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 | 1343 | 1291 | -79 | A1 | 1370 | renumbered | ||
2 | A1 | 1331 | 1280 | 18 | A1 | 1262 | renumbered | ||
3 | A1 | 1177 | 1131 | -24 | A1 | 1155 | renumbered | ||
4 | A1 | 745 | 716 | -65 | A1 | 781 | renumbered | ||
5 | A1 | 647 | 622 | -43 | A1 | 665 | renumbered | ||
6 | A1 | 513 | 493 | -54 | A1 | 547 | renumbered | ||
7 | A1 | 361 | 347 | -36 | A1 | 383 | renumbered | ||
8 | A1 | 312 | 300 | -18 | A1 | 318 | renumbered | ||
9 | A1 | 148 | 142 | -9 | A1 | 151 | renumbered | ||
10 | A2 | 1273 | 1223 | ||||||
11 | A2 | 539 | 518 | -19 | A2 | 537 | renumbered | ||
12 | A2 | 327 | 314 | -33 | A2 | 347 | renumbered | ||
13 | A2 | 211 | 203 | -73 | A2 | 276 | renumbered | ||
14 | A2 | 30i | 29i | ||||||
15 | B1 | 1316 | 1265 | -3 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1217 | 1170 | 15 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 598 | 575 | -43 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 434 | 417 | -44 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 201 | 193 | -26 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 81 | 78 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1326 | 1275 | -75 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1248 | 1200 | -10 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 1007 | 968 | -39 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 683 | 657 | -74 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 505 | 485 | -52 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 329 | 316 | -21 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 254 | 244 | -32 | 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.