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

QCISD/3-21G

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' 3098 3003           
2 A' 3050 2956           
3 A' 3030 2936           
4 A' 3024 2931           
5 A' 1604 1555           
6 A' 1582 1533           
7 A' 1572 1523           
8 A' 1485 1439           
9 A' 1466 1421           
10 A' 1380 1337   -125 A"   1462  
11 A' 1155 1119           
12 A' 1072 1039           
13 A' 1009 978   -413 A'   1391  
14 A' 898 870           
15 A' 437 424   -877 A"   1301  
16 A' 259 251   -1002 A"   1253  
17 A" 3103 3007           
18 A" 3075 2981   1871 A'   1110  
19 A" 3060 2966   1935 A'   1031  
20 A" 1581 1532   481 A'   1051  
21 A" 1369 1327   443 A'   884  
22 A" 1311 1271   381 A"   890  
23 A" 1226 1188           
24 A" 942 913   463 A'   450  
25 A" 792 768   498 A'   270  
26 A" 240 233   23 A"   210  
27 A" 140 135   6 A"   129  
The calculated vibrational frequencies were scaled by 0.9692

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.