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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-341.868846
Energy at 298.15K
HF Energy	-340.660579
Nuclear repulsion energy	246.311316

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.043
O3	0.000	1.128	0.058
O4	0.000	-1.128	0.058
C5	0.000	0.773	-1.282
C6	0.000	-0.773	-1.282
H7	-0.887	1.182	-1.765
H8	0.887	1.182	-1.765
H9	0.887	-1.182	-1.765
H10	-0.887	-1.182	-1.765

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1792	1.3863	1.3863	2.2806	2.2806	3.0156	3.0156	3.0156	3.0156
O2	1.1792		2.2831	2.2831	3.4136	3.4136	4.0846	4.0846	4.0846	4.0846
O3	1.3863	2.2831		2.2563	1.3863	2.3259	2.0279	2.0279	3.0737	3.0737
O4	1.3863	2.2831	2.2563		2.3259	1.3863	3.0737	3.0737	2.0279	2.0279
C5	2.2806	3.4136	1.3863	2.3259		1.5459	1.0895	1.0895	2.2005	2.2005
C6	2.2806	3.4136	2.3259	1.3863	1.5459		2.2005	2.2005	1.0895	1.0895
H7	3.0156	4.0846	2.0279	3.0737	1.0895	2.2005		1.7732	2.9555	2.3645
H8	3.0156	4.0846	2.0279	3.0737	1.0895	2.2005	1.7732		2.3645	2.9555
H9	3.0156	4.0846	3.0737	2.0279	2.2005	1.0895	2.9555	2.3645		1.7732
H10	3.0156	4.0846	3.0737	2.0279	2.2005	1.0895	2.3645	2.9555	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	110.686	C1	O4	C6	110.686
O2	C1	O3	125.533	O2	C1	O4	125.533
O3	C1	O4	108.935	O3	C5	C6	104.846
O3	C5	H7	109.408	O3	C5	H8	109.408
O4	C6	C5	104.846	O4	C6	H9	109.408
O4	C6	H10	109.408	C5	C6	H9	112.068
C5	C6	H10	112.068	C6	C5	H7	112.068
C6	C5	H8	112.068	H7	C5	H8	108.937
H9	C6	H10	108.937

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-341.869691
Energy at 298.15K
HF Energy	-340.660683
Nuclear repulsion energy	246.897016

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
O2	0.000	0.000	2.037
O3	0.000	1.128	0.047
O4	0.000	-1.128	0.047
C5	0.198	0.740	-1.272
C6	-0.198	-0.740	-1.272
H7	-0.426	1.345	-1.926
H8	1.247	0.878	-1.543
H9	0.426	-1.345	-1.926
H10	-1.247	-0.878	-1.543

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1789	1.3894	1.3894	2.2643	2.2643	3.1213	2.8448	3.1213	2.8448
O2	1.1789		2.2876	2.2876	3.3972	3.3972	4.2068	3.8917	4.2068	3.8917
O3	1.3894	2.2876		2.2558	1.3894	2.2955	2.0299	2.0362	3.1923	2.8471
O4	1.3894	2.2876	2.2558		2.2955	1.3894	3.1923	2.8471	2.0299	2.0362
C5	2.2643	3.3972	1.3894	2.2955		1.5319	1.0874	1.0922	2.1973	2.1855
C6	2.2643	3.3972	2.2955	1.3894	1.5319		2.1973	2.1855	1.0874	1.0922
H7	3.1213	4.2068	2.0299	3.1923	1.0874	2.1973		1.7787	2.8226	2.4003
H8	2.8448	3.8917	2.0362	2.8471	1.0922	2.1855	1.7787		2.4003	3.0493
H9	3.1213	4.2068	3.1923	2.0299	2.1973	1.0874	2.8226	2.4003		1.7787
H10	2.8448	3.8917	2.8471	2.0362	2.1855	1.0922	2.4003	3.0493	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	109.142	C1	O4	C6	109.142
O2	C1	O3	125.729	O2	C1	O4	125.729
O3	C1	O4	108.542	O3	C5	C6	103.474
O3	C5	H7	109.478	O3	C5	H8	109.695
O4	C6	C5	103.474	O4	C6	H9	109.478
O4	C6	H10	109.695	C5	C6	H9	112.947
C5	C6	H10	111.689	C6	C5	H7	112.947
C6	C5	H8	111.689	H7	C5	H8	109.384
H9	C6	H10	109.384

All results from a given calculation for C2H4CO3 (Ethylene carbonate)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)