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All results from a given calculation for CH2CHOCHCH2 (Vinyl ether)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-230.762567
Energy at 298.15K 
HF Energy-229.840761
Nuclear repulsion energy161.566909
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 CCSD(T)=FULL/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.038 -0.835 0.050
C2 1.287 -0.484 -0.016
C3 -0.921 0.181 0.354
C4 1.783 0.751 -0.147
C5 -2.117 0.245 -0.229
H6 1.910 -1.368 0.036
H7 -0.588 0.855 1.138
H8 2.856 0.877 -0.184
H9 1.160 1.629 -0.247
H10 -2.830 0.992 0.087
H11 -2.396 -0.455 -1.006

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37211.37932.42232.35882.01962.08353.37012.75623.33732.6120
C21.37212.33501.33713.48731.08262.57682.08372.12994.37533.8143
C31.37932.33502.80801.33213.24231.08643.87752.60602.09212.1051
C42.42231.33712.80803.93312.13032.69891.08081.08154.62554.4337
C52.35883.48731.33213.93314.34562.13985.01263.55771.08111.0821
H62.01961.08263.24232.13034.34563.52102.44593.10275.29584.5237
H72.08352.57681.08642.69892.13983.52103.68902.36152.48013.0957
H83.37012.08373.87751.08085.01262.44593.68901.85585.69375.4803
H92.75622.12992.60601.08153.55773.10272.36151.85584.05514.1917
H103.33734.37532.09214.62551.08115.29582.48015.69374.05511.8650
H112.61203.81432.10514.43371.08214.52373.09575.48034.19171.8650

picture of Vinyl ether state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C4 126.786 O1 C2 H6 110.168
O1 C3 C5 120.902 O1 C3 H7 114.830
C2 O1 C3 116.131 C2 C4 H8 118.645
C2 C4 H9 123.091 C3 C5 H10 119.853
C3 C5 H11 121.019 C4 C2 H6 123.037
C5 C3 H7 124.126 H8 C4 H9 118.239
H10 C5 H11 119.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability