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All results from a given calculation for CH2FCH2OH (2-fluoroethanol)

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-253.988218
Energy at 298.15K 
HF Energy-253.032119
Nuclear repulsion energy131.392948
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 MP4=FULL/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 3841 3699        
2 A 3129 3012        
3 A 3111 2996        
4 A 3081 2966        
5 A 3039 2926        
6 A 1521 1464        
7 A 1513 1457        
8 A 1448 1394        
9 A 1419 1366        
10 A 1399 1347        
11 A 1287 1240        
12 A 1238 1192        
13 A 1145 1102        
14 A 1125 1083        
15 A 1066 1027        
16 A 909 875        
17 A 876 844        
18 A 521 501        
19 A 396 381        
20 A 319 307        
21 A 160 154        

Unscaled Zero Point Vibrational Energy (zpe) 16270.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 15666.9 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 MP4=FULL/cc-pVTZ
ABC
0.52756 0.18495 0.15363

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.680 0.579 0.283
C2 -0.713 0.560 -0.282
O3 1.444 -0.516 -0.186
F4 -1.348 -0.602 0.158
H5 1.186 1.483 -0.045
H6 0.625 0.591 1.373
H7 -1.293 1.414 0.061
H8 -0.688 0.530 -1.368
H9 0.950 -1.308 0.042

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.50271.41492.34961.08741.09212.15382.14421.9212
C21.50272.41241.39502.12472.12821.08791.08692.5220
O31.41492.41242.81482.02062.08043.35832.65260.9617
F42.34961.39502.81483.28792.60602.01912.01092.4070
H51.08742.12472.02063.28791.76742.48212.48412.8030
H61.09212.12822.08042.60601.76742.46543.03992.3418
H72.15381.08793.35832.01912.48212.46541.78583.5275
H82.14421.08692.65262.01092.48413.03991.78582.8373
H91.92122.52200.96172.40702.80302.34183.52752.8373

picture of 2-fluoroethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 108.300 C1 C2 H7 111.477
C1 C2 H8 110.756 C1 O3 H9 106.314
C2 C1 O3 111.516 C2 C1 H5 109.183
C2 C1 H6 109.177 O3 C1 H5 106.981
O3 C1 H6 111.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability