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Compare vibrational frequencies in CCCBDB for CH3CHCl2 (Ethane, 1,1-dichloro-)

PBEPBE/STO-3G

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 A' 3436 3139   124 A'   3015  
2 A' 3306 3021   20 A'   3001  
3 A' 3256 2975   29 A'   2946  
4 A' 1602 1463   25 A'   1438  
5 A' 1503 1373   -8 A'   1381  
6 A' 1341 1225   -55 A'   1280  
7 A' 1141 1042   -49 A'   1091  
8 A' 1031 942   -40 A'   982  
9 A' 680 621   -29 A'   650  
10 A' 392 358   -47 A'   405  
11 A' 258 235   -41 A'   276  
12 A" 3421 3125   130 A"   2995  
13 A" 1609 1470   35 A"   1435  
14 A" 1274 1164   -56 A"   1220  
15 A" 1123 1026   -32 A"   1058  
16 A" 782 714   10 A"   704  
17 A" 298 272   -47 A"   319  
18 A" 222 203   -71 A"   274  
The calculated vibrational frequencies were scaled by 0.9136

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.