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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-153.853817
Energy at 298.15K 
HF Energy-153.435063
Nuclear repulsion energy74.615128
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' 3757 3757        
2 A' 3246 3246        
3 A' 3066 3066        
4 A' 1590 1590        
5 A' 1540 1540        
6 A' 1478 1478        
7 A' 1268 1268        
8 A' 1095 1095        
9 A' 1026 1026        
10 A' 622 622        
11 A' 382 382        
12 A" 3359 3359        
13 A" 3112 3112        
14 A" 1327 1327        
15 A" 1207 1207        
16 A" 835 835        
17 A" 291 291        
18 A" 61i 61i        

Unscaled Zero Point Vibrational Energy (zpe) 14569.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14569.9 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 ROMP2/6-31G*
ABC
1.24289 0.32954 0.29023

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 -0.378 0.000
C2 0.000 0.543 0.000
C3 1.260 -0.246 0.000
H4 -1.920 0.157 0.000
H5 -0.039 1.190 0.887
H6 -0.039 1.190 -0.887
H7 1.647 -0.649 -0.926
H8 1.647 -0.649 0.926

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44072.37160.97292.09472.09472.91912.9191
C21.44071.48711.95831.09861.09862.23472.2347
C32.37161.48713.20572.13022.13021.08191.0819
H40.97291.95833.20572.32192.32193.77273.7727
H52.09471.09862.13022.32191.77483.08482.4955
H62.09471.09862.13022.32191.77482.49553.0848
H72.91912.23471.08193.77273.08482.49551.8529
H82.91912.23471.08193.77272.49553.08481.8529

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 108.183 O1 C2 H5 110.428
O1 C2 H6 110.428 C2 O1 H4 106.856
C2 C3 H7 120.060 C2 C3 H8 120.060
C3 C2 H5 110.030 C3 C2 H6 110.030
H5 C2 H6 107.748 H7 C3 H8 117.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability