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

mPW1PW91/6-311G**

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' 3137 3001           
2 A' 3065 2932           
3 A' 3053 2921           
4 A' 3047 2915           
5 A' 1523 1457           
6 A' 1510 1445           
7 A' 1497 1432           
8 A' 1441 1378           
9 A' 1418 1357           
10 A' 1338 1280   -182 A"   1462  
11 A' 1150 1101           
12 A' 1086 1039           
13 A' 1056 1011   -380 A'   1391  
14 A' 910 871           
15 A' 454 434   -867 A"   1301  
16 A' 265 253   -1000 A"   1253  
17 A" 3129 2993           
18 A" 3108 2973   1863 A'   1110  
19 A" 3087 2954   1923 A'   1031  
20 A" 1504 1438   387 A'   1051  
21 A" 1323 1265   381 A'   884  
22 A" 1276 1221   331 A"   890  
23 A" 1197 1145           
24 A" 899 860   410 A'   450  
25 A" 773 740   470 A'   270  
26 A" 233 223   13 A"   210  
27 A" 125 120   -9 A"   129  
The calculated vibrational frequencies were scaled by 0.9567

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.