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All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-178.850451
Energy at 298.15K-178.856056
HF Energy-178.152705
Nuclear repulsion energy79.553406
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3137 2983 23.79      
2 A' 3088 2937 30.00      
3 A' 3074 2923 11.22      
4 A' 1561 1485 0.81      
5 A' 1532 1457 1.64      
6 A' 1461 1390 25.45      
7 A' 1426 1356 1.02      
8 A' 1155 1098 34.20      
9 A' 1108 1053 72.88      
10 A' 913 868 15.90      
11 A' 420 400 6.18      
12 A" 3149 2995 33.79      
13 A" 3117 2964 11.56      
14 A" 1516 1442 5.08      
15 A" 1330 1264 0.38      
16 A" 1218 1158 4.42      
17 A" 822 782 0.46      
18 A" 248 236 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 15136.3 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 14394.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pVTZ
ABC
1.22123 0.31594 0.27707

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ An error occurred on the server when processing the URL. Please contact the system administrator.

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