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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	-341.508837
Energy at 298.15K
HF Energy	-340.523038
Nuclear repulsion energy	244.341150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3075	2985
2	A₁	1950	1893
3	A₁	1592	1546
4	A₁	1423	1381
5	A₁	1226	1190
6	A₁	974	946
7	A₁	827	803
8	A₁	724	703
9	A₂	3105	3014
10	A₂	1270	1232
11	A₂	1190	1155
12	A₂	199i	193i
13	B₁	3126	3034
14	B₁	1283	1246
15	B₁	878	852
16	B₁	747	725
17	B₁	132	128
18	B₂	3068	2978
19	B₂	1577	1531
20	B₂	1430	1388
21	B₂	1215	1179
22	B₂	1067	1036
23	B₂	754	732
24	B₂	502	487

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.869
O2	0.000	0.000	2.062
O3	0.000	1.137	0.057
O4	0.000	-1.137	0.057
C5	0.000	0.775	-1.293
C6	0.000	-0.775	-1.293
H7	-0.892	1.191	-1.778
H8	0.892	1.191	-1.778
H9	0.892	-1.191	-1.778
H10	-0.892	-1.191	-1.778

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1932	1.3976	1.3976	2.2969	2.2969	3.0372	3.0372	3.0372	3.0372
O2	1.1932		2.3055	2.3055	3.4437	3.4437	4.1190	4.1190	4.1190	4.1190
O3	1.3976	2.3055		2.2748	1.3976	2.3411	2.0414	2.0414	3.0963	3.0963
O4	1.3976	2.3055	2.2748		2.3411	1.3976	3.0963	3.0963	2.0414	2.0414
C5	2.2969	3.4437	1.3976	2.3411		1.5507	1.0973	1.0973	2.2133	2.2133
C6	2.2969	3.4437	2.3411	1.3976	1.5507		2.2133	2.2133	1.0973	1.0973
H7	3.0372	4.1190	2.0414	3.0963	1.0973	2.2133		1.7837	2.9763	2.3826
H8	3.0372	4.1190	2.0414	3.0963	1.0973	2.2133	1.7837		2.3826	2.9763
H9	3.0372	4.1190	3.0963	2.0414	2.2133	1.0973	2.9763	2.3826		1.7837
H10	3.0372	4.1190	3.0963	2.0414	2.2133	1.0973	2.3826	2.9763	1.7837

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

using model chemistry: CCSD(T)=FULL/6-31G*

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	110.515	C1	O4	C6	110.515
O2	C1	O3	125.529	O2	C1	O4	125.529
O3	C1	O4	108.943	O3	C5	C6	105.014
O3	C5	H7	109.219	O3	C5	H8	109.219
O4	C6	C5	105.014	O4	C6	H9	109.219
O4	C6	H10	109.219	C5	C6	H9	112.274
C5	C6	H10	112.274	C6	C5	H7	112.274
C6	C5	H8	112.274	H7	C5	H8	108.730
H9	C6	H10	108.730

	hartrees
Energy at 0K	-341.510236
Energy at 298.15K	-341.516642
HF Energy	-340.523115
Nuclear repulsion energy	245.093507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3134	3042
2	A	3054	2965
3	A	1952	1895
4	A	1577	1531
5	A	1429	1387
6	A	1276	1238
7	A	1225	1189
8	A	1171	1137
9	A	977	948
10	A	822	798
11	A	720	699
12	A	168	163
13	B	3143	3051
14	B	3058	2969
15	B	1569	1523
16	B	1421	1380
17	B	1285	1248
18	B	1186	1151
19	B	1062	1031
20	B	923	896
21	B	761	739
22	B	680	660
23	B	502	487
24	B	146	142

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.056
O3	0.000	1.137	0.043
O4	0.000	-1.137	0.043
C5	0.226	0.732	-1.280
C6	-0.226	-0.732	-1.280
H7	-0.356	1.368	-1.955
H8	1.295	0.828	-1.520
H9	0.356	-1.368	-1.955
H10	-1.295	-0.828	-1.520

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1930	1.4018	1.4018	2.2755	2.2755	3.1524	2.8360	3.1524	2.8360
O2	1.1930		2.3117	2.3117	3.4225	3.4225	4.2525	3.8926	4.2525	3.8926
O3	1.4018	2.3117		2.2741	1.4018	2.3012	2.0423	2.0537	3.2241	2.8257
O4	1.4018	2.3117	2.2741		2.3012	1.4018	3.2241	2.8257	2.0423	2.0537
C5	2.2755	3.4225	1.4018	2.3012		1.5328	1.0950	1.1002	2.2102	2.1928
C6	2.2755	3.4225	2.3012	1.4018	1.5328		2.2102	2.1928	1.0950	1.1002
H7	3.1524	4.2525	2.0423	3.2241	1.0950	2.2102		1.7909	2.8278	2.4283
H8	2.8360	3.8926	2.0537	2.8257	1.1002	2.1928	1.7909		2.4283	3.0751
H9	3.1524	4.2525	3.2241	2.0423	2.2102	1.0950	2.8278	2.4283		1.7909
H10	2.8360	3.8926	2.8257	2.0537	2.1928	1.1002	2.4283	3.0751	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	108.519	C1	O4	C6	108.519
O2	C1	O3	125.789	O2	C1	O4	125.789
O3	C1	O4	108.423	O3	C5	C6	103.197
O3	C5	H7	109.156	O3	C5	H8	109.750
O4	C6	C5	103.197	O4	C6	H9	109.156
O4	C6	H10	109.750	C5	C6	H9	113.466
C5	C6	H10	111.727	C6	C5	H7	113.466
C6	C5	H8	111.727	H7	C5	H8	109.342
H9	C6	H10	109.342

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

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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