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

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-154.082558
Energy at 298.15K 
HF Energy-153.503744
Nuclear repulsion energy74.583853
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/TZVP
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' 3829 3661        
2 A' 3171 3032        
3 A' 3018 2886        
4 A' 1534 1467        
5 A' 1511 1445        
6 A' 1458 1394        
7 A' 1255 1200        
8 A' 1062 1015        
9 A' 993 949        
10 A' 638 610        
11 A' 391 373        
12 A" 3282 3138        
13 A" 3058 2924        
14 A" 1311 1253        
15 A" 1194 1142        
16 A" 823 787        
17 A" 242 231        
18 A" 82i 78i        

Unscaled Zero Point Vibrational Energy (zpe) 14344.5 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 13713.3 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/TZVP
ABC
1.25767 0.32639 0.28872

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.115 -0.376 0.000
C2 0.000 0.539 0.000
C3 1.265 -0.247 0.000
H4 -1.914 0.164 0.000
H5 -0.038 1.179 0.889
H6 -0.038 1.179 -0.889
H7 1.662 -0.634 -0.929
H8 1.662 -0.634 0.929

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44202.38340.96412.08992.08992.93972.9397
C21.44201.48881.95061.09661.09662.23592.2359
C32.38341.48883.20542.12672.12671.08181.0818
H40.96411.95063.20542.31102.31103.77993.7799
H52.08991.09662.12672.31101.77843.07952.4859
H62.08991.09662.12672.31101.77842.48593.0795
H72.93972.23591.08183.77993.07952.48591.8578
H82.93972.23591.08183.77992.48593.07951.8578

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 108.813 O1 C2 H5 110.078
O1 C2 H6 110.078 C2 O1 H4 106.632
C2 C3 H7 120.033 C2 C3 H8 120.033
C3 C2 H5 109.755 C3 C2 H6 109.755
H5 C2 H6 108.355 H7 C3 H8 118.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability