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' | 3163 | 2994 | ||||||
2 | A' | 3090 | 2925 | ||||||
3 | A' | 3079 | 2914 | ||||||
4 | A' | 3075 | 2910 | ||||||
5 | A' | 1582 | 1498 | ||||||
6 | A' | 1564 | 1480 | ||||||
7 | A' | 1550 | 1467 | ||||||
8 | A' | 1489 | 1410 | ||||||
9 | A' | 1472 | 1394 | ||||||
10 | A' | 1375 | 1301 | -161 | A" | 1462 | |||
11 | A' | 1176 | 1114 | ||||||
12 | A' | 1124 | 1064 | ||||||
13 | A' | 1082 | 1024 | -367 | A' | 1391 | |||
14 | A' | 930 | 880 | ||||||
15 | A' | 460 | 435 | -866 | A" | 1301 | |||
16 | A' | 275 | 261 | -992 | A" | 1253 | |||
17 | A" | 3156 | 2987 | ||||||
18 | A" | 3137 | 2969 | 1859 | A' | 1110 | |||
19 | A" | 3119 | 2953 | 1922 | A' | 1031 | |||
20 | A" | 1555 | 1472 | 421 | A' | 1051 | |||
21 | A" | 1352 | 1279 | 395 | A' | 884 | |||
22 | A" | 1307 | 1237 | 347 | A" | 890 | |||
23 | A" | 1236 | 1169 | ||||||
24 | A" | 922 | 873 | 423 | A' | 450 | |||
25 | A" | 783 | 742 | 472 | A' | 270 | |||
26 | A" | 238 | 226 | 16 | A" | 210 | |||
27 | A" | 137 | 130 | 1 | 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.