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

MP2/6-311G**

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' 3173 3015           
2 A' 3097 2942           
3 A' 3084 2930           
4 A' 3075 2922           
5 A' 1547 1470           
6 A' 1530 1454           
7 A' 1514 1439           
8 A' 1467 1394           
9 A' 1434 1362           
10 A' 1353 1285   -177 A"   1462  
11 A' 1163 1105           
12 A' 1106 1051           
13 A' 1070 1016   -375 A'   1391  
14 A' 919 873           
15 A' 458 435   -866 A"   1301  
16 A' 268 254   -999 A"   1253  
17 A" 3169 3011           
18 A" 3150 2994   1884 A'   1110  
19 A" 3134 2978   1947 A'   1031  
20 A" 1523 1447   396 A'   1051  
21 A" 1340 1274   390 A'   884  
22 A" 1298 1233   343 A"   890  
23 A" 1219 1158           
24 A" 911 866   416 A'   450  
25 A" 784 745   475 A'   270  
26 A" 237 226   16 A"   210  
27 A" 132 125   -4 A"   129  
The calculated vibrational frequencies were scaled by 0.9502

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.