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

QCISD/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' 3194 3007           
2 A' 3119 2937           
3 A' 3105 2923           
4 A' 3101 2919           
5 A' 1586 1493           
6 A' 1568 1476           
7 A' 1553 1462           
8 A' 1491 1404           
9 A' 1473 1387           
10 A' 1377 1296   -166 A"   1462  
11 A' 1174 1105           
12 A' 1113 1048           
13 A' 1075 1012   -379 A'   1391  
14 A' 927 873           
15 A' 458 431   -870 A"   1301  
16 A' 273 257   -996 A"   1253  
17 A" 3186 3000           
18 A" 3167 2981   1871 A'   1110  
19 A" 3148 2963   1932 A'   1031  
20 A" 1560 1469   418 A'   1051  
21 A" 1355 1275   391 A'   884  
22 A" 1309 1232   342 A"   890  
23 A" 1236 1164           
24 A" 920 866   416 A'   450  
25 A" 782 736   466 A'   270  
26 A" 240 226   16 A"   210  
27 A" 136 128   -1 A"   129  
The calculated vibrational frequencies were scaled by 0.9414

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.