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

B2PLYP=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' 3156 3156           
2 A' 3080 3080           
3 A' 3071 3071           
4 A' 3051 3051           
5 A' 1546 1546           
6 A' 1530 1530           
7 A' 1515 1515           
8 A' 1455 1455           
9 A' 1431 1431           
10 A' 1348 1348   -114 A"   1462  
11 A' 1152 1152           
12 A' 1101 1101           
13 A' 1057 1057   -334 A'   1391  
14 A' 912 912           
15 A' 454 454   -847 A"   1301  
16 A' 266 266   -987 A"   1253  
17 A" 3148 3148           
18 A" 3123 3123   2013 A'   1110  
19 A" 3094 3094   2063 A'   1031  
20 A" 1525 1525   474 A'   1051  
21 A" 1335 1335   451 A'   884  
22 A" 1290 1290   400 A"   890  
23 A" 1215 1215           
24 A" 904 904   454 A'   450  
25 A" 772 772   502 A'   270  
26 A" 238 238   28 A"   210  
27 A" 133 133   4 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.