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 | 1383 | 1335 | -35 | A1 | 1370 | renumbered | ||
2 | A1 | 1284 | 1239 | -23 | A1 | 1262 | renumbered | ||
3 | A1 | 1161 | 1121 | -34 | A1 | 1155 | renumbered | ||
4 | A1 | 778 | 751 | -30 | A1 | 781 | renumbered | ||
5 | A1 | 662 | 639 | -26 | A1 | 665 | renumbered | ||
6 | A1 | 539 | 520 | -27 | A1 | 547 | renumbered | ||
7 | A1 | 375 | 362 | -21 | A1 | 383 | renumbered | ||
8 | A1 | 310 | 300 | -18 | A1 | 318 | renumbered | ||
9 | A1 | 144 | 139 | -12 | A1 | 151 | renumbered | ||
10 | A2 | 1234 | 1191 | ||||||
11 | A2 | 561 | 541 | 4 | A2 | 537 | renumbered | ||
12 | A2 | 344 | 332 | -15 | A2 | 347 | renumbered | ||
13 | A2 | 217 | 209 | -67 | A2 | 276 | renumbered | ||
14 | A2 | 13i | 12i | ||||||
15 | B1 | 1282 | 1238 | -30 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1220 | 1177 | 23 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 615 | 593 | -25 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 455 | 439 | -22 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 202 | 195 | -24 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 71 | 69 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1358 | 1310 | -40 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1220 | 1177 | -33 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1010 | 974 | -33 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 725 | 700 | -31 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 531 | 513 | -24 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 332 | 320 | -17 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 260 | 251 | -25 | 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.