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 | 1320 | 1263 | -107 | A1 | 1370 | renumbered | ||
2 | A1 | 1254 | 1200 | -62 | A1 | 1262 | renumbered | ||
3 | A1 | 1120 | 1071 | -83 | A1 | 1155 | renumbered | ||
4 | A1 | 716 | 685 | -96 | A1 | 781 | renumbered | ||
5 | A1 | 625 | 598 | -67 | A1 | 665 | renumbered | ||
6 | A1 | 494 | 472 | -75 | A1 | 547 | renumbered | ||
7 | A1 | 356 | 340 | -43 | A1 | 383 | renumbered | ||
8 | A1 | 310 | 296 | -22 | A1 | 318 | renumbered | ||
9 | A1 | 153 | 146 | -5 | A1 | 151 | renumbered | ||
10 | A2 | 1194 | 1142 | ||||||
11 | A2 | 526 | 503 | -34 | A2 | 537 | renumbered | ||
12 | A2 | 330 | 316 | -31 | A2 | 347 | renumbered | ||
13 | A2 | 220 | 211 | -65 | A2 | 276 | renumbered | ||
14 | A2 | 21 | 20 | ||||||
15 | B1 | 1233 | 1180 | -88 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1176 | 1125 | -30 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 592 | 567 | -51 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 428 | 410 | -51 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 213 | 204 | -15 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 87 | 83 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1355 | 1297 | -53 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1179 | 1128 | -82 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 975 | 933 | -74 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 662 | 633 | -98 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 490 | 469 | -68 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 330 | 316 | -21 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 264 | 252 | -24 | 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.