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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-154.003883
Energy at 298.15K 
HF Energy-153.470947
Nuclear repulsion energy73.990438
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 CCSD(T)=FULL/aug-cc-pVDZ
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' 3792 3683        
2 A' 3152 3061        
3 A' 3006 2920        
4 A' 1504 1461        
5 A' 1473 1430        
6 A' 1411 1370        
7 A' 1230 1195        
8 A' 1059 1028        
9 A' 967 939        
10 A' 601 583        
11 A' 378 368        
12 A" 3265 3171        
13 A" 3051 2963        
14 A" 1272 1236        
15 A" 1155 1121        
16 A" 798 775        
17 A" 248 241        
18 A" 89i 86i        

Unscaled Zero Point Vibrational Energy (zpe) 14136.1 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 13729.0 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
1.22946 0.32242 0.28485

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.120 -0.381 0.000
C2 0.000 0.547 0.000
C3 1.270 -0.252 0.000
H4 -1.932 0.146 0.000
H5 -0.047 1.192 0.899
H6 -0.047 1.192 -0.899
H7 1.686 -0.628 -0.939
H8 1.686 -0.628 0.939

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.45442.39330.96762.10522.10522.96942.9694
C21.45441.49991.97351.10741.10742.25912.2591
C32.39331.49993.22642.15062.15061.09401.0940
H40.96761.97353.22642.33592.33593.81723.8172
H52.10521.10742.15062.33591.79843.11322.5127
H62.10521.10742.15062.33591.79842.51273.1132
H72.96942.25911.09403.81723.11322.51271.8785
H82.96942.25911.09403.81722.51273.11321.8785

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 108.206 O1 C2 H5 109.785
O1 C2 H6 109.785 C2 O1 H4 107.435
C2 C3 H7 120.335 C2 C3 H8 120.335
C3 C2 H5 110.237 C3 C2 H6 110.237
H5 C2 H6 108.586 H7 C3 H8 118.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability