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

MP3=FULL/6-31G(2df,p)

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' 3212 3212           
2 A' 3136 3136           
3 A' 3123 3123           
4 A' 3109 3109           
5 A' 1572 1572           
6 A' 1558 1558           
7 A' 1543 1543           
8 A' 1488 1488           
9 A' 1458 1458           
10 A' 1372 1372   -90 A"   1462  
11 A' 1176 1176           
12 A' 1150 1150           
13 A' 1084 1084   -307 A'   1391  
14 A' 930 930           
15 A' 463 463   -838 A"   1301  
16 A' 272 272   -981 A"   1253  
17 A" 3206 3206           
18 A" 3184 3184   2074 A'   1110  
19 A" 3155 3155   2124 A'   1031  
20 A" 1553 1553   502 A'   1051  
21 A" 1367 1367   483 A'   884  
22 A" 1319 1319   429 A"   890  
23 A" 1234 1234           
24 A" 920 920   470 A'   450  
25 A" 781 781   511 A'   270  
26 A" 241 241   31 A"   210  
27 A" 142 142   13 A"   129  
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.