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

CISD/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' 3176 2978           
2 A' 3128 2933           
3 A' 3110 2917           
4 A' 3090 2898           
5 A' 1614 1514           
6 A' 1597 1498           
7 A' 1587 1488           
8 A' 1515 1421           
9 A' 1493 1400           
10 A' 1412 1324   -138 A"   1462  
11 A' 1195 1121           
12 A' 1092 1024           
13 A' 1039 974   -417 A'   1391  
14 A' 937 878           
15 A' 452 424   -877 A"   1301  
16 A' 274 257   -996 A"   1253  
17 A" 3188 2990           
18 A" 3161 2965   1855 A'   1110  
19 A" 3141 2945   1914 A'   1031  
20 A" 1591 1492   441 A'   1051  
21 A" 1381 1295   411 A'   884  
22 A" 1328 1245   355 A"   890  
23 A" 1234 1157           
24 A" 950 891   441 A'   450  
25 A" 806 756   486 A'   270  
26 A" 237 222   12 A"   210  
27 A" 132 124   -5 A"   129  
The calculated vibrational frequencies were scaled by 0.9378

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.