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Compare vibrational frequencies in CCCBDB for CH2CHCH2F (Allyl Fluoride)

MP2/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' 3619 3155   41 A'   3114  
2 A' 3514 3064   32 A'   3032  
3 A' 3461 3017   19 A'   2998  
4 A' 3321 2895   -53 A'   2948  
5 A' 1822 1588   -65 A'   1653  
6 A' 1712 1493   25 A'   1468  
7 A' 1584 1381   -36 A'   1417  
8 A' 1559 1359   -30 A'   1389  
9 A' 1416 1234   -59 A'   1293  
10 A' 1279 1116   -2 A'   1118  
11 A' 1106 964   -9 A'   973  
12 A' 973 848   -57 A'   905  
13 A' 617 538   -66 A'   604  
14 A' 243 212   -56 A'   268  
15 A" 3418 2981   21 A"   2960  
16 A" 1361 1187   -66 A"   1253  
17 A" 1131 986   -46 A"   1032  
18 A" 1117 974   -22 A"   996  
19 A" 999 871   -57 A"   928  
20 A" 585 510   -39 A"   549  
21 A" 124 109   -55 A"   164  
The calculated vibrational frequencies were scaled by 0.8719

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.