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

B3PW91/6-31+G**

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' 3136 3010           
2 A' 3062 2940           
3 A' 3052 2930           
4 A' 3047 2925           
5 A' 1516 1456           
6 A' 1507 1447           
7 A' 1495 1436           
8 A' 1423 1366           
9 A' 1417 1360           
10 A' 1328 1275   -187 A"   1462  
11 A' 1140 1095           
12 A' 1063 1021           
13 A' 1040 998   -393 A'   1391  
14 A' 905 869           
15 A' 448 430   -871 A"   1301  
16 A' 266 255   -998 A"   1253  
17 A" 3129 3004           
18 A" 3111 2987   1877 A'   1110  
19 A" 3092 2969   1938 A'   1031  
20 A" 1503 1443   392 A'   1051  
21 A" 1314 1261   377 A'   884  
22 A" 1265 1215   325 A"   890  
23 A" 1185 1138           
24 A" 894 859   409 A'   450  
25 A" 764 734   464 A'   270  
26 A" 233 223   13 A"   210  
27 A" 123 118   -11 A"   129  
The calculated vibrational frequencies were scaled by 0.9601

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.