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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	-339.302583
Energy at 298.15K
HF Energy	-338.608881
Nuclear repulsion energy	237.285682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3068	3003
2	A₁	1801	1762
3	A₁	1602	1568
4	A₁	1376	1347
5	A₁	1075	1052
6	A₁	879	860
7	A₁	717	702
8	A₁	678	664
9	A₂	3099	3033
10	A₂	1267	1240
11	A₂	1146	1121
12	A₂	168i	164i
13	B₁	3123	3057
14	B₁	1250	1223
15	B₁	874	855
16	B₁	679	665
17	B₁	111	109
18	B₂	3059	2994
19	B₂	1589	1555
20	B₂	1401	1371
21	B₂	1092	1069
22	B₂	907	888
23	B₂	711	696
24	B₂	472	462

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.905
O2	0.000	0.000	2.121
O3	0.000	1.181	0.060
O4	0.000	-1.181	0.060
C5	0.000	0.793	-1.339
C6	0.000	-0.793	-1.339
H7	-0.898	1.193	-1.824
H8	0.898	1.193	-1.824
H9	0.898	-1.193	-1.824
H10	-0.898	-1.193	-1.824

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2158	1.4518	1.4518	2.3803	2.3803	3.1109	3.1109	3.1109	3.1109
O2	1.2158		2.3749	2.3749	3.5497	3.5497	4.2180	4.2180	4.2180	4.2180
O3	1.4518	2.3749		2.3612	1.4518	2.4196	2.0871	2.0871	3.1610	3.1610
O4	1.4518	2.3749	2.3612		2.4196	1.4518	3.1610	3.1610	2.0871	2.0871
C5	2.3803	3.5497	1.4518	2.4196		1.5869	1.0960	1.0960	2.2336	2.2336
C6	2.3803	3.5497	2.4196	1.4518	1.5869		2.2336	2.2336	1.0960	1.0960
H7	3.1109	4.2180	2.0871	3.1610	1.0960	2.2336		1.7957	2.9869	2.3868
H8	3.1109	4.2180	2.0871	3.1610	1.0960	2.2336	1.7957		2.3868	2.9869
H9	3.1109	4.2180	3.1610	2.0871	2.2336	1.0960	2.9869	2.3868		1.7957
H10	3.1109	4.2180	3.1610	2.0871	2.2336	1.0960	2.3868	2.9869	1.7957

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

using model chemistry: MP4=FULL/3-21G

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	110.122	C1	O4	C6	110.122
O2	C1	O3	125.589	O2	C1	O4	125.589
O3	C1	O4	108.821	O3	C5	C6	105.467
O3	C5	H7	109.211	O3	C5	H8	109.211
O4	C6	C5	105.467	O4	C6	H9	109.211
O4	C6	H10	109.211	C5	C6	H9	111.405
C5	C6	H10	111.405	C6	C5	H7	111.405
C6	C5	H8	111.405	H7	C5	H8	110.009
H9	C6	H10	110.009

	hartrees
Energy at 0K	-339.303598
Energy at 298.15K	-339.309723
HF Energy	-338.609034
Nuclear repulsion energy	237.923630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3125	3059
2	A	3051	2987
3	A	1805	1767
4	A	1589	1555
5	A	1394	1364
6	A	1257	1230
7	A	1155	1131
8	A	1061	1038
9	A	895	876
10	A	711	696
11	A	674	660
12	A	136	133
13	B	3137	3071
14	B	3053	2989
15	B	1583	1549
16	B	1402	1372
17	B	1248	1222
18	B	1077	1054
19	B	936	916
20	B	873	855
21	B	692	677
22	B	643	629
23	B	470	460
24	B	129	126

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.900
O2	0.000	0.000	2.115
O3	0.000	1.181	0.046
O4	0.000	-1.181	0.046
C5	0.231	0.748	-1.327
C6	-0.231	-0.748	-1.327
H7	-0.364	1.374	-1.999
H8	1.299	0.829	-1.569
H9	0.364	-1.374	-1.999
H10	-1.299	-0.829	-1.569

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2153	1.4576	1.4576	2.3602	2.3602	3.2281	2.9102	3.2281	2.9102
O2	1.2153		2.3827	2.3827	3.5298	3.5298	4.3523	3.9933	4.3523	3.9933
O3	1.4576	2.3827		2.3622	1.4576	2.3788	2.0854	2.1019	3.2923	2.8872
O4	1.4576	2.3827	2.3622		2.3788	1.4576	3.2923	2.8872	2.0854	2.1019
C5	2.3602	3.5298	1.4576	2.3788		1.5659	1.0938	1.0983	2.2297	2.2107
C6	2.3602	3.5298	2.3788	1.4576	1.5659		2.2297	2.2107	1.0938	1.0983
H7	3.2281	4.3523	2.0854	3.2923	1.0938	2.2297		1.8016	2.8423	2.4318
H8	2.9102	3.9933	2.1019	2.8872	1.0983	2.2107	1.8016		2.4318	3.0824
H9	3.2281	4.3523	3.2923	2.0854	2.2297	1.0938	2.8423	2.4318		1.8016
H10	2.9102	3.9933	2.8872	2.1019	2.2107	1.0983	2.4318	3.0824	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	108.124	C1	O4	C6	108.124
O2	C1	O3	125.872	O2	C1	O4	125.872
O3	C1	O4	108.255	O3	C5	C6	103.719
O3	C5	H7	108.810	O3	C5	H8	109.854
O4	C6	C5	103.719	O4	C6	H9	108.810
O4	C6	H10	109.854	C5	C6	H9	112.732
C5	C6	H10	110.939	C6	C5	H7	112.732
C6	C5	H8	110.939	H7	C5	H8	110.544
H9	C6	H10	110.544

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

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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