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Compare vibrational frequencies in CCCBDB for CH2FCH2CH3 (1-Fluoropropane)

CCSD(T)/6-311G*

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' 3104 2988           
2 A' 3038 2924           
3 A' 3031 2918           
4 A' 3020 2907           
5 A' 1547 1489           
6 A' 1531 1473           
7 A' 1516 1459           
8 A' 1461 1406           
9 A' 1443 1389           
10 A' 1349 1298   -164 A"   1462  
11 A' 1153 1110           
12 A' 1089 1049           
13 A' 1056 1016   -375 A'   1391  
14 A' 909 875           
15 A' 455 438   -863 A"   1301  
16 A' 270 260   -993 A"   1253  
17 A" 3102 2986           
18 A" 3084 2968   1858 A'   1110  
19 A" 3067 2953   1922 A'   1031  
20 A" 1526 1469   418 A'   1051  
21 A" 1336 1286   402 A'   884  
22 A" 1290 1242   352 A"   890  
23 A" 1214 1169           
24 A" 904 870   420 A'   450  
25 A" 766 737   467 A'   270  
26 A" 233 224   14 A"   210  
27 A" 132 127   -2 A"   129  
The calculated vibrational frequencies were scaled by 0.9626

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.