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=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-151.077647
Energy at 298.15K-151.081709
Nuclear repulsion energy68.670633
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=FULL/STO-3G
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' 3876 3446 28.62      
2 A' 3629 3226 0.40      
3 A' 3518 3128 1.16      
4 A' 3464 3080 15.89      
5 A' 1830 1626 46.04      
6 A' 1621 1441 14.15      
7 A' 1571 1396 0.83      
8 A' 1418 1260 0.18      
9 A' 1186 1055 48.91      
10 A' 1037 921 5.81      
11 A' 492 438 7.40      
12 A" 1102 980 8.99      
13 A" 891 792 18.15      
14 A" 723 642 1.97      
15 A" 527 469 75.72      

Unscaled Zero Point Vibrational Energy (zpe) 13442.2 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 11948.8 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=FULL/STO-3G
ABC
1.92506 0.33713 0.28689

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.235 -0.095 0.000
C2 0.000 0.457 0.000
O3 -1.229 -0.233 0.000
H4 1.375 -1.183 0.000
H5 2.130 0.534 0.000
H6 -0.152 1.550 0.000
H7 -0.934 -1.206 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.35282.46721.09691.09412.15222.4370
C21.35281.40922.14052.13111.10381.9077
O32.46721.40922.77163.44482.08341.0165
H41.09692.14052.77161.87583.13132.3095
H51.09412.13113.44481.87582.49783.5237
H62.15221.10382.08343.13132.49782.8655
H72.43701.90771.01652.30953.52372.8655

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.562 C1 C2 H6 122.017
C2 C1 H4 121.452 C2 C1 H5 120.776
C2 O3 H7 102.503 O3 C2 H6 111.421
H4 C1 H5 117.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability