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

B2PLYP=FULL/6-31+G**

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' 3161 3006           
2 A' 3094 2942           
3 A' 3087 2936           
4 A' 3075 2924           
5 A' 1544 1469           
6 A' 1535 1460           
7 A' 1522 1448           
8 A' 1445 1374           
9 A' 1442 1372           
10 A' 1350 1284   -178 A"   1462  
11 A' 1154 1097           
12 A' 1064 1011           
13 A' 1028 978   -413 A'   1391  
14 A' 913 869           
15 A' 450 427   -874 A"   1301  
16 A' 270 257   -996 A"   1253  
17 A" 3161 3006           
18 A" 3144 2990   1880 A'   1110  
19 A" 3126 2973   1942 A'   1031  
20 A" 1530 1455   404 A'   1051  
21 A" 1332 1267   383 A'   884  
22 A" 1281 1219   329 A"   890  
23 A" 1204 1145           
24 A" 908 863   413 A'   450  
25 A" 776 738   468 A'   270  
26 A" 234 222   12 A"   210  
27 A" 125 119   -10 A"   129  
The calculated vibrational frequencies were scaled by 0.951

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.