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/3-21G*

	hartrees
Energy at 0K	-338.619700
Energy at 298.15K
HF Energy	-338.619700
Nuclear repulsion energy	244.162514

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	2954	31.56
2	A₁	2085	1882	664.57
3	A₁	1708	1541	3.62
4	A₁	1499	1353	0.13
5	A₁	1268	1145	268.36
6	A₁	946	854	9.82
7	A₁	854	771	31.41
8	A₁	764	690	2.17
9	A₂	3302	2981	0.00
10	A₂	1381	1246	0.00
11	A₂	1248	1127	0.00
12	A₂	176i	158i	0.00
13	B₁	3326	3002	40.71
14	B₁	1368	1234	1.48
15	B₁	929	838	3.75
16	B₁	818	739	64.90
17	B₁	111	100	5.21
18	B₂	3262	2944	27.42
19	B₂	1693	1528	1.52
20	B₂	1539	1389	1.94
21	B₂	1262	1139	3.88
22	B₂	1062	959	349.81
23	B₂	804	725	0.01
24	B₂	532	480	0.01

Unscaled Zero Point Vibrational Energy (zpe) 17428.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15730.7 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/3-21G*

A	B	C
0.26177	0.12578	0.08773

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.890
O2	0.000	0.000	2.066
O3	0.000	1.130	0.056
O4	0.000	-1.130	0.056
C5	0.000	0.785	-1.305
C6	0.000	-0.785	-1.305
H7	-0.882	1.185	-1.778
H8	0.882	1.185	-1.778
H9	0.882	-1.185	-1.778
H10	-0.882	-1.185	-1.778

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1758	1.4041	1.4041	2.3307	2.3307	3.0492	3.0492	3.0492	3.0492
O2	1.1758		2.3053	2.3053	3.4606	3.4606	4.1175	4.1175	4.1175	4.1175
O3	1.4041	2.3053		2.2596	1.4041	2.3489	2.0357	2.0357	3.0819	3.0819
O4	1.4041	2.3053	2.2596		2.3489	1.4041	3.0819	3.0819	2.0357	2.0357
C5	2.3307	3.4606	1.4041	2.3489		1.5691	1.0775	1.0775	2.2089	2.2089
C6	2.3307	3.4606	2.3489	1.4041	1.5691		2.2089	2.2089	1.0775	1.0775
H7	3.0492	4.1175	2.0357	3.0819	1.0775	2.2089		1.7631	2.9535	2.3695
H8	3.0492	4.1175	2.0357	3.0819	1.0775	2.2089	1.7631		2.3695	2.9535
H9	3.0492	4.1175	3.0819	2.0357	2.2089	1.0775	2.9535	2.3695		1.7631
H10	3.0492	4.1175	3.0819	2.0357	2.2089	1.0775	2.3695	2.9535	1.7631

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	112.188	C1	O4	C6	112.188
O2	C1	O3	126.423	O2	C1	O4	126.423
O3	C1	O4	107.155	O3	C5	C6	104.234
O3	C5	H7	109.526	O3	C5	H8	109.526
O4	C6	C5	104.234	O4	C6	H9	109.526
O4	C6	H10	109.526	C5	C6	H9	111.802
C5	C6	H10	111.802	C6	C5	H7	111.802
C6	C5	H8	111.802	H7	C5	H8	109.792
H9	C6	H10	109.792

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	1.174
2	O	-0.574
3	O	-0.675
4	O	-0.675
5	C	-0.116
6	C	-0.116
7	H	0.245
8	H	0.245
9	H	0.245
10	H	0.245

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	-5.594	5.594
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.071	0.000	0.000
y	0.000	-38.345	0.000
z	0.000	0.000	-35.729

Traceless
	x	y	z
x	4.966	0.000	0.000
y	0.000	-4.444	0.000
z	0.000	0.000	-0.521

Polar
3z²-r²	-1.042
x²-y²	6.273
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	3.404	0.000	0.000
y	0.000	4.129	0.000
z	0.000	0.000	6.274

