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

using model chemistry: ROMP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-153.984213
Energy at 298.15K 
HF Energy-153.458179
Nuclear repulsion energy74.890858
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(2df,p)
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' 3869 3869        
2 A' 3242 3242        
3 A' 3064 3064        
4 A' 1554 1554        
5 A' 1507 1507        
6 A' 1457 1457        
7 A' 1256 1256        
8 A' 1086 1086        
9 A' 1026 1026        
10 A' 606 606        
11 A' 376 376        
12 A" 3362 3362        
13 A" 3111 3111        
14 A" 1309 1309        
15 A" 1192 1192        
16 A" 816 816        
17 A" 281 281        
18 A" 104i 104i        

Unscaled Zero Point Vibrational Energy (zpe) 14504.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14504.9 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(2df,p)
ABC
1.25872 0.33051 0.29174

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.109 -0.365 0.000
C2 0.000 0.538 0.000
C3 1.255 -0.261 0.000
H4 -1.903 0.177 0.000
H5 -0.030 1.185 0.885
H6 -0.030 1.185 -0.885
H7 1.653 -0.646 -0.926
H8 1.653 -0.646 0.926

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43002.36630.96112.08532.08532.92722.9272
C21.43001.48761.93731.09651.09652.23482.2348
C32.36631.48763.18842.12692.12691.07931.0793
H40.96111.93733.18842.30422.30423.76643.7664
H52.08531.09652.12692.30421.77013.07682.4876
H62.08531.09652.12692.30421.77012.48763.0768
H72.92722.23481.07933.76643.07682.48761.8519
H82.92722.23481.07933.76642.48763.07681.8519

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 108.376 O1 C2 H5 110.556
O1 C2 H6 110.556 C2 O1 H4 106.580
C2 C3 H7 120.223 C2 C3 H8 120.223
C3 C2 H5 109.857 C3 C2 H6 109.857
H5 C2 H6 107.637 H7 C3 H8 118.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability