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' | 3026 | 3019 | ||||||
2 | A' | 2968 | 2960 | ||||||
3 | A' | 2959 | 2951 | ||||||
4 | A' | 2951 | 2944 | ||||||
5 | A' | 1485 | 1481 | ||||||
6 | A' | 1472 | 1468 | ||||||
7 | A' | 1461 | 1457 | ||||||
8 | A' | 1391 | 1388 | ||||||
9 | A' | 1377 | 1373 | ||||||
10 | A' | 1305 | 1301 | -161 | A" | 1462 | |||
11 | A' | 1104 | 1101 | ||||||
12 | A' | 993 | 991 | ||||||
13 | A' | 954 | 952 | -439 | A' | 1391 | |||
14 | A' | 873 | 871 | ||||||
15 | A' | 432 | 431 | -870 | A" | 1301 | |||
16 | A' | 262 | 261 | -992 | A" | 1253 | |||
17 | A" | 3022 | 3014 | ||||||
18 | A" | 3002 | 2994 | 1884 | A' | 1110 | |||
19 | A" | 2982 | 2975 | 1944 | A' | 1031 | |||
20 | A" | 1470 | 1467 | 416 | A' | 1051 | |||
21 | A" | 1286 | 1283 | 399 | A' | 884 | |||
22 | A" | 1233 | 1230 | 340 | A" | 890 | |||
23 | A" | 1156 | 1153 | ||||||
24 | A" | 881 | 878 | 428 | A' | 450 | |||
25 | A" | 757 | 755 | 485 | A' | 270 | |||
26 | A" | 227 | 227 | 17 | A" | 210 | |||
27 | A" | 119 | 118 | -11 | A" | 129 |
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.