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

using model chemistry: ROMP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/3-21G
 hartrees
Energy at 0K-152.865496
Energy at 298.15K-152.870028
HF Energy-152.582782
Nuclear repulsion energy73.425491
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 ROMP2/3-21G
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' 3484 3484        
2 A' 3211 3211        
3 A' 3049 3049        
4 A' 1626 1626        
5 A' 1558 1558        
6 A' 1488 1488        
7 A' 1274 1274        
8 A' 1017 1017        
9 A' 952 952        
10 A' 633 633        
11 A' 360 360        
12 A" 3322 3322        
13 A" 3081 3081        
14 A" 1350 1350        
15 A" 1195 1195        
16 A" 860 860        
17 A" 292 292        
18 A" 24 24        

Unscaled Zero Point Vibrational Energy (zpe) 14387.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14387.4 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 ROMP2/3-21G
ABC
1.19032 0.32056 0.28046

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.121 -0.417 0.000
C2 0.000 0.564 0.000
C3 1.283 -0.219 0.000
H4 -1.959 0.118 0.000
H5 -0.041 1.209 0.888
H6 -0.041 1.209 -0.888
H7 1.653 -0.637 -0.927
H8 1.653 -0.637 0.927

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.48912.41220.99452.14432.14432.93312.9331
C21.48911.50302.00911.09861.09862.24372.2437
C32.41221.50303.25982.14022.14021.08221.0822
H40.99452.00913.25982.37872.37873.80523.8052
H52.14431.09862.14022.37871.77613.09392.5058
H62.14431.09862.14022.37871.77612.50583.0939
H72.93312.24371.08223.80523.09392.50581.8539
H82.93312.24371.08223.80522.50583.09391.8539

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 107.450 O1 C2 H5 111.028
O1 C2 H6 111.028 C2 O1 H4 106.276
C2 C3 H7 119.547 C2 C3 H8 119.547
C3 C2 H5 109.728 C3 C2 H6 109.728
H5 C2 H6 107.880 H7 C3 H8 117.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability