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All results from a given calculation for CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: ROMP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/STO-3G
 hartrees
Energy at 0K-151.611504
Energy at 298.15K-151.616200
HF Energy-151.481732
Nuclear repulsion energy72.944179
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 ROMP2/STO-3G
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' 3860 3860        
2 A' 3466 3466        
3 A' 3327 3327        
4 A' 1730 1730        
5 A' 1682 1682        
6 A' 1626 1626        
7 A' 1403 1403        
8 A' 1194 1194        
9 A' 1106 1106        
10 A' 674 674        
11 A' 390 390        
12 A" 3637 3637        
13 A" 3434 3434        
14 A" 1406 1406        
15 A" 1240 1240        
16 A" 872 872        
17 A" 343 343        
18 A" 141 141        

Unscaled Zero Point Vibrational Energy (zpe) 15765.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15765.0 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 ROMP2/STO-3G
ABC
1.17976 0.31588 0.27678

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.135 -0.381 0.000
C2 0.000 0.555 0.000
C3 1.305 -0.250 0.000
H4 -1.920 0.267 0.000
H5 -0.028 1.218 0.898
H6 -0.028 1.218 -0.898
H7 1.613 -0.741 -0.932
H8 1.613 -0.741 0.932

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.47182.44421.01762.14222.14222.92452.9245
C21.47181.53401.94131.11621.11622.26962.2696
C32.44421.53403.26632.17742.17741.09721.0972
H41.01761.94133.26632.29942.29943.79033.7903
H52.14221.11622.17742.29941.79533.14322.5561
H62.14221.11622.17742.29941.79532.55613.1432
H72.92452.26961.09723.79033.14322.55611.8640
H82.92452.26961.09723.79032.55613.14321.8640

picture of 2-hydroxy ethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 108.794 O1 C2 H5 110.990
O1 C2 H6 110.990 C2 O1 H4 100.906
C2 C3 H7 118.267 C2 C3 H8 118.267
C3 C2 H5 109.485 C3 C2 H6 109.485
H5 C2 H6 107.071 H7 C3 H8 116.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability