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 CH2CHOH (ethenol)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-29.368103
Energy at 298.15K-29.372119
Nuclear repulsion energy39.278693
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 MP2/CEP-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' 3774 3583 31.42      
2 A' 3311 3143 19.10      
3 A' 3260 3095 5.85      
4 A' 3203 3041 5.40      
5 A' 1708 1622 141.57      
6 A' 1455 1382 24.47      
7 A' 1355 1286 3.39      
8 A' 1302 1236 2.63      
9 A' 1120 1064 207.35      
10 A' 938 891 7.28      
11 A' 472 448 13.59      
12 A" 959 911 72.42      
13 A" 703 667 37.20      
14 A" 669 635 30.02      
15 A" 451 428 136.15      

Unscaled Zero Point Vibrational Energy (zpe) 12340.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 11715.8 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 MP2/CEP-31G*
ABC
1.93621 0.33814 0.28787

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.241 -0.136 0.000
C2 0.000 0.455 0.000
O3 -1.220 -0.196 0.000
H4 1.370 -1.224 0.000
H5 2.131 0.499 0.000
H6 -0.143 1.539 0.000
H7 -1.042 -1.159 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.37432.46131.09611.09352.17312.5009
C21.37431.38292.16772.13111.09371.9207
O32.46131.38292.78693.42202.04240.9787
H41.09612.16772.78691.88383.15122.4130
H51.09352.13113.42201.88382.50073.5794
H62.17311.09372.04243.15122.50072.8435
H72.50091.92070.97872.41303.57942.8435

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.422 C1 C2 H6 123.013
C2 C1 H4 122.279 C2 C1 H5 119.005
C2 O3 H7 107.605 O3 C2 H6 110.565
H4 C1 H5 118.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability