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All results from a given calculation for CH2CHOH (ethenol)

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 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-153.359718
Energy at 298.15K-153.363826
Nuclear repulsion energy69.759694
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' 3712 3544        
2 A' 3280 3132        
3 A' 3224 3078        
4 A' 3177 3033        
5 A' 1719 1641        
6 A' 1478 1411        
7 A' 1382 1319        
8 A' 1347 1286        
9 A' 1136 1084        
10 A' 967 924        
11 A' 488 466        
12 A" 979 935        
13 A" 784 749        
14 A" 705 673        
15 A" 463 442        

Unscaled Zero Point Vibrational Energy (zpe) 12419.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 11858.0 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 MP4/6-31G*
ABC
1.99091 0.34651 0.29515

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)
C1 1.222 -0.109 0.000
C2 0.000 0.447 0.000
O3 -1.204 -0.214 0.000
H4 1.374 -1.188 0.000
H5 2.106 0.521 0.000
H6 -0.161 1.523 0.000
H7 -1.020 -1.172 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.34242.42821.09001.08542.13932.4814
C21.34241.37322.13542.10721.08871.9133
O32.42821.37322.75563.39042.02640.9756
H41.09002.13542.75561.85963.11572.3938
H51.08542.10723.39041.85962.47833.5551
H62.13931.08872.02643.11572.47832.8292
H72.48141.91330.97562.39383.55512.8292

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.800 C1 C2 H6 122.937
C2 C1 H4 122.444 C2 C1 H5 120.069
C2 O3 H7 107.893 O3 C2 H6 110.264
H4 C1 H5 117.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability