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: ROMP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-153.897805
Energy at 298.15K 
HF Energy-153.448735
Nuclear repulsion energy74.788877
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 ROMP2/6-31G**
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' 3878 3878        
2 A' 3269 3269        
3 A' 3087 3087        
4 A' 1586 1586        
5 A' 1545 1545        
6 A' 1475 1475        
7 A' 1259 1259        
8 A' 1094 1094        
9 A' 1029 1029        
10 A' 622 622        
11 A' 382 382        
12 A" 3389 3389        
13 A" 3136 3136        
14 A" 1326 1326        
15 A" 1207 1207        
16 A" 832 832        
17 A" 282 282        
18 A" 43i 43i        

Unscaled Zero Point Vibrational Energy (zpe) 14676.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14676.7 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 ROMP2/6-31G**
ABC
1.25063 0.33033 0.29101

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.107 -0.375 0.000
C2 0.000 0.542 0.000
C3 1.260 -0.247 0.000
H4 -1.912 0.158 0.000
H5 -0.036 1.187 0.884
H6 -0.036 1.187 -0.884
H7 1.642 -0.650 -0.923
H8 1.642 -0.650 0.923

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43762.37040.96512.09032.09032.91352.9135
C21.43761.48621.95031.09491.09492.22952.2295
C32.37041.48623.19742.12512.12511.07781.0778
H40.96511.95033.19742.31542.31543.76013.7601
H52.09031.09492.12512.31541.76723.07542.4888
H62.09031.09492.12512.31541.76722.48883.0754
H72.91352.22951.07783.76013.07542.48881.8469
H82.91352.22951.07783.76012.48883.07541.8469

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 108.321 O1 C2 H5 110.535
O1 C2 H6 110.535 C2 O1 H4 106.876
C2 C3 H7 119.960 C2 C3 H8 119.960
C3 C2 H5 109.916 C3 C2 H6 109.916
H5 C2 H6 107.620 H7 C3 H8 117.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability