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

CCD/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' 3112 2976           
2 A' 3062 2929           
3 A' 3043 2910           
4 A' 3036 2904           
5 A' 1609 1539           
6 A' 1586 1517           
7 A' 1576 1507           
8 A' 1490 1425           
9 A' 1472 1408           
10 A' 1385 1325   -137 A"   1462  
11 A' 1160 1110           
12 A' 1090 1042           
13 A' 1018 974   -417 A'   1391  
14 A' 904 864           
15 A' 440 421   -880 A"   1301  
16 A' 261 250   -1003 A"   1253  
17 A" 3115 2979           
18 A" 3089 2955   1845 A'   1110  
19 A" 3074 2940   1909 A'   1031  
20 A" 1585 1516   465 A'   1051  
21 A" 1374 1314   430 A'   884  
22 A" 1316 1259   369 A"   890  
23 A" 1231 1177           
24 A" 945 904   454 A'   450  
25 A" 794 759   489 A'   270  
26 A" 241 230   20 A"   210  
27 A" 140 134   5 A"   129  
The calculated vibrational frequencies were scaled by 0.9565

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.