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

using model chemistry: ROMP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31+G**
 hartrees
Energy at 0K-153.912823
Energy at 298.15K 
HF Energy-153.455998
Nuclear repulsion energy74.634170
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 ROMP2/6-31+G**
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' 3859 3859        
2 A' 3264 3264        
3 A' 3100 3100        
4 A' 1572 1572        
5 A' 1534 1534        
6 A' 1452 1452        
7 A' 1236 1236        
8 A' 1083 1083        
9 A' 998 998        
10 A' 631 631        
11 A' 388 388        
12 A" 3385 3385        
13 A" 3155 3155        
14 A" 1317 1317        
15 A" 1198 1198        
16 A" 831 831        
17 A" 235 235        
18 A" 57i 57i        

Unscaled Zero Point Vibrational Energy (zpe) 14588.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14588.8 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 ROMP2/6-31+G**
ABC
1.24623 0.32892 0.28990

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.107 -0.386 0.000
C2 0.000 0.546 0.000
C3 1.261 -0.238 0.000
H4 -1.927 0.125 0.000
H5 -0.051 1.182 0.887
H6 -0.051 1.182 -0.887
H7 1.658 -0.624 -0.926
H8 1.658 -0.624 0.926

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44682.37220.96692.08842.08842.92522.9252
C21.44681.48511.97261.09321.09322.23022.2302
C32.37221.48513.20892.12792.12791.07831.0783
H40.96691.97263.20892.32902.32903.77783.7778
H52.08841.09322.12792.32901.77493.07742.4869
H62.08841.09322.12792.32901.77492.48693.0774
H72.92522.23021.07833.77783.07742.48691.8512
H82.92522.23021.07833.77782.48693.07741.8512

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 108.010 O1 C2 H5 109.826
O1 C2 H6 109.826 C2 O1 H4 107.965
C2 C3 H7 120.090 C2 C3 H8 120.090
C3 C2 H5 110.317 C3 C2 H6 110.317
H5 C2 H6 108.541 H7 C3 H8 118.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability