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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-253.624130
Energy at 298.15K 
HF Energy-252.936250
Nuclear repulsion energy131.197371
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(T)/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 3865 3666        
2 A 3177 3013        
3 A 3155 2993        
4 A 3110 2949        
5 A 3066 2908        
6 A 1559 1478        
7 A 1551 1472        
8 A 1475 1399        
9 A 1443 1368        
10 A 1416 1343        
11 A 1287 1221        
12 A 1248 1183        
13 A 1162 1102        
14 A 1126 1068        
15 A 1079 1024        
16 A 922 874        
17 A 891 845        
18 A 530 503        
19 A 446 423        
20 A 325 308        
21 A 171 162        

Unscaled Zero Point Vibrational Energy (zpe) 16500.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 15651.1 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(T)/6-31G**
ABC
0.51054 0.18937 0.15502

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.690 0.592 0.278
C2 -0.717 0.578 -0.277
O3 1.419 -0.535 -0.188
F4 -1.324 -0.614 0.160
H5 1.220 1.483 -0.066
H6 0.645 0.620 1.374
H7 -1.313 1.420 0.083
H8 -0.705 0.565 -1.368
H9 0.878 -1.303 0.037

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51271.42082.35011.09201.09752.17612.15801.9193
C21.51272.41051.40622.14852.14061.09271.09172.4862
O31.42082.41052.76602.03172.09113.37052.66790.9658
F42.35011.40622.76603.30402.62142.03552.02652.3106
H51.09202.14852.03173.30401.77422.53762.49902.8088
H61.09752.14062.09112.62141.77422.47783.05712.3534
H72.17611.09273.37052.03552.53762.47781.79063.4955
H82.15801.09172.66792.02652.49903.05711.79062.8237
H91.91932.48620.96582.31062.80882.35343.49552.8237

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 107.188 C1 C2 H7 112.277
C1 C2 H8 110.878 C1 O3 H9 105.479
C2 C1 O3 110.478 C2 C1 H5 110.102
C2 C1 H6 109.148 O3 C1 H5 107.186
O3 C1 H6 111.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability