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

using model chemistry: MP4=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-253.593290
Energy at 298.15K 
HF Energy-252.922394
Nuclear repulsion energy130.968530
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/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 3732 3589        
2 A 3142 3021        
3 A 3123 3003        
4 A 3076 2958        
5 A 3031 2915        
6 A 1553 1494        
7 A 1547 1487        
8 A 1467 1411        
9 A 1438 1382        
10 A 1412 1358        
11 A 1281 1232        
12 A 1246 1198        
13 A 1159 1115        
14 A 1122 1079        
15 A 1072 1031        
16 A 921 885        
17 A 888 854        
18 A 530 509        
19 A 446 429        
20 A 328 315        
21 A 172 166        

Unscaled Zero Point Vibrational Energy (zpe) 16342.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15715.3 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=FULL/6-31G*
ABC
0.50909 0.18886 0.15479

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.688 0.591 0.280
C2 -0.716 0.579 -0.279
O3 1.421 -0.534 -0.189
F4 -1.326 -0.613 0.160
H5 1.226 1.486 -0.057
H6 0.640 0.612 1.382
H7 -1.317 1.425 0.077
H8 -0.700 0.560 -1.376
H9 0.877 -1.311 0.035

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51131.42242.34991.09711.10312.18182.16141.9270
C21.51132.41081.40972.15432.14441.09811.09682.4912
O31.42242.41082.77032.03372.09553.37782.66560.9745
F42.34991.40972.77033.31142.61862.04062.03182.3142
H51.09712.15432.03373.31141.78322.54742.51102.8200
H61.10312.14442.09552.61861.78322.48953.06672.3593
H72.18181.09813.37782.04062.54742.48951.80003.5079
H82.16141.09682.66562.03182.51103.06671.80002.8246
H91.92702.49120.97452.31422.82002.35933.50792.8246

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 107.073 C1 C2 H7 112.506
C1 C2 H8 110.935 C1 O3 H9 105.492
C2 C1 O3 110.487 C2 C1 H5 110.348
C2 C1 H6 109.220 O3 C1 H5 106.936
O3 C1 H6 111.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability