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 | A | 3344 | 3344 | 371 | A | 2973 | |||
2 | A | 3227 | 3227 | 327 | A | 2900 | |||
3 | A | 1654 | 1654 | ||||||
4 | A | 1481 | 1481 | 94 | A | 1387 | |||
5 | A | 1264 | 1264 | 62 | A | 1202 | |||
6 | A | 1194 | 1194 | 51 | A | 1143 | |||
7 | A | 1114 | 1114 | 77 | A | 1037 | |||
8 | A | 1020 | 1020 | 64 | A | 956 | |||
9 | A | 991 | 991 | 181 | A | 810 | |||
10 | A | 742 | 742 | 5 | A | 737 | |||
11 | A | 325 | 325 | -27 | A | 352 | |||
12 | B | 3346 | 3346 | 379 | B | 2967 | |||
13 | B | 3224 | 3224 | 330 | B | 2894 | |||
14 | B | 1642 | 1642 | 159 | B | 1483 | |||
15 | B | 1399 | 1399 | 53 | B | 1346 | |||
16 | B | 1271 | 1271 | 75 | B | 1196 | |||
17 | B | 1180 | 1180 | 51 | B | 1129 | |||
18 | B | 1122 | 1122 | 44 | B | 1078 | |||
19 | B | 1047 | 1047 | 121 | B | 926 | |||
20 | B | 705 | 705 | 7 | B | 698 | |||
21 | B | 114 | 114 | -79 | B | 193 |
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.