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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-253.729458
Energy at 298.15K 
HF Energy-252.969255
Nuclear repulsion energy129.413157
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 MP4/6-31G*
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 3731 3645        
2 A 3142 3069        
3 A 3123 3051        
4 A 3076 3005        
5 A 3031 2961        
6 A 1553 1517        
7 A 1546 1510        
8 A 1466 1432        
9 A 1436 1403        
10 A 1411 1378        
11 A 1278 1249        
12 A 1244 1215        
13 A 1158 1131        
14 A 1120 1094        
15 A 1070 1045        
16 A 919 898        
17 A 887 866        
18 A 529 517        
19 A 446 436        
20 A 327 319        
21 A 172 168        

Unscaled Zero Point Vibrational Energy (zpe) 16331.6 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 15954.3 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/aug-cc-pVDZ
ABC
0.51182 0.17934 0.14910

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.688 0.583 0.290
C2 -0.717 0.575 -0.287
O3 1.465 -0.521 -0.192
F4 -1.372 -0.612 0.159
H5 1.210 1.500 -0.037
H6 0.635 0.582 1.397
H7 -1.313 1.434 0.071
H8 -0.704 0.537 -1.390
H9 0.980 -1.326 0.047

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51951.43322.38501.10461.10852.18582.18201.9469
C21.51952.44381.42662.15222.16001.10461.10342.5710
O31.43322.44382.85952.04312.10463.40692.69370.9694
F42.38501.42662.85953.34102.64292.04812.04032.4612
H51.10462.15222.04313.34101.79762.52612.53362.8371
H61.10852.16002.10462.64291.79762.50633.09212.3629
H72.18581.10463.40692.04812.52612.50631.81893.5889
H82.18201.10342.69372.04032.53363.09211.81892.8935
H91.94692.57100.96942.46122.83712.36293.58892.8935

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 108.062 C1 C2 H7 111.839
C1 C2 H8 111.607 C1 O3 H9 106.656
C2 C1 O3 111.683 C2 C1 H5 109.183
C2 C1 H6 109.562 O3 C1 H5 106.520
O3 C1 H6 111.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability