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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	-341.872736
Energy at 298.15K
HF Energy	-340.660219
Nuclear repulsion energy	246.093741

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.045
O3	0.000	1.129	0.058
O4	0.000	-1.129	0.058
C5	0.000	0.773	-1.284
C6	0.000	-0.773	-1.284
H7	-0.887	1.183	-1.766
H8	0.887	1.183	-1.766
H9	0.887	-1.183	-1.766
H10	-0.887	-1.183	-1.766

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1809	1.3877	1.3877	2.2825	2.2825	3.0173	3.0173	3.0173	3.0173
O2	1.1809		2.2858	2.2858	3.4172	3.4172	4.0879	4.0879	4.0879	4.0879
O3	1.3877	2.2858		2.2585	1.3877	2.3275	2.0288	2.0288	3.0754	3.0754
O4	1.3877	2.2858	2.2585		2.3275	1.3877	3.0754	3.0754	2.0288	2.0288
C5	2.2825	3.4172	1.3877	2.3275		1.5461	1.0897	1.0897	2.2010	2.2010
C6	2.2825	3.4172	2.3275	1.3877	1.5461		2.2010	2.2010	1.0897	1.0897
H7	3.0173	4.0879	2.0288	3.0754	1.0897	2.2010		1.7738	2.9565	2.3653
H8	3.0173	4.0879	2.0288	3.0754	1.0897	2.2010	1.7738		2.3653	2.9565
H9	3.0173	4.0879	3.0754	2.0288	2.2010	1.0897	2.9565	2.3653		1.7738
H10	3.0173	4.0879	3.0754	2.0288	2.2010	1.0897	2.3653	2.9565	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	110.660	C1	O4	C6	110.660
O2	C1	O3	125.533	O2	C1	O4	125.533
O3	C1	O4	108.934	O3	C5	C6	104.873
O3	C5	H7	109.369	O3	C5	H8	109.369
O4	C6	C5	104.873	O4	C6	H9	109.369
O4	C6	H10	109.369	C5	C6	H9	112.079
C5	C6	H10	112.079	C6	C5	H7	112.079
C6	C5	H8	112.079	H7	C5	H8	108.964
H9	C6	H10	108.964

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

using model chemistry: QCISD/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	-341.873607
Energy at 298.15K
HF Energy	-340.660302
Nuclear repulsion energy	246.693265

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
O2	0.000	0.000	2.040
O3	0.000	1.129	0.047
O4	0.000	-1.129	0.047
C5	0.200	0.739	-1.273
C6	-0.200	-0.739	-1.273
H7	-0.420	1.347	-1.928
H8	1.251	0.873	-1.541
H9	0.420	-1.347	-1.928
H10	-1.251	-0.873	-1.541

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1806	1.3909	1.3909	2.2657	2.2657	3.1240	2.8436	3.1240	2.8436
O2	1.1806		2.2905	2.2905	3.4003	3.4003	4.2112	3.8918	4.2112	3.8918
O3	1.3909	2.2905		2.2582	1.3909	2.2964	2.0308	2.0372	3.1950	2.8450
O4	1.3909	2.2905	2.2582		2.2964	1.3909	3.1950	2.8450	2.0308	2.0372
C5	2.2657	3.4003	1.3909	2.2964		1.5318	1.0876	1.0924	2.1978	2.1856
C6	2.2657	3.4003	2.2964	1.3909	1.5318		2.1978	2.1856	1.0876	1.0924
H7	3.1240	4.2112	2.0308	3.1950	1.0876	2.1978		1.7794	2.8222	2.4021
H8	2.8436	3.8918	2.0372	2.8450	1.0924	2.1856	1.7794		2.4021	3.0509
H9	3.1240	4.2112	3.1950	2.0308	2.1978	1.0876	2.8222	2.4021		1.7794
H10	2.8436	3.8918	2.8450	2.0372	2.1856	1.0924	2.4021	3.0509	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	109.074	C1	O4	C6	109.074
O2	C1	O3	125.732	O2	C1	O4	125.732
O3	C1	O4	108.537	O3	C5	C6	103.468
O3	C5	H7	109.438	O3	C5	H8	109.657
O4	C6	C5	103.468	O4	C6	H9	109.438
O4	C6	H10	109.657	C5	C6	H9	112.983
C5	C6	H10	111.690	C6	C5	H7	112.983
C6	C5	H8	111.690	H7	C5	H8	109.424
H9	C6	H10	109.424

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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