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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	-341.843881
Energy at 298.15K
HF Energy	-340.656042
Nuclear repulsion energy	246.487666

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.041
O3	0.000	1.128	0.058
O4	0.000	-1.128	0.058
C5	0.000	0.772	-1.281
C6	0.000	-0.772	-1.281
H7	-0.885	1.181	-1.766
H8	0.885	1.181	-1.766
H9	0.885	-1.181	-1.766
H10	-0.885	-1.181	-1.766

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1786	1.3852	1.3852	2.2776	2.2776	3.0138	3.0138	3.0138	3.0138
O2	1.1786		2.2810	2.2810	3.4099	3.4099	4.0825	4.0825	4.0825	4.0825
O3	1.3852	2.2810		2.2561	1.3852	2.3246	2.0281	2.0281	3.0725	3.0725
O4	1.3852	2.2810	2.2561		2.3246	1.3852	3.0725	3.0725	2.0281	2.0281
C5	2.2776	3.4099	1.3852	2.3246		1.5447	1.0888	1.0888	2.1984	2.1984
C6	2.2776	3.4099	2.3246	1.3852	1.5447		2.1984	2.1984	1.0888	1.0888
H7	3.0138	4.0825	2.0281	3.0725	1.0888	2.1984		1.7702	2.9511	2.3612
H8	3.0138	4.0825	2.0281	3.0725	1.0888	2.1984	1.7702		2.3612	2.9511
H9	3.0138	4.0825	3.0725	2.0281	2.1984	1.0888	2.9511	2.3612		1.7702
H10	3.0138	4.0825	3.0725	2.0281	2.1984	1.0888	2.3612	2.9511	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	110.597	C1	O4	C6	110.597
O2	C1	O3	125.476	O2	C1	O4	125.476
O3	C1	O4	109.049	O3	C5	C6	104.879
O3	C5	H7	109.539	O3	C5	H8	109.539
O4	C6	C5	104.879	O4	C6	H9	109.539
O4	C6	H10	109.539	C5	C6	H9	112.021
C5	C6	H10	112.021	C6	C5	H7	112.021
C6	C5	H8	112.021	H7	C5	H8	108.761
H9	C6	H10	108.761

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

using model chemistry: CCSD/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	-341.844646
Energy at 298.15K	-341.851084
HF Energy	-340.656134
Nuclear repulsion energy	247.050159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	2959	17.83
2	A	3070	2889	30.67
3	A	1972	1856	616.92
4	A	1565	1473	3.16
5	A	1433	1349	6.10
6	A	1286	1210	17.89
7	A	1250	1177	189.08
8	A	1181	1111	32.10
9	A	978	921	6.16
10	A	849	799	43.79
11	A	736	693	1.01
12	A	129	121	0.45
13	B	3154	2969	25.03
14	B	3073	2893	41.96
15	B	1556	1464	5.48
16	B	1434	1350	14.91
17	B	1298	1222	6.05
18	B	1215	1144	7.09
19	B	1084	1020	275.03
20	B	917	863	5.08
21	B	796	749	24.71
22	B	698	657	0.77
23	B	522	492	0.02
24	B	141	133	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.857
O2	0.000	0.000	2.036
O3	0.000	1.128	0.048
O4	0.000	-1.128	0.048
C5	0.194	0.741	-1.271
C6	-0.194	-0.741	-1.271
H7	-0.433	1.342	-1.923
H8	1.240	0.882	-1.548
H9	0.433	-1.342	-1.923
H10	-1.240	-0.882	-1.548

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1783	1.3883	1.3883	2.2619	2.2619	3.1178	2.8470	3.1178	2.8470
O2	1.1783		2.2854	2.2854	3.3942	3.3942	4.2026	3.8940	4.2026	3.8940
O3	1.3883	2.2854		2.2556	1.3882	2.2953	2.0296	2.0365	3.1895	2.8510
O4	1.3883	2.2854	2.2556		2.2953	1.3882	3.1895	2.8510	2.0296	2.0365
C5	2.2619	3.3942	1.3882	2.2953		1.5314	1.0867	1.0916	2.1953	2.1840
C6	2.2619	3.3942	2.2953	1.3882	1.5314		2.1953	2.1840	1.0867	1.0916
H7	3.1178	4.2026	2.0296	3.1895	1.0867	2.1953		1.7757	2.8203	2.3958
H8	2.8470	3.8940	2.0365	2.8510	1.0916	2.1840	1.7757		2.3958	3.0446
H9	3.1178	4.2026	3.1895	2.0296	2.1953	1.0867	2.8203	2.3958		1.7757
H10	2.8470	3.8940	2.8510	2.0365	2.1840	1.0916	2.3958	3.0446	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	109.111	C1	O4	C6	109.111
O2	C1	O3	125.668	O2	C1	O4	125.668
O3	C1	O4	108.663	O3	C5	C6	103.550
O3	C5	H7	109.581	O3	C5	H8	109.834
O4	C6	C5	103.550	O4	C6	H9	109.581
O4	C6	H10	109.834	C5	C6	H9	112.874
C5	C6	H10	111.641	C6	C5	H7	112.874
C6	C5	H8	111.641	H7	C5	H8	109.215
H9	C6	H10	109.215

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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