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

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-253.786703
Energy at 298.15K 
HF Energy-253.030161
Nuclear repulsion energy130.517708
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)/TZVP
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 3836 3692        
2 A 3142 3024        
3 A 3122 3005        
4 A 3076 2961        
5 A 3036 2923        
6 A 1519 1462        
7 A 1510 1453        
8 A 1466 1411        
9 A 1431 1377        
10 A 1408 1356        
11 A 1289 1240        
12 A 1236 1189        
13 A 1146 1103        
14 A 1114 1072        
15 A 1066 1026        
16 A 904 870        
17 A 872 840        
18 A 518 498        
19 A 424 408        
20 A 319 307        
21 A 152 147        

Unscaled Zero Point Vibrational Energy (zpe) 16292.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15681.1 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)/TZVP
ABC
0.52717 0.18049 0.15079

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.683 0.577 0.286
C2 -0.717 0.559 -0.285
O3 1.464 -0.512 -0.188
F4 -1.368 -0.601 0.158
H5 1.187 1.491 -0.036
H6 0.626 0.580 1.382
H7 -1.297 1.420 0.056
H8 -0.693 0.521 -1.376
H9 0.982 -1.314 0.049

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.51251.42142.36891.09281.09772.16512.15901.9289
C21.51252.43161.40152.13512.14081.09341.09242.5507
O31.42142.43162.85422.02812.08863.37922.67040.9647
F42.36891.40152.85423.30832.62092.02522.01702.4585
H51.09282.13512.02813.30831.77732.48752.50442.8139
H61.09772.14082.08862.62091.77732.48283.05822.3436
H72.16511.09343.37922.02522.48752.48281.79583.5601
H82.15901.09242.67042.01702.50443.05821.79582.8645
H91.92892.55070.96472.45852.81392.34363.56012.8645

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 108.707 C1 C2 H7 111.361
C1 C2 H8 110.926 C1 O3 H9 106.305
C2 C1 O3 111.912 C2 C1 H5 109.008
C2 C1 H6 109.173 O3 C1 H5 106.815
O3 C1 H6 111.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability