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 CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: ROMP2/TZVP

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/TZVP
 hartrees
Energy at 0K-153.981530
Energy at 298.15K 
HF Energy-153.499615
Nuclear repulsion energy74.766993
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/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' 3849 3849        
2 A' 3228 3228        
3 A' 3065 3065        
4 A' 1545 1545        
5 A' 1524 1524        
6 A' 1465 1465        
7 A' 1254 1254        
8 A' 1077 1077        
9 A' 1003 1003        
10 A' 644 644        
11 A' 395 395        
12 A" 3347 3347        
13 A" 3114 3114        
14 A" 1322 1322        
15 A" 1204 1204        
16 A" 833 833        
17 A" 259 259        
18 A" 73i 73i        

Unscaled Zero Point Vibrational Energy (zpe) 14528.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14528.1 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 ROMP2/TZVP
ABC
1.26226 0.32841 0.29036

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.111 -0.379 0.000
C2 0.000 0.538 0.000
C3 1.260 -0.243 0.000
H4 -1.911 0.158 0.000
H5 -0.040 1.177 0.887
H6 -0.040 1.177 -0.887
H7 1.660 -0.624 -0.926
H8 1.660 -0.624 0.926

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44072.37520.96402.08662.08662.93252.9325
C21.44071.48271.94871.09391.09392.22812.2281
C32.37521.48273.19692.12022.12021.07831.0783
H40.96401.94873.19692.30752.30753.77193.7719
H52.08661.09392.12022.30751.77403.06962.4772
H62.08661.09392.12022.30751.77402.47723.0696
H72.93252.22811.07833.77193.06962.47721.8523
H82.93252.22811.07833.77192.47723.06961.8523

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 108.668 O1 C2 H5 110.072
O1 C2 H6 110.072 C2 O1 H4 106.585
C2 C3 H7 120.090 C2 C3 H8 120.090
C3 C2 H5 109.829 C3 C2 H6 109.829
H5 C2 H6 108.363 H7 C3 H8 118.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability