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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-152.900328
Energy at 298.15K 
HF Energy-152.585356
Nuclear repulsion energy73.146072
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 MP4/3-21G
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' 3421 3317        
2 A' 3152 3057        
3 A' 2984 2894        
4 A' 1600 1552        
5 A' 1530 1484        
6 A' 1469 1425        
7 A' 1264 1225        
8 A' 996 966        
9 A' 936 908        
10 A' 620 601        
11 A' 355 344        
12 A" 3259 3160        
13 A" 3013 2922        
14 A" 1325 1285        
15 A" 1174 1139        
16 A" 844 819        
17 A" 285 277        
18 A" 31i 30i        

Unscaled Zero Point Vibrational Energy (zpe) 14097.8 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 13672.1 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 MP4/3-21G
ABC
1.18232 0.31798 0.27833

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.126 -0.417 0.000
C2 0.000 0.565 0.000
C3 1.287 -0.223 0.000
H4 -1.964 0.125 0.000
H5 -0.039 1.213 0.892
H6 -0.039 1.213 -0.892
H7 1.665 -0.636 -0.931
H8 1.665 -0.636 0.931

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.49392.42080.99792.15262.15262.95032.9503
C21.49391.50902.01301.10351.10352.25432.2543
C32.42081.50903.26982.14882.14881.08681.0868
H40.99792.01303.26982.38462.38463.82323.8232
H52.15261.10352.14882.38461.78433.10642.5150
H62.15261.10352.14882.38461.78432.51503.1064
H72.95032.25431.08683.82323.10642.51501.8630
H82.95032.25431.08683.82322.51503.10641.8630

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 107.441 O1 C2 H5 111.051
O1 C2 H6 111.051 C2 O1 H4 106.055
C2 C3 H7 119.668 C2 C3 H8 119.668
C3 C2 H5 109.701 C3 C2 H6 109.701
H5 C2 H6 107.896 H7 C3 H8 117.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability