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

HF/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' 3247 2937           
2 A' 3220 2912           
3 A' 3195 2889           
4 A' 3177 2873           
5 A' 1664 1505           
6 A' 1644 1487           
7 A' 1626 1471           
8 A' 1585 1434           
9 A' 1553 1405           
10 A' 1461 1321   -141 A"   1462  
11 A' 1230 1113           
12 A' 1165 1054           
13 A' 1102 997   -394 A'   1391  
14 A' 964 872           
15 A' 482 436   -865 A"   1301  
16 A' 291 263   -990 A"   1253  
17 A" 3270 2957           
18 A" 3235 2926   1816 A'   1110  
19 A" 3214 2906   1875 A'   1031  
20 A" 1634 1478   427 A'   1051  
21 A" 1440 1303   419 A'   884  
22 A" 1392 1259   369 A"   890  
23 A" 1307 1182           
24 A" 967 874   424 A'   450  
25 A" 819 741   471 A'   270  
26 A" 248 224   14 A"   210  
27 A" 140 127   -2 A"   129  
The calculated vibrational frequencies were scaled by 0.9044

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.