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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	-341.552013
Energy at 298.15K
HF Energy	-340.547872
Nuclear repulsion energy	244.033018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3068	2924
2	A₁	1939	1848
3	A₁	1539	1467
4	A₁	1395	1330
5	A₁	1215	1158
6	A₁	964	919
7	A₁	823	785
8	A₁	721	687
9	A₂	3099	2954
10	A₂	1244	1186
11	A₂	1164	1109
12	A₂	185i	176i
13	B₁	3121	2975
14	B₁	1261	1202
15	B₁	853	813
16	B₁	753	718
17	B₁	130	124
18	B₂	3058	2914
19	B₂	1526	1454
20	B₂	1405	1339
21	B₂	1198	1142
22	B₂	1064	1014
23	B₂	753	718
24	B₂	506	482

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.059
O3	0.000	1.141	0.060
O4	0.000	-1.141	0.060
C5	0.000	0.778	-1.291
C6	0.000	-0.778	-1.291
H7	-0.898	1.192	-1.786
H8	0.898	1.192	-1.786
H9	0.898	-1.192	-1.786
H10	-0.898	-1.192	-1.786

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1915	1.3986	1.3986	2.2950	2.2950	3.0445	3.0445	3.0445	3.0445
O2	1.1915		2.3026	2.3026	3.4397	3.4397	4.1245	4.1245	4.1245	4.1245
O3	1.3986	2.3026		2.2829	1.3986	2.3474	2.0527	2.0527	3.1077	3.1077
O4	1.3986	2.3026	2.2829		2.3474	1.3986	3.1077	3.1077	2.0527	2.0527
C5	2.2950	3.4397	1.3986	2.3474		1.5569	1.1055	1.1055	2.2214	2.2214
C6	2.2950	3.4397	2.3474	1.3986	1.5569		2.2214	2.2214	1.1055	1.1055
H7	3.0445	4.1245	2.0527	3.1077	1.1055	2.2214		1.7958	2.9853	2.3847
H8	3.0445	4.1245	2.0527	3.1077	1.1055	2.2214	1.7958		2.3847	2.9853
H9	3.0445	4.1245	3.1077	2.0527	2.2214	1.1055	2.9853	2.3847		1.7958
H10	3.0445	4.1245	3.1077	2.0527	2.2214	1.1055	2.3847	2.9853	1.7958

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

using model chemistry: QCISD(T)/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	110.260	C1	O4	C6	110.260
O2	C1	O3	125.303	O2	C1	O4	125.303
O3	C1	O4	109.394	O3	C5	C6	105.043
O3	C5	H7	109.562	O3	C5	H8	109.562
O4	C6	C5	105.043	O4	C6	H9	109.562
O4	C6	H10	109.562	C5	C6	H9	111.988
C5	C6	H10	111.988	C6	C5	H7	111.988
C6	C5	H8	111.988	H7	C5	H8	108.626
H9	C6	H10	108.626

	hartrees
Energy at 0K	-341.553125
Energy at 298.15K	-341.559521
HF Energy	-340.547987
Nuclear repulsion energy	244.708381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3130	2983
2	A	3045	2902
3	A	1940	1849
4	A	1525	1454
5	A	1404	1338
6	A	1250	1192
7	A	1210	1153
8	A	1149	1095
9	A	963	918
10	A	818	780
11	A	716	683
12	A	157	149
13	B	3139	2992
14	B	3047	2904
15	B	1517	1446
16	B	1397	1331
17	B	1264	1204
18	B	1171	1116
19	B	1057	1007
20	B	903	861
21	B	763	727
22	B	675	643
23	B	506	482
24	B	143	136

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.053
O3	0.000	1.141	0.047
O4	0.000	-1.141	0.047
C5	0.216	0.740	-1.279
C6	-0.216	-0.740	-1.279
H7	-0.387	1.366	-1.958
H8	1.288	0.850	-1.538
H9	0.387	-1.366	-1.958
H10	-1.288	-0.850	-1.538

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1914	1.4023	1.4023	2.2756	2.2756	3.1568	2.8533	3.1568	2.8533
O2	1.1914		2.3083	2.3083	3.4206	3.4206	4.2548	3.9090	4.2548	3.9090
O3	1.4023	2.3083		2.2823	1.4023	2.3114	2.0537	2.0630	3.2333	2.8523
O4	1.4023	2.3083	2.2823		2.3114	1.4023	3.2333	2.8523	2.0537	2.0630
C5	2.2756	3.4206	1.4023	2.3114		1.5408	1.1027	1.1087	2.2190	2.2034
C6	2.2756	3.4206	2.3114	1.4023	1.5408		2.2190	2.2034	1.1027	1.1087
H7	3.1568	4.2548	2.0537	3.2333	1.1027	2.2190		1.8026	2.8401	2.4287
H8	2.8533	3.9090	2.0630	2.8523	1.1087	2.2034	1.8026		2.4287	3.0865
H9	3.1568	4.2548	3.2333	2.0537	2.2190	1.1027	2.8401	2.4287		1.8026
H10	2.8533	3.9090	2.8523	2.0630	2.2034	1.1087	2.4287	3.0865	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	108.462	C1	O4	C6	108.462
O2	C1	O3	125.537	O2	C1	O4	125.537
O3	C1	O4	108.927	O3	C5	C6	103.404
O3	C5	H7	109.557	O3	C5	H8	109.936
O4	C6	C5	103.404	O4	C6	H9	109.557
O4	C6	H10	109.936	C5	C6	H9	113.104
C5	C6	H10	111.491	C6	C5	H7	113.104
C6	C5	H8	111.491	H7	C5	H8	109.199
H9	C6	H10	109.199

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

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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