 | A2 | 276 | renumbered | ||
14 | A2 | 9 | 9 | ||||||
15 | B1 | 1246 | 1204 | -64 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1187 | 1147 | -7 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 611 | 591 | -27 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 457 | 441 | -20 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 212 | 205 | -14 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 76 | 74 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1327 | 1282 | -68 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1183 | 1143 | -67 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1000 | 967 | -41 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 723 | 698 | -33 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 530 | 512 | -25 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 332 | 321 | -16 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 267 | 258 | -18 | 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.