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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-153.320045
Energy at 298.15K-153.324190
HF Energy-152.886984
Nuclear repulsion energy69.995755
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 MP2/6-31G*
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' 3741 3527 33.46      
2 A' 3335 3145 6.70      
3 A' 3274 3088 6.46      
4 A' 3227 3043 4.81      
5 A' 1740 1641 125.04      
6 A' 1493 1408 16.64      
7 A' 1391 1312 1.15      
8 A' 1359 1282 6.05      
9 A' 1146 1081 187.54      
10 A' 980 924 9.50      
11 A' 495 467 13.46      
12 A" 1003 946 36.13      
13 A" 802 756 62.82      
14 A" 721 680 0.87      
15 A" 472 445 132.77      

Unscaled Zero Point Vibrational Energy (zpe) 12588.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 11871.0 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 MP2/6-31G*
ABC
2.00274 0.34909 0.29727

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.219 -0.113 0.000
C2 0.000 0.442 0.000
O3 -1.200 -0.207 0.000
H4 1.370 -1.189 0.000
H5 2.102 0.514 0.000
H6 -0.154 1.517 0.000
H7 -1.037 -1.165 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33982.42091.08651.08212.13162.4896
C21.33981.36402.13012.10291.08611.9129
O32.42091.36402.75093.37912.01650.9721
H41.08652.13012.75091.85313.10582.4069
H51.08212.10293.37911.85312.46903.5594
H62.13161.08612.01653.10582.46902.8241
H72.48961.91290.97212.40693.55942.8241

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 127.108 C1 C2 H6 122.630
C2 C1 H4 122.440 C2 C1 H5 120.150
C2 O3 H7 108.774 O3 C2 H6 110.262
H4 C1 H5 117.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability