return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-153.896174
Energy at 298.15K 
HF Energy-153.438933
Nuclear repulsion energy74.399075
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 MP4/6-31G*
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' 3721 3553        
2 A' 3195 3051        
3 A' 3012 2876        
4 A' 1571 1500        
5 A' 1522 1453        
6 A' 1465 1399        
7 A' 1263 1206        
8 A' 1083 1034        
9 A' 1012 966        
10 A' 618 590        
11 A' 377 360        
12 A" 3302 3153        
13 A" 3050 2912        
14 A" 1309 1250        
15 A" 1194 1140        
16 A" 824 787        
17 A" 278 266        
18 A" 75i 72i        

Unscaled Zero Point Vibrational Energy (zpe) 14360.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13711.1 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 MP4/6-31G*
ABC
1.23677 0.32742 0.28850

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.112 -0.377 0.000
C2 0.000 0.544 0.000
C3 1.265 -0.248 0.000
H4 -1.923 0.162 0.000
H5 -0.038 1.194 0.891
H6 -0.038 1.194 -0.891
H7 1.652 -0.655 -0.930
H8 1.652 -0.655 0.930

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44352.37950.97412.10082.10082.92872.9287
C21.44351.49211.96071.10301.10302.24272.2427
C32.37951.49213.21382.13702.13701.08631.0863
H40.97411.96073.21382.32662.32663.78293.7829
H52.10081.10302.13702.32661.78153.09582.5042
H62.10081.10302.13702.32661.78152.50423.0958
H72.92872.24271.08633.78293.09582.50421.8597
H82.92872.24271.08633.78292.50423.09581.8597

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 108.294 O1 C2 H5 110.457
O1 C2 H6 110.457 C2 O1 H4 106.773
C2 C3 H7 120.056 C2 C3 H8 120.056
C3 C2 H5 109.961 C3 C2 H6 109.961
H5 C2 H6 107.713 H7 C3 H8 117.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability