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 HF/CEP-31G*

	hartrees
Energy at 0K	-65.891490
Energy at 298.15K
HF Energy	-65.891490
Nuclear repulsion energy	133.665588

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	2946	100.96
2	A₁	2097	1883	908.83
3	A₁	1691	1518	6.65
4	A₁	1552	1394	13.66
5	A₁	1368	1228	336.41
6	A₁	1029	924	18.29
7	A₁	918	825	34.37
8	A₁	781	701	2.50
9	A₂	3307	2970	0.00
10	A₂	1362	1223	0.00
11	A₂	1271	1142	0.00
12	A₂	187i	168i	0.00
13	B₁	3332	2992	108.57
14	B₁	1375	1235	4.69
15	B₁	913	820	5.12
16	B₁	855	768	47.48
17	B₁	118	106	2.06
18	B₂	3267	2934	45.93
19	B₂	1676	1505	5.18
20	B₂	1551	1393	47.57
21	B₂	1337	1201	8.52
22	B₂	1184	1063	362.85
23	B₂	819	736	0.08
24	B₂	551	495	0.48

Unscaled Zero Point Vibrational Energy (zpe) 17723.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15915.9 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 HF/CEP-31G*

A	B	C
0.26567	0.13032	0.09039

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.035
O3	0.000	1.119	0.057
O4	0.000	-1.119	0.057
C5	0.000	0.778	-1.276
C6	0.000	-0.778	-1.276
H7	-0.885	1.189	-1.757
H8	0.885	1.189	-1.757
H9	0.885	-1.189	-1.757
H10	-0.885	-1.189	-1.757

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1771	1.3766	1.3766	2.2719	2.2719	3.0061	3.0061	3.0061	3.0061
O2	1.1771		2.2731	2.2731	3.4019	3.4019	4.0718	4.0718	4.0718	4.0718
O3	1.3766	2.2731		2.2387	1.3766	2.3188	2.0195	2.0195	3.0666	3.0666
O4	1.3766	2.2731	2.2387		2.3188	1.3766	3.0666	3.0666	2.0195	2.0195
C5	2.2719	3.4019	1.3766	2.3188		1.5553	1.0877	1.0877	2.2097	2.2097
C6	2.2719	3.4019	2.3188	1.3766	1.5553		2.2097	2.2097	1.0877	1.0877
H7	3.0061	4.0718	2.0195	3.0666	1.0877	2.2097		1.7692	2.9646	2.3788
H8	3.0061	4.0718	2.0195	3.0666	1.0877	2.2097	1.7692		2.3788	2.9646
H9	3.0061	4.0718	3.0666	2.0195	2.2097	1.0877	2.9646	2.3788		1.7692
H10	3.0061	4.0718	3.0666	2.0195	2.2097	1.0877	2.3788	2.9646	1.7692

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	111.220	C1	O4	C6	111.220
O2	C1	O3	125.594	O2	C1	O4	125.594
O3	C1	O4	108.812	O3	C5	C6	104.374
O3	C5	H7	109.514	O3	C5	H8	109.514
O4	C6	C5	104.374	O4	C6	H9	109.514
O4	C6	H10	109.514	C5	C6	H9	112.247
C5	C6	H10	112.247	C6	C5	H7	112.247
C6	C5	H8	112.247	H7	C5	H8	108.836
H9	C6	H10	108.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	0.175
2	O	-0.162
3	O	-0.222
4	O	-0.222
5	C	-0.068
6	C	-0.068
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142

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	-5.495	5.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.851	0.000	0.000
y	0.000	-36.927	0.000
z	0.000	0.000	-36.613

Traceless
	x	y	z
x	4.919	0.000	0.000
y	0.000	-2.696	0.000
z	0.000	0.000	-2.223

Polar
3z²-r²	-4.447
x²-y²	5.076
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	3.878	0.000	0.000
y	0.000	4.763	0.000
z	0.000	0.000	6.464

<r²> (average value of r²) Å²

<r²>	103.829
(<r²>)^1/2	10.190

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-65.891950
Energy at 298.15K	-65.898410
HF Energy	-65.891950
Nuclear repulsion energy	133.900038

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3324	2985	31.52
2	A	3266	2933	59.91
3	A	2101	1886	892.65
4	A	1683	1511	7.39
5	A	1556	1397	22.00
6	A	1366	1227	40.01
7	A	1361	1222	262.08
8	A	1265	1136	21.57
9	A	1026	921	9.70
10	A	917	823	38.12
11	A	778	699	2.79
12	A	78	70	0.48
13	B	3339	2999	84.75
14	B	3262	2929	71.35
15	B	1671	1500	5.75
16	B	1544	1387	44.63
17	B	1380	1240	9.85
18	B	1318	1183	9.10
19	B	1181	1060	350.90
20	B	962	864	4.03
21	B	861	773	49.04
22	B	756	679	1.30
23	B	551	495	0.40
24	B	128	115	1.87

Unscaled Zero Point Vibrational Energy (zpe) 17836.3 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 16017.0 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 HF/CEP-31G*

A	B	C
0.26674	0.13069	0.09132

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.854
O2	0.000	0.000	2.031
O3	0.000	1.119	0.049
O4	0.000	-1.119	0.049
C5	0.170	0.754	-1.269
C6	-0.170	-0.754	-1.269
H7	-0.496	1.339	-1.897
H8	1.200	0.939	-1.572
H9	0.496	-1.339	-1.897
H10	-1.200	-0.939	-1.572

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1770	1.3785	1.3785	2.2598	2.2598	3.0998	2.8653	3.0998	2.8653
O2	1.1770		2.2761	2.2761	3.3898	3.3898	4.1798	3.9124	4.1798	3.9124
O3	1.3785	2.2761		2.2382	1.3785	2.2972	2.0207	2.0254	3.1742	2.8819
O4	1.3785	2.2761	2.2382		2.2972	1.3785	3.1742	2.8819	2.0207	2.0254
C5	2.2598	3.3898	1.3785	2.2972		1.5463	1.0859	1.0899	2.2093	2.1990
C6	2.2598	3.3898	2.2972	1.3785	1.5463		2.2093	2.1990	1.0859	1.0899
H7	3.0998	4.1798	2.0207	3.1742	1.0859	2.2093		1.7728	2.8551	2.4059
H8	2.8653	3.9124	2.0254	2.8819	1.0899	2.1990	1.7728		2.4059	3.0477
H9	3.0998	4.1798	3.1742	2.0207	2.2093	1.0859	2.8551	2.4059		1.7728
H10	2.8653	3.9124	2.8819	2.0254	2.1990	1.0899	2.4059	3.0477	1.7728

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	110.099	C1	O4	C6	110.099
O2	C1	O3	125.727	O2	C1	O4	125.727
O3	C1	O4	108.546	O3	C5	C6	103.366
O3	C5	H7	109.588	O3	C5	H8	109.723
O4	C6	C5	103.366	O4	C6	H9	109.588
O4	C6	H10	109.723	C5	C6	H9	112.977
C5	C6	H10	111.892	C6	C5	H7	112.977
C6	C5	H8	111.892	H7	C5	H8	109.137
H9	C6	H10	109.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	0.172
2	O	-0.159
3	O	-0.228
4	O	-0.228
5	C	-0.064
6	C	-0.064
7	H	0.164
8	H	0.122
9	H	0.164
10	H	0.122

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	-5.455	5.455
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.919	0.224	0.000
y	0.224	-36.924	0.000
z	0.000	0.000	-36.449

Traceless
	x	y	z
x	4.767	0.224	0.000
y	0.224	-2.740	0.000
z	0.000	0.000	-2.027

Polar
3z²-r²	-4.055
x²-y²	5.005
xy	0.224
xz	0.000
yz	0.000

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

	x	y	z
x	3.948	0.132	0.000
y	0.132	4.720	0.000
z	0.000	0.000	6.461

<r²> (average value of r²) Å²

<r²>	103.185
(<r²>)^1/2	10.158

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

using model chemistry: HF/CEP-31G*

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: HF/CEP-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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