CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-342.309218
Energy at 298.15K
HF Energy	-342.309218
Nuclear repulsion energy	246.285958

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2968	44.45
2	A₁	1940	1848	723.17
3	A₁	1564	1490	0.37
4	A₁	1418	1350	0.05
5	A₁	1162	1107	248.64
6	A₁	994	946	17.86
7	A₁	920	877	0.62
8	A₁	732	697	3.66
9	A₂	3159	3009	0.00
10	A₂	1262	1202	0.00
11	A₂	1174	1119	0.00
12	A₂	107i	102i	0.00
13	B₁	3178	3028	26.71
14	B₁	1266	1206	2.26
15	B₁	877	835	0.44
16	B₁	771	734	26.86
17	B₁	188	179	2.07
18	B₂	3110	2962	19.28
19	B₂	1549	1475	10.63
20	B₂	1442	1373	57.70
21	B₂	1206	1149	271.40
22	B₂	1104	1051	32.33
23	B₂	761	725	0.87
24	B₂	525	500	0.49

Unscaled Zero Point Vibrational Energy (zpe) 16653.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 15864.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVDZ

A	B	C
0.26894	0.12811	0.08974

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.044
O3	0.000	1.109	0.072
O4	0.000	-1.109	0.072
C5	0.000	0.775	-1.296
C6	0.000	-0.775	-1.296
H7	-0.889	1.191	-1.779
H8	0.889	1.191	-1.779
H9	0.889	-1.191	-1.779
H10	-0.889	-1.191	-1.779

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1842	1.3606	1.3606	2.2911	2.2911	3.0289	3.0289	3.0289	3.0289
O2	1.1842		2.2630	2.2630	3.4289	3.4289	4.1021	4.1021	4.1021	4.1021
O3	1.3606	2.2630		2.2176	1.4075	2.3279	2.0547	2.0547	3.0828	3.0828
O4	1.3606	2.2630	2.2176		2.3279	1.4075	3.0828	3.0828	2.0547	2.0547
C5	2.2911	3.4289	1.4075	2.3279		1.5502	1.0939	1.0939	2.2111	2.2111
C6	2.2911	3.4289	2.3279	1.4075	1.5502		2.2111	2.2111	1.0939	1.0939
H7	3.0289	4.1021	2.0547	3.0828	1.0939	2.2111		1.7778	2.9721	2.3818
H8	3.0289	4.1021	2.0547	3.0828	1.0939	2.2111	1.7778		2.3818	2.9721
H9	3.0289	4.1021	3.0828	2.0547	2.2111	1.0939	2.9721	2.3818		1.7778
H10	3.0289	4.1021	3.0828	2.0547	2.2111	1.0939	2.3818	2.9721	1.7778

picture of Ethylene carbonate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	111.706	C1	O4	C6	111.706
O2	C1	O3	125.420	O2	C1	O4	125.420
O3	C1	O4	109.159	O3	C5	C6	103.714
O3	C5	H7	109.821	O3	C5	H8	109.821
O4	C6	C5	103.714	O4	C6	H9	109.821
O4	C6	H10	109.821	C5	C6	H9	112.341
C5	C6	H10	112.341	C6	C5	H7	112.341
C6	C5	H8	112.341	H7	C5	H8	108.703
H9	C6	H10	108.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.723
2	O	-0.488
3	O	-0.374
4	O	-0.374
5	C	-0.090
6	C	-0.090
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.173

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-5.862	5.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.079	0.000	0.000
y	0.000	-36.407	0.000
z	0.000	0.000	-36.450

Traceless
	x	y	z
x	4.349	0.000	0.000
y	0.000	-2.142	0.000
z	0.000	0.000	-2.207

Polar
3z²-r²	-4.413
x²-y²	4.327
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.727	0.000	0.000
y	0.000	5.766	0.000
z	0.000	0.000	7.935

<r²> (average value of r²) Å²

<r²>	128.288
(<r²>)^1/2	11.326

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-342.309835
Energy at 298.15K	-342.316453
HF Energy	-342.309835
Nuclear repulsion energy	246.810097

