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' | 3159 | 3009 | 13 | A' | 2996 | |||
2 | A' | 3153 | 3003 | 14 | A' | 2989 | |||
3 | A' | 3061 | 2916 | -38 | A' | 2954 | |||
4 | A' | 3054 | 2909 | -23 | A' | 2932 | |||
5 | A' | 1493 | 1422 | -51 | A' | 1473 | |||
6 | A' | 1465 | 1395 | -70 | A' | 1465 | |||
7 | A' | 1406 | 1339 | -63 | A' | 1402 | |||
8 | A' | 1364 | 1299 | -39 | A' | 1338 | |||
9 | A' | 1198 | 1142 | -41 | A' | 1183 | |||
10 | A' | 1162 | 1107 | -42 | A' | 1149 | |||
11 | A' | 966 | 920 | 2 | A' | 918 | |||
12 | A' | 838 | 798 | -19 | A' | 817 | |||
13 | A' | 485 | 462 | -18 | A' | 480 | |||
14 | A' | 357 | 340 | -17 | A' | 357 | |||
15 | A' | 253 | 241 | -21 | A' | 262 | |||
16 | A" | 3157 | 3008 | 12 | A" | 2996 | |||
17 | A" | 3147 | 2997 | 8 | A" | 2989 | |||
18 | A" | 3057 | 2912 | -20 | A" | 2932 | |||
19 | A" | 1466 | 1396 | -52 | A" | 1448 | |||
20 | A" | 1459 | 1390 | -60 | A" | 1450 | |||
21 | A" | 1413 | 1346 | -39 | A" | 1385 | |||
22 | A" | 1362 | 1298 | -47 | A" | 1345 | |||
23 | A" | 1173 | 1117 | 13 | A" | 1104 | |||
24 | A" | 945 | 901 | -40 | A" | 941 | |||
25 | A" | 929 | 885 | -43 | A" | 928 | |||
26 | A" | 411 | 392 | -23 | A" | 415 | |||
27 | A" | 201 | 192 | -51 | A" | 243 |
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.