return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**
 hartrees
Energy at 0K-253.757440
Energy at 298.15K 
HF Energy-253.002310
Nuclear repulsion energy130.976358
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)/6-311G**
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 3870 3733        
2 A 3129 3019        
3 A 3105 2996        
4 A 3064 2956        
5 A 3018 2912        
6 A 1517 1463        
7 A 1513 1460        
8 A 1468 1416        
9 A 1435 1384        
10 A 1408 1359        
11 A 1289 1243        
12 A 1243 1199        
13 A 1150 1109        
14 A 1127 1087        
15 A 1079 1041        
16 A 911 879        
17 A 882 851        
18 A 525 506        
19 A 460 444        
20 A 326 315        
21 A 170 164        

Unscaled Zero Point Vibrational Energy (zpe) 16344.6 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 15767.7 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)/6-311G**
ABC
0.52098 0.18486 0.15325

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.689 0.582 0.283
C2 -0.718 0.564 -0.283
O3 1.440 -0.524 -0.187
F4 -1.346 -0.603 0.161
H5 1.206 1.490 -0.051
H6 0.633 0.597 1.383
H7 -1.306 1.424 0.060
H8 -0.691 0.530 -1.378
H9 0.915 -1.299 0.033

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51621.41762.35781.09651.10212.17702.15981.9107
C21.51622.41901.39812.14732.14531.09701.09592.4970
O31.41762.41902.80872.03202.09143.37662.65920.9615
F42.35781.39812.80873.30702.61702.02992.02022.3682
H51.09652.14732.03203.30701.78412.51602.50622.8047
H61.10212.14532.09142.61701.78412.48933.06312.3441
H72.17701.09703.37662.02992.51602.48931.80213.5136
H82.15981.09592.65922.02022.50623.06311.80212.8127
H91.91072.49700.96152.36822.80472.34413.51362.8127

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 107.933 C1 C2 H7 111.836
C1 C2 H8 110.521 C1 O3 H9 105.243
C2 C1 O3 111.034 C2 C1 H5 109.494
C2 C1 H6 109.018 O3 C1 H5 107.158
O3 C1 H6 111.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability