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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	-341.569306
Energy at 298.15K
HF Energy	-340.547292
Nuclear repulsion energy	243.844903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3079	2971
2	A₁	1908	1841
3	A₁	1541	1487
4	A₁	1395	1346
5	A₁	1205	1163
6	A₁	967	933
7	A₁	815	787
8	A₁	715	690
9	A₂	3114	3005
10	A₂	1246	1202
11	A₂	1165	1124
12	A₂	184i	178i
13	B₁	3136	3027
14	B₁	1262	1218
15	B₁	855	825
16	B₁	745	719
17	B₁	136	131
18	B₂	3069	2962
19	B₂	1528	1475
20	B₂	1403	1354
21	B₂	1191	1150
22	B₂	1050	1013
23	B₂	750	724
24	B₂	502	485

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.064
O3	0.000	1.142	0.059
O4	0.000	-1.142	0.059
C5	0.000	0.778	-1.293
C6	0.000	-0.778	-1.293
H7	-0.897	1.192	-1.786
H8	0.897	1.192	-1.786
H9	0.897	-1.192	-1.786
H10	-0.897	-1.192	-1.786

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1957	1.3996	1.3996	2.2961	2.2961	3.0442	3.0442	3.0442	3.0442
O2	1.1957		2.3073	2.3073	3.4451	3.4451	4.1284	4.1284	4.1284	4.1284
O3	1.3996	2.3073		2.2839	1.3996	2.3475	2.0518	2.0518	3.1069	3.1069
O4	1.3996	2.3073	2.2839		2.3475	1.3996	3.1069	3.1069	2.0518	2.0518
C5	2.2961	3.4451	1.3996	2.3475		1.5551	1.1042	1.1042	2.2193	2.2193
C6	2.2961	3.4451	2.3475	1.3996	1.5551		2.2193	2.2193	1.1042	1.1042
H7	3.0442	4.1284	2.0518	3.1069	1.1042	2.2193		1.7939	2.9828	2.3830
H8	3.0442	4.1284	2.0518	3.1069	1.1042	2.2193	1.7939		2.3830	2.9828
H9	3.0442	4.1284	3.1069	2.0518	2.2193	1.1042	2.9828	2.3830		1.7939
H10	3.0442	4.1284	3.1069	2.0518	2.2193	1.1042	2.3830	2.9828	1.7939

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

using model chemistry: MP4=FULL/cc-pVDZ

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	110.228	C1	O4	C6	110.228
O2	C1	O3	125.320	O2	C1	O4	125.320
O3	C1	O4	109.359	O3	C5	C6	105.092
O3	C5	H7	109.502	O3	C5	H8	109.502
O4	C6	C5	105.092	O4	C6	H9	109.502
O4	C6	H10	109.502	C5	C6	H9	112.018
C5	C6	H10	112.018	C6	C5	H7	112.018
C6	C5	H8	112.018	H7	C5	H8	108.635
H9	C6	H10	108.635

	hartrees
Energy at 0K	-341.570474
Energy at 298.15K	-341.576867
HF Energy	-340.547388
Nuclear repulsion energy	244.533266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3143	3034
2	A	3057	2950
3	A	1909	1842
4	A	1527	1474
5	A	1404	1355
6	A	1251	1208
7	A	1201	1159
8	A	1148	1108
9	A	966	932
10	A	810	782
11	A	711	686
12	A	161	155
13	B	3153	3043
14	B	3059	2952
15	B	1519	1466
16	B	1395	1347
17	B	1264	1220
18	B	1164	1123
19	B	1043	1006
20	B	902	871
21	B	755	729
22	B	672	648
23	B	502	484
24	B	148	142

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.058
O3	0.000	1.141	0.046
O4	0.000	-1.141	0.046
C5	0.217	0.738	-1.281
C6	-0.217	-0.738	-1.281
H7	-0.382	1.366	-1.959
H8	1.290	0.845	-1.536
H9	0.382	-1.366	-1.959
H10	-1.290	-0.845	-1.536

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1956	1.4034	1.4034	2.2769	2.2769	3.1578	2.8513	3.1578	2.8513
O2	1.1956		2.3133	2.3133	3.4260	3.4260	4.2600	3.9108	4.2600	3.9108
O3	1.4034	2.3133		2.2828	1.4034	2.3106	2.0532	2.0623	3.2329	2.8481
O4	1.4034	2.3133	2.2828		2.3106	1.4034	3.2329	2.8481	2.0532	2.0623
C5	2.2769	3.4260	1.4034	2.3106		1.5387	1.1016	1.1074	2.2167	2.2005
C6	2.2769	3.4260	2.3106	1.4034	1.5387		2.2167	2.2005	1.1016	1.1074
H7	3.1578	4.2600	2.0532	3.2329	1.1016	2.2167		1.8009	2.8364	2.4273
H8	2.8513	3.9108	2.0623	2.8481	1.1074	2.2005	1.8009		2.4273	3.0836
H9	3.1578	4.2600	3.2329	2.0532	2.2167	1.1016	2.8364	2.4273		1.8009
H10	2.8513	3.9108	2.8481	2.0623	2.2005	1.1074	2.4273	3.0836	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	108.430	C1	O4	C6	108.430
O2	C1	O3	125.578	O2	C1	O4	125.578
O3	C1	O4	108.843	O3	C5	C6	103.413
O3	C5	H7	109.517	O3	C5	H8	109.890
O4	C6	C5	103.413	O4	C6	H9	109.517
O4	C6	H10	109.890	C5	C6	H9	113.149
C5	C6	H10	111.490	C6	C5	H7	113.149
C6	C5	H8	111.490	H7	C5	H8	109.227
H9	C6	H10	109.227

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

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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