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' | 3222 | 3090 | 55 | A' | 3035 | |||
2 | A' | 3217 | 3085 | 54 | A' | 3031 | |||
3 | A' | 3090 | 2963 | -3 | A' | 2966 | |||
4 | A' | 3088 | 2961 | -3 | A' | 2964 | |||
5 | A' | 1766 | 1694 | -77 | A' | 1771 | |||
6 | A' | 1489 | 1428 | -32 | A' | 1460 | |||
7 | A' | 1463 | 1403 | -37 | A' | 1440 | |||
8 | A' | 1456 | 1396 | -34 | A' | 1430 | |||
9 | A' | 1386 | 1329 | -46 | A' | 1375 | |||
10 | A' | 1266 | 1214 | -34 | A' | 1248 | |||
11 | A' | 1200 | 1151 | -8 | A' | 1159 | |||
12 | A' | 1070 | 1026 | -34 | A' | 1060 | |||
13 | A' | 985 | 944 | -36 | A' | 980 | |||
14 | A' | 850 | 815 | -29 | A' | 844 | |||
15 | A' | 641 | 614 | -25 | A' | 639 | |||
16 | A' | 422 | 404 | -25 | A' | 429 | |||
17 | A' | 288 | 277 | -26 | A' | 303 | |||
18 | A" | 3189 | 3058 | 53 | A" | 3005 | |||
19 | A" | 3178 | 3048 | 54 | A" | 2994 | |||
20 | A" | 1480 | 1419 | -41 | A" | 1460 | |||
21 | A" | 1470 | 1410 | -20 | A" | 1430 | |||
22 | A" | 1170 | 1122 | -65 | A" | 1187 | |||
23 | A" | 1053 | 1010 | -26 | A" | 1036 | |||
24 | A" | 600 | 575 | -32 | A" | 607 | |||
25 | A" | 185 | 177 | -10 | A" | 187 | |||
26 | A" | 167 | 161 | 25 | A" | 136 | |||
27 | A" | 49 | 47 | -63 | A" | 110 |
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.