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 | 3267 | 3097 | ||||||
2 | A1 | 3262 | 3093 | 22 | A1 | 3071 | |||
3 | A1 | 3234 | 3065 | -6 | A1 | 3071 | |||
4 | A1 | 1659 | 1572 | -5 | A1 | 1577 | |||
5 | A1 | 1474 | 1397 | -15 | A1 | 1412 | |||
6 | A1 | 1170 | 1109 | -15 | A1 | 1124 | |||
7 | A1 | 1118 | 1060 | -13 | A1 | 1073 | |||
8 | A1 | 1015 | 962 | -35 | A1 | 997 | |||
9 | A1 | 683 | 648 | -15 | A1 | 663 | |||
10 | A1 | 407 | 386 | -12 | A1 | 398 | |||
11 | A1 | 198 | 187 | -11 | A1 | 198 | |||
12 | A2 | 761 | 721 | -171 | A2 | 892 | |||
13 | A2 | 373 | 353 | -179 | A2 | 532 | |||
14 | A2 | 171 | 162 | -50 | A2 | 212 | |||
15 | B1 | 786 | 745 | -219 | B1 | 964 | |||
16 | B1 | 754 | 715 | -152 | B1 | 867 | |||
17 | B1 | 703 | 666 | -107 | B1 | 773 | |||
18 | B1 | 281 | 266 | -406 | B1 | 672 | |||
19 | B1 | 154 | 146 | -287 | B1 | 433 | |||
20 | B1 | 1376i | 1304i | -1479 | B1 | 175 | |||
21 | B2 | 3257 | 3088 | -7 | B2 | 3095 | |||
22 | B2 | 1663 | 1577 | -0 | B2 | 1577 | |||
23 | B2 | 1529 | 1449 | -13 | B2 | 1462 | |||
24 | B2 | 1338 | 1269 | -20 | B2 | 1289 | |||
25 | B2 | 1270 | 1203 | -55 | B2 | 1258 | |||
26 | B2 | 1202 | 1140 | -21 | B2 | 1161 | |||
27 | B2 | 1132 | 1073 | -7 | B2 | 1080 | |||
28 | B2 | 814 | 771 | -13 | B2 | 784 | |||
29 | B2 | 437 | 415 | -14 | B2 | 429 | |||
30 | B2 | 370 | 350 | -15 | 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.