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

MP3=FULL/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' 3134 3134           
2 A' 3074 3074           
3 A' 3064 3064           
4 A' 3048 3048           
5 A' 1590 1590           
6 A' 1573 1573           
7 A' 1564 1564           
8 A' 1490 1490           
9 A' 1468 1468           
10 A' 1386 1386   -76 A"   1462  
11 A' 1174 1174           
12 A' 1076 1076           
13 A' 1030 1030   -361 A'   1391  
14 A' 921 921           
15 A' 445 445   -856 A"   1301  
16 A' 270 270   -983 A"   1253  
17 A" 3136 3136           
18 A" 3116 3116   2006 A'   1110  
19 A" 3096 3096   2065 A'   1031  
20 A" 1568 1568   517 A'   1051  
21 A" 1357 1357   473 A'   884  
22 A" 1306 1306   416 A"   890  
23 A" 1213 1213           
24 A" 934 934   484 A'   450  
25 A" 792 792   522 A'   270  
26 A" 235 235   25 A"   210  
27 A" 131 131   2 A"   129  
The calculated vibrational frequencies were scaled by 1

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.