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 | 3284 | 3105 | ||||||
2 | A1 | 3282 | 3103 | 32 | A1 | 3071 | |||
3 | A1 | 3255 | 3077 | 6 | A1 | 3071 | |||
4 | A1 | 1663 | 1573 | -4 | A1 | 1577 | |||
5 | A1 | 1475 | 1394 | -18 | A1 | 1412 | |||
6 | A1 | 1175 | 1111 | -13 | A1 | 1124 | |||
7 | A1 | 1119 | 1058 | -15 | A1 | 1073 | |||
8 | A1 | 1019 | 964 | -33 | A1 | 997 | |||
9 | A1 | 683 | 646 | -17 | A1 | 663 | |||
10 | A1 | 408 | 386 | -12 | A1 | 398 | |||
11 | A1 | 199 | 188 | -10 | A1 | 198 | |||
12 | A2 | 876 | 828 | -64 | A2 | 892 | |||
13 | A2 | 426 | 403 | -129 | A2 | 532 | |||
14 | A2 | 194 | 183 | -29 | A2 | 212 | |||
15 | B1 | 924 | 874 | -90 | B1 | 964 | |||
16 | B1 | 842 | 796 | -71 | B1 | 867 | |||
17 | B1 | 761 | 720 | -53 | B1 | 773 | |||
18 | B1 | 416 | 393 | -279 | B1 | 672 | |||
19 | B1 | 161 | 152 | -281 | B1 | 433 | |||
20 | B1 | 121i | 114i | -289 | B1 | 175 | |||
21 | B2 | 3276 | 3097 | 2 | B2 | 3095 | |||
22 | B2 | 1670 | 1579 | 2 | B2 | 1577 | |||
23 | B2 | 1534 | 1450 | -12 | B2 | 1462 | |||
24 | B2 | 1347 | 1273 | -16 | B2 | 1289 | |||
25 | B2 | 1282 | 1212 | -46 | B2 | 1258 | |||
26 | B2 | 1209 | 1143 | -18 | B2 | 1161 | |||
27 | B2 | 1137 | 1075 | -5 | B2 | 1080 | |||
28 | B2 | 813 | 769 | -15 | B2 | 784 | |||
29 | B2 | 437 | 413 | -16 | B2 | 429 | |||
30 | B2 | 371 | 351 | -14 | B2 | 365 |
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.