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' | 3373 | 3242 | -3 | A' | 3245 | |||
2 | A' | 3229 | 3104 | 84 | A' | 3020 | |||
3 | A' | 3111 | 2991 | 51 | A' | 2940 | |||
4 | A' | 1616 | 1554 | -22 | A' | 1576 | |||
5 | A' | 1494 | 1436 | 17 | A' | 1419 | |||
6 | A' | 1391 | 1337 | 4 | A' | 1333 | |||
7 | A' | 1034 | 994 | -151 | A' | 1145 | |||
8 | A' | 936 | 899 | -90 | A' | 989 | |||
9 | A' | 877 | 843 | -38 | A' | 881 | |||
10 | A' | 634 | 609 | -169 | A' | 778 | |||
11 | A' | 553 | 531 | -158 | A' | 689 | |||
12 | A' | 407 | 391 | -142 | A' | 533 | |||
13 | A' | 347 | 334 | -159 | A' | 493 | |||
14 | A' | 245 | 236 | -82 | A' | 318 | |||
15 | A" | 3511 | 3375 | 55 | A" | 3320 | |||
16 | A" | 3235 | 3110 | 90 | A" | 3020 | |||
17 | A" | 1500 | 1442 | ||||||
18 | A" | 1199 | 1152 | -163 | A" | 1315 | |||
19 | A" | 1036 | 996 | -170 | A" | 1166 | |||
20 | A" | 982 | 944 | -16 | A" | 960 | |||
21 | A" | 303 | 292 | -137 | A" | 429 | |||
22 | A" | 241 | 232 | ||||||
23 | A" | 155 | 149 | ||||||
24 | A" | 137 | 132 |
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.