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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-152.887429
Energy at 298.15K-152.891569
HF Energy-152.887430
Nuclear repulsion energy70.103831
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 MP3/6-31G*
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' 3801 3568 27.42      
2 A' 3322 3118 9.04      
3 A' 3270 3069 6.32      
4 A' 3221 3023 5.51      
5 A' 1774 1665 126.37      
6 A' 1500 1408 17.54      
7 A' 1401 1315 0.09      
8 A' 1368 1284 5.51      
9 A' 1161 1090 192.86      
10 A' 987 926 10.48      
11 A' 499 469 13.85      
12 A" 1005 943 32.53      
13 A" 821 771 62.68      
14 A" 723 678 0.56      
15 A" 448 421 136.37      

Unscaled Zero Point Vibrational Energy (zpe) 12650.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 11873.8 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 MP3/6-31G*
ABC
2.00236 0.35063 0.29838

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.214 -0.105 0.000
C2 0.000 0.446 0.000
O3 -1.196 -0.217 0.000
H4 1.366 -1.180 0.000
H5 2.096 0.523 0.000
H6 -0.162 1.519 0.000
H7 -1.019 -1.171 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33342.41291.08651.08212.12832.4751
C21.33341.36762.12422.09721.08501.9116
O32.41291.36762.73723.37392.02090.9701
H41.08652.12422.73721.85323.10192.3854
H51.08212.09723.37391.85322.46743.5459
H62.12831.08502.02093.10192.46742.8235
H72.47511.91160.97012.38543.54592.8235

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.590 C1 C2 H6 122.965
C2 C1 H4 122.430 C2 C1 H5 120.147
C2 O3 H7 108.519 O3 C2 H6 110.445
H4 C1 H5 117.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability