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

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-253.592249
Energy at 298.15K 
HF Energy-252.922540
Nuclear repulsion energy131.027332
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)=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 3726 3617        
2 A 3135 3044        
3 A 3115 3024        
4 A 3072 2982        
5 A 3026 2938        
6 A 1553 1507        
7 A 1546 1500        
8 A 1470 1427        
9 A 1439 1397        
10 A 1414 1372        
11 A 1283 1246        
12 A 1247 1210        
13 A 1160 1126        
14 A 1126 1093        
15 A 1079 1047        
16 A 922 895        
17 A 891 865        
18 A 531 515        
19 A 443 430        
20 A 328 318        
21 A 172 167        

Unscaled Zero Point Vibrational Energy (zpe) 16337.4 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 15858.8 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)=FULL/6-31G*
ABC
0.51019 0.18886 0.15490

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=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 0.577 -0.279
O3 1.422 -0.532 -0.189
F4 -1.325 -0.613 0.161
H5 1.223 1.487 -0.058
H6 0.639 0.612 1.382
H7 -1.318 1.424 0.076
H8 -0.701 0.558 -1.376
H9 0.882 -1.312 0.036

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51151.42172.34831.09741.10312.18122.16141.9285
C21.51152.41031.40672.15382.14481.09811.09682.4946
O31.42172.41032.77032.03362.09513.37682.66500.9747
F42.34831.40672.77033.30912.61752.03862.03012.3189
H51.09742.15382.03363.30911.78342.54492.51022.8216
H61.10312.14482.09512.61751.78342.48953.06692.3602
H72.18121.09813.37682.03862.54492.48951.79963.5112
H82.16141.09682.66502.03012.51023.06691.79962.8280
H91.92852.49460.97472.31892.82162.36023.51122.8280

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 107.109 C1 C2 H7 112.437
C1 C2 H8 110.920 C1 O3 H9 105.652
C2 C1 O3 110.486 C2 C1 H5 110.287
C2 C1 H6 109.240 O3 C1 H5 106.960
O3 C1 H6 111.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability