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 | 1291 | 1282 | -88 | A1 | 1370 | renumbered | ||
2 | A1 | 1191 | 1183 | -79 | A1 | 1262 | renumbered | ||
3 | A1 | 1106 | 1098 | -56 | A1 | 1155 | renumbered | ||
4 | A1 | 749 | 744 | -37 | A1 | 781 | renumbered | ||
5 | A1 | 638 | 633 | -32 | A1 | 665 | renumbered | ||
6 | A1 | 518 | 514 | -33 | A1 | 547 | renumbered | ||
7 | A1 | 364 | 361 | -22 | A1 | 383 | renumbered | ||
8 | A1 | 297 | 295 | -23 | A1 | 318 | renumbered | ||
9 | A1 | 141 | 140 | -11 | A1 | 151 | renumbered | ||
10 | A2 | 1143 | 1135 | ||||||
11 | A2 | 540 | 537 | -0 | A2 | 537 | renumbered | ||
12 | A2 | 333 | 330 | -17 | A2 | 347 | renumbered | ||
13 | A2 | 215 | 213 | -63 | A2 | 276 | renumbered | ||
14 | A2 | 23 | 23 | ||||||
15 | B1 | 1194 | 1185 | -83 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1139 | 1131 | -24 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 591 | 587 | -31 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 440 | 437 | -24 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 204 | 202 | -17 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 76 | 75 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1260 | 1251 | -99 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1130 | 1122 | -88 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 965 | 959 | -49 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 700 | 695 | -36 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 511 | 508 | -29 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 320 | 318 | -19 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 255 | 253 | -23 | 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.