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 | 1295 | 1283 | -87 | A1 | 1370 | renumbered | ||
2 | A1 | 1198 | 1187 | -75 | A1 | 1262 | renumbered | ||
3 | A1 | 1104 | 1094 | -61 | A1 | 1155 | renumbered | ||
4 | A1 | 746 | 739 | -42 | A1 | 781 | renumbered | ||
5 | A1 | 636 | 630 | -35 | A1 | 665 | renumbered | ||
6 | A1 | 517 | 512 | -35 | A1 | 547 | renumbered | ||
7 | A1 | 363 | 360 | -23 | A1 | 383 | renumbered | ||
8 | A1 | 299 | 296 | -22 | A1 | 318 | renumbered | ||
9 | A1 | 143 | 142 | -9 | A1 | 151 | renumbered | ||
10 | A2 | 1145 | 1135 | ||||||
11 | A2 | 539 | 534 | -3 | A2 | 537 | renumbered | ||
12 | A2 | 332 | 329 | -18 | A2 | 347 | renumbered | ||
13 | A2 | 213 | 211 | -65 | A2 | 276 | renumbered | ||
14 | A2 | 14i | 14i | ||||||
15 | B1 | 1196 | 1186 | -82 | B1 | 1268 | renumbered, B1 and B2 switched | ||
16 | B1 | 1135 | 1125 | -30 | B1 | 1155 | renumbered, B1 and B2 switched | ||
17 | B1 | 589 | 584 | -34 | B1 | 618 | renumbered, B1 and B2 switched | ||
18 | B1 | 439 | 435 | -26 | B1 | 461 | renumbered, B1 and B2 switched | ||
19 | B1 | 200 | 199 | -20 | B1 | 219 | renumbered, B1 and B2 switched | ||
20 | B1 | 70 | 69 | B1 | renumbered, B1 and B2 switched | ||||
21 | B2 | 1270 | 1259 | -91 | B2 | 1350 | renumbered, B1 and B2 switched | ||
22 | B2 | 1132 | 1122 | -88 | B2 | 1210 | renumbered, B1 and B2 switched | ||
23 | B2 | 965 | 956 | -51 | B2 | 1008 | renumbered, B1 and B2 switched | ||
24 | B2 | 698 | 691 | -40 | B2 | 731 | renumbered, B1 and B2 switched | ||
25 | B2 | 511 | 506 | -31 | B2 | 537 | renumbered, B1 and B2 switched | ||
26 | B2 | 321 | 318 | -19 | B2 | 337 | renumbered, B1 and B2 switched | ||
27 | B2 | 254 | 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.