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

CCD/6-31G*

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' 3163 2994           
2 A' 3090 2925           
3 A' 3079 2914           
4 A' 3075 2910           
5 A' 1582 1498           
6 A' 1564 1480           
7 A' 1550 1467           
8 A' 1489 1410           
9 A' 1472 1394           
10 A' 1375 1301   -161 A"   1462  
11 A' 1176 1114           
12 A' 1124 1064           
13 A' 1082 1024   -367 A'   1391  
14 A' 930 880           
15 A' 460 435   -866 A"   1301  
16 A' 275 261   -992 A"   1253  
17 A" 3156 2987           
18 A" 3137 2969   1859 A'   1110  
19 A" 3119 2953   1922 A'   1031  
20 A" 1555 1472   421 A'   1051  
21 A" 1352 1279   395 A'   884  
22 A" 1307 1237   347 A"   890  
23 A" 1236 1169           
24 A" 922 873   423 A'   450  
25 A" 783 742   472 A'   270  
26 A" 238 226   16 A"   210  
27 A" 137 130   1 A"   129  
The calculated vibrational frequencies were scaled by 0.9465

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.