<r²> (average value of r²) Å²

<r²>	130.642
(<r²>)^1/2	11.430

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-338.620098
Energy at 298.15K	-338.626422
HF Energy	-338.620098
Nuclear repulsion energy	244.576549

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3321	2998	8.61
2	A	3258	2940	18.39
3	A	2089	1886	647.56
4	A	1700	1534	3.83
5	A	1508	1362	3.76
6	A	1376	1242	17.39
7	A	1274	1150	121.04
8	A	1237	1116	120.07
9	A	953	860	4.97
10	A	852	769	33.33
11	A	762	688	2.55
12	A	51	46	0.57
13	B	3335	3010	29.37
14	B	3257	2940	38.89
15	B	1689	1525	2.13
16	B	1538	1388	1.64
17	B	1370	1236	3.24
18	B	1246	1125	5.62
19	B	1065	961	324.04
20	B	969	874	17.65
21	B	824	744	66.42
22	B	745	672	1.41
23	B	532	480	0.00
24	B	123	111	5.02

Unscaled Zero Point Vibrational Energy (zpe) 17535.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15827.4 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/3-21G*

A	B	C
0.26292	0.12610	0.08865

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

Geometric Data calculated at HF/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.886
O2	0.000	0.000	2.062
O3	0.000	1.130	0.048
O4	0.000	-1.130	0.048
C5	0.176	0.759	-1.297
C6	-0.176	-0.759	-1.297
H7	-0.485	1.337	-1.918
H8	1.201	0.924	-1.591
H9	0.485	-1.337	-1.918
H10	-1.201	-0.924	-1.591

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1756	1.4070	1.4070	2.3183	2.3183	3.1450	2.9038	3.1450	2.9038
O2	1.1756		2.3091	2.3091	3.4483	3.4483	4.2270	3.9545	4.2270	3.9545
O3	1.4070	2.3091		2.2602	1.4070	2.3256	2.0362	2.0424	3.1925	2.8895
O4	1.4070	2.3091	2.2602		2.3256	1.4070	3.1925	2.8895	2.0362	2.0424
C5	2.3183	3.4483	1.4070	2.3256		1.5573	1.0758	1.0795	2.2078	2.1941
C6	2.3183	3.4483	2.3256	1.4070	1.5573		2.2078	2.1941	1.0758	1.0795
H7	3.1450	4.2270	2.0362	3.1925	1.0758	2.2078		1.7668	2.8451	2.3950
H8	2.9038	3.9545	2.0424	2.8895	1.0795	2.1941	1.7668		2.3950	3.0314
H9	3.1450	4.2270	3.1925	2.0362	2.2078	1.0758	2.8451	2.3950		1.7668
H10	2.9038	3.9545	2.8895	2.0424	2.1941	1.0795	2.3950	3.0314	1.7668

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	110.950	C1	O4	C6	110.950
O2	C1	O3	126.560	O2	C1	O4	126.560
O3	C1	O4	106.879	O3	C5	C6	103.243
O3	C5	H7	109.476	O3	C5	H8	109.752
O4	C6	C5	103.243	O4	C6	H9	109.476
O4	C6	H10	109.752	C5	C6	H9	112.681
C5	C6	H10	111.342	C6	C5	H7	112.681
C6	C5	H8	111.342	H7	C5	H8	110.119
H9	C6	H10	110.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	1.171
2	O	-0.573
3	O	-0.672
4	O	-0.672
5	C	-0.117
6	C	-0.117
7	H	0.249
8	H	0.242
9	H	0.249
10	H	0.242

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	-5.543	5.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.097	0.282	0.000
y	0.282	-38.380	0.000
z	0.000	0.000	-35.593

Traceless
	x	y	z
x	4.890	0.282	0.000
y	0.282	-4.535	0.000
z	0.000	0.000	-0.355

Polar
3z²-r²	-0.709
x²-y²	6.283
xy	0.282
xz	0.000
yz	0.000

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

	x	y	z
x	3.455	0.094	0.000
y	0.094	4.082	0.000
z	0.000	0.000	6.269

<r²> (average value of r²) Å²

<r²>	129.815
(<r²>)^1/2	11.394

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

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

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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