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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-153.965122
Energy at 298.15K 
HF Energy-153.484845
Nuclear repulsion energy74.770897
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' 3891 3891        
2 A' 3209 3209        
3 A' 3043 3043        
4 A' 1544 1544        
5 A' 1517 1517        
6 A' 1464 1464        
7 A' 1268 1268        
8 A' 1087 1087        
9 A' 1026 1026        
10 A' 631 631        
11 A' 383 383        
12 A" 3326 3326        
13 A" 3091 3091        
14 A" 1320 1320        
15 A" 1197 1197        
16 A" 824 824        
17 A" 268 268        
18 A" 65i 65i        

Unscaled Zero Point Vibrational Energy (zpe) 14510.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14510.9 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
1.25220 0.32950 0.29085

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 -1.111 -0.365 0.000
C2 0.000 0.540 0.000
C3 1.260 -0.258 0.000
H4 -1.899 0.184 0.000
H5 -0.027 1.183 0.889
H6 -0.027 1.183 -0.889
H7 1.642 -0.661 -0.928
H8 1.642 -0.661 0.928

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43332.37340.96042.08962.08962.92112.9211
C21.43331.49071.93171.09821.09822.23622.2362
C32.37341.49073.18912.12642.12641.08221.0822
H40.96041.93173.18912.30082.30083.75723.7572
H52.08961.09822.12642.30081.77873.08082.4876
H62.08961.09822.12642.30081.77872.48763.0808
H72.92112.23621.08223.75723.08082.48761.8568
H82.92112.23621.08223.75722.48763.08081.8568

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 108.510 O1 C2 H5 110.569
O1 C2 H6 110.569 C2 O1 H4 105.913
C2 C3 H7 119.882 C2 C3 H8 119.882
C3 C2 H5 109.508 C3 C2 H6 109.508
H5 C2 H6 108.164 H7 C3 H8 118.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability