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

using model chemistry: ROMP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-311G*
 hartrees
Energy at 0K-153.920073
Energy at 298.15K 
HF Energy-153.470926
Nuclear repulsion energy74.785032
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 ROMP2/6-311G*
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' 3833 3833        
2 A' 3211 3211        
3 A' 3047 3047        
4 A' 1566 1566        
5 A' 1524 1524        
6 A' 1472 1472        
7 A' 1267 1267        
8 A' 1091 1091        
9 A' 1025 1025        
10 A' 631 631        
11 A' 381 381        
12 A" 3327 3327        
13 A" 3094 3094        
14 A" 1328 1328        
15 A" 1199 1199        
16 A" 827 827        
17 A" 284 284        
18 A" 85i 85i        

Unscaled Zero Point Vibrational Energy (zpe) 14510.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14510.3 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 ROMP2/6-311G*
ABC
1.25243 0.32991 0.29110

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.108 -0.368 0.000
C2 0.000 0.541 0.000
C3 1.259 -0.253 0.000
H4 -1.913 0.158 0.000
H5 -0.033 1.185 0.888
H6 -0.033 1.185 -0.888
H7 1.646 -0.655 -0.927
H8 1.646 -0.655 0.927

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43342.36990.96142.08752.08752.91992.9199
C21.43341.48861.95061.09781.09782.23552.2355
C32.36991.48863.19822.12782.12781.08161.0816
H40.96141.95063.19822.31872.31873.76603.7660
H52.08751.09782.12782.31871.77693.08192.4908
H62.08751.09782.12782.31871.77692.49083.0819
H72.91992.23551.08163.76603.08192.49081.8539
H82.91992.23551.08163.76602.49083.08191.8539

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 108.385 O1 C2 H5 110.417
O1 C2 H6 110.417 C2 O1 H4 107.433
C2 C3 H7 120.030 C2 C3 H8 120.030
C3 C2 H5 109.784 C3 C2 H6 109.784
H5 C2 H6 108.052 H7 C3 H8 117.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability