return to home page 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

Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

MP3/6-31G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3272 3071   -30 A1   3101  
2 A1 3259 3059   -8 A1   3067  
3 A1 3237 3038   -6 A1   3044  
4 A1 1711 1606   10 A1   1596  
5 A1 1581 1484   -15 A1   1499  
6 A1 1310 1230   10 A1   1220  
7 A1 1214 1139   -18 A1   1157  
8 A1 1069 1003   -19 A1   1022  
9 A1 1038 975   -33 A1   1008  
10 A1 842 791   -17 A1   808  
11 A1 531 498   -21 A1   519  
12 A2 918 862   -108 A2   970  
13 A2 831 780   -46 A2   826  
14 A2 414 389   -16 A2   405  
15 B1 911 855   -142 B1   997  
16 B1 868 814   -80 B1   894  
17 B1 755 709   -45 B1   754  
18 B1 555 521   -164 B1   685  
19 B1 491 461   -39 B1   500  
20 B1 242 227   -15 B1   242  
21 B2 3271 3070   -21 B2   3091  
22 B2 3246 3047   -11 B2   3058  
23 B2 1708 1603   0 B2   1603  
24 B2 1533 1439   -21 B2   1460  
25 B2 1365 1281   -42 B2   1323  
26 B2 1323 1242   6 B2   1236  
27 B2 1208 1134   -23 B2   1157  
28 B2 1122 1053   -13 B2   1066  
29 B2 636 597   -17 B2   614  
30 B2 410 385   -20 B2   405  
The calculated vibrational frequencies were scaled by 0.9386

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.