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3018	8.40
2	A	3098	2951	29.21
3	A	1944	1852	707.07
4	A	1554	1480	0.30
5	A	1418	1350	0.81
6	A	1269	1209	17.73
7	A	1179	1123	25.62
8	A	1143	1089	205.93
9	A	987	940	14.18
10	A	924	881	2.09
11	A	729	695	3.72
12	A	191	182	0.47
13	B	3180	3030	18.92
14	B	3099	2952	30.04
15	B	1542	1469	11.10
16	B	1433	1366	50.51
17	B	1261	1201	7.38
18	B	1192	1135	265.72
19	B	1096	1044	23.53
20	B	918	874	0.56
21	B	781	744	26.51
22	B	709	675	1.82
23	B	527	502	0.37
24	B	194	185	1.82

Unscaled Zero Point Vibrational Energy (zpe) 16767.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 15972.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVDZ

A	B	C
0.27030	0.12854	0.09091

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.851
O2	0.000	0.000	2.037
O3	0.000	1.115	0.061
O4	0.000	-1.115	0.061
C5	0.227	0.728	-1.287
C6	-0.227	-0.728	-1.287
H7	-0.355	1.369	-1.950
H8	1.294	0.826	-1.517
H9	0.355	-1.369	-1.950
H10	-1.294	-0.826	-1.517

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1852	1.3664	1.3664	2.2701	2.2701	3.1377	2.8221	3.1377	2.8221
O2	1.1852		2.2683	2.2683	3.4098	3.4098	4.2297	3.8708	4.2297	3.8708
O3	1.3664	2.2683		2.2293	1.4206	2.2941	2.0576	2.0608	3.2150	2.8159
O4	1.3664	2.2683	2.2293		2.2941	1.4206	3.2150	2.8159	2.0576	2.0608
C5	2.2701	3.4098	1.4206	2.2941		1.5247	1.0904	1.0958	2.2025	2.1861
C6	2.2701	3.4098	2.2941	1.4206	1.5247		2.2025	2.1861	1.0904	1.0958
H7	3.1377	4.2297	2.0576	3.2150	1.0904	2.2025		1.7893	2.8281	2.4257
H8	2.8221	3.8708	2.0608	2.8159	1.0958	2.1861	1.7893		2.4257	3.0698
H9	3.1377	4.2297	3.2150	2.0576	2.2025	1.0904	2.8281	2.4257		1.7893
H10	2.8221	3.8708	2.8159	2.0608	2.1861	1.0958	2.4257	3.0698	1.7893

picture of Ethylene carbonate state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	109.067	C1	O4	C6	109.067
O2	C1	O3	125.338	O2	C1	O4	125.338
O3	C1	O4	109.325	O3	C5	C6	102.266
O3	C5	H7	109.357	O3	C5	H8	109.281
O4	C6	C5	102.266	O4	C6	H9	109.357
O4	C6	H10	109.281	C5	C6	H9	113.718
C5	C6	H10	112.034	C6	C5	H7	113.718
C6	C5	H8	112.034	H7	C5	H8	109.860
H9	C6	H10	109.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.735
2	O	-0.495
3	O	-0.375
4	O	-0.375
5	C	-0.096
6	C	-0.096
7	H	0.176
8	H	0.174
9	H	0.176
10	H	0.174

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-5.801	5.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.124	0.345	0.000
y	0.345	-36.456	0.000
z	0.000	0.000	-36.260

Traceless
	x	y	z
x	4.234	0.345	0.000
y	0.345	-2.264	0.000
z	0.000	0.000	-1.970

Polar
3z²-r²	-3.940
x²-y²	4.332
xy	0.345
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.828	0.130	0.000
y	0.130	5.741	0.000
z	0.000	0.000	7.928

<r²> (average value of r²) Å²

<r²>	127.291
(<r²>)^1/2	11.282

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

using model chemistry: wB97X-D/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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All results from a given calculation for C2H4CO3 (Ethylene carbonate)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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