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 C4H8O2 (Ethene, 1,1-dimethoxy-)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-306.753841
Energy at 298.15K 
HF Energy-305.823230
Nuclear repulsion energy248.488698
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.30187 0.07672 0.06263

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.418
C2 0.000 0.000 0.068
H3 0.000 0.921 1.974
H4 0.000 -0.921 1.974
O5 0.000 1.084 -0.747
O6 0.000 -1.084 -0.747
C7 0.000 2.357 -0.098
C8 0.000 -2.357 -0.098
H9 0.000 3.087 -0.901
H10 0.000 -3.087 -0.901
H11 -0.893 2.475 0.517
H12 0.893 2.475 0.517
H13 0.893 -2.475 0.517
H14 -0.893 -2.475 0.517

Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C11.35031.07511.07512.42132.42132.80242.80243.86063.86062.78102.78102.78102.7810
C21.35032.11652.11651.35621.35622.36262.36263.23503.23502.66922.66922.66922.6692
H31.07512.11651.84102.72543.37942.52093.87723.59914.93142.30962.30963.80103.8010
H41.07512.11651.84103.37942.72543.87722.52094.93143.59913.80103.80102.30962.3096
O52.42131.35622.72543.37942.16851.42833.50162.00834.17372.08062.08063.88113.8811
O62.42131.35623.37942.72542.16853.50161.42834.17372.00833.88113.88112.08062.0806
C72.80242.36262.52093.87721.42833.50164.71351.08485.50221.09081.09084.95194.9519
C82.80242.36263.87722.52093.50161.42834.71355.50221.08484.95194.95191.09081.0908
H93.86063.23503.59914.93142.00834.17371.08485.50226.17331.78381.78385.80855.8085
H103.86063.23504.93143.59914.17372.00835.50221.08486.17335.80855.80851.78381.7838
H112.78102.66922.30963.80102.08063.88111.09084.95191.78385.80851.78585.26214.9498
H122.78102.66922.30963.80102.08063.88111.09084.95191.78385.80851.78584.94985.2621
H132.78102.66923.80102.30963.88112.08064.95191.09085.80851.78385.26214.94981.7858
H142.78102.66923.80102.30963.88112.08064.95191.09085.80851.78384.94985.26211.7858

picture of Ethene, 1,1-dimethoxy- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O5 126.920 C1 C2 O6 126.920
C2 C1 H3 121.109 C2 C1 H4 121.109
C2 O5 C7 116.068 C2 O6 C8 116.068
H3 C1 H4 117.782 O5 C2 O6 106.161
O5 C7 H9 105.273 O5 C7 H11 110.655
O5 C7 H12 110.655 O6 C8 H10 105.273
O6 C8 H13 110.655 O6 C8 H14 110.655
H9 C7 H11 110.148 H9 C7 H12 110.148
H10 C8 H13 110.148 H10 C8 H14 110.148
H11 C7 H12 109.880 H13 C8 H14 109.880
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability