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Compare vibrational frequencies in CCCBDB for CH2CHCH2F (Allyl Fluoride)

M06-2X/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' 3620 3620   506 A'   3114  
2 A' 3522 3522   490 A'   3032  
3 A' 3465 3465   467 A'   2998  
4 A' 3306 3306   358 A'   2948  
5 A' 1917 1917   264 A'   1653  
6 A' 1677 1677   209 A'   1468  
7 A' 1562 1562   145 A'   1417  
8 A' 1532 1532   143 A'   1389  
9 A' 1407 1407   114 A'   1293  
10 A' 1277 1277   159 A'   1118  
11 A' 1097 1097   124 A'   973  
12 A' 971 971   66 A'   905  
13 A' 615 615   11 A'   604  
14 A' 240 240   -28 A'   268  
15 A" 3394 3394   434 A"   2960  
16 A" 1339 1339   86 A"   1253  
17 A" 1132 1132   100 A"   1032  
18 A" 1102 1102   106 A"   996  
19 A" 1048 1048   120 A"   928  
20 A" 594 594   45 A"   549  
21 A" 133 133   -31 A"   164  
The calculated vibrational frequencies were scaled by 1

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.