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	-65.699032
Energy at 298.15K
HF Energy	-65.699032
Nuclear repulsion energy	131.245854

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	3312	2985	81.85
2	A₁	1946	1754	766.53
3	A₁	1688	1522	0.42
4	A₁	1519	1369	0.00
5	A₁	1278	1152	290.28
6	A₁	1013	913	23.80
7	A₁	844	761	36.25
8	A₁	742	669	2.46
9	A₂	3355	3024	0.00
10	A₂	1359	1225	0.00
11	A₂	1266	1141	0.00
12	A₂	167i	150i	0.00
13	B₁	3380	3046	87.87
14	B₁	1354	1221	4.89
15	B₁	930	838	0.90
16	B₁	786	709	72.01
17	B₁	122	110	6.15
18	B₂	3298	2973	33.62
19	B₂	1675	1510	5.12
20	B₂	1534	1383	6.57
21	B₂	1256	1132	2.60
22	B₂	1075	969	381.31
23	B₂	803	724	0.17
24	B₂	512	461	0.52

Unscaled Zero Point Vibrational Energy (zpe) 17438.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 15719.5 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 HF/CEP-31G

A	B	C
0.25951	0.12390	0.08657

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	0.891
O2	0.000	0.000	2.087
O3	0.000	1.137	0.053
O4	0.000	-1.137	0.053
C5	0.000	0.783	-1.314
C6	0.000	-0.783	-1.314
H7	-0.884	1.197	-1.782
H8	0.884	1.197	-1.782
H9	0.884	-1.197	-1.782
H10	-0.884	-1.197	-1.782

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1959	1.4118	1.4118	2.3394	2.3394	3.0588	3.0588	3.0588	3.0588
O2	1.1959		2.3295	2.3295	3.4893	3.4893	4.1447	4.1447	4.1447	4.1447
O3	1.4118	2.3295		2.2730	1.4118	2.3565	2.0376	2.0376	3.0972	3.0972
O4	1.4118	2.3295	2.2730		2.3565	1.4118	3.0972	3.0972	2.0376	2.0376
C5	2.3394	3.4893	1.4118	2.3565		1.5663	1.0822	1.0822	2.2182	2.2182
C6	2.3394	3.4893	2.3565	1.4118	1.5663		2.2182	2.2182	1.0822	1.0822
H7	3.0588	4.1447	2.0376	3.0972	1.0822	2.2182		1.7671	2.9753	2.3937
H8	3.0588	4.1447	2.0376	3.0972	1.0822	2.2182	1.7671		2.3937	2.9753
H9	3.0588	4.1447	3.0972	2.0376	2.2182	1.0822	2.9753	2.3937		1.7671
H10	3.0588	4.1447	3.0972	2.0376	2.2182	1.0822	2.3937	2.9753	1.7671

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	111.893	C1	O4	C6	111.893
O2	C1	O3	126.388	O2	C1	O4	126.388
O3	C1	O4	107.223	O3	C5	C6	104.495
O3	C5	H7	108.858	O3	C5	H8	108.858
O4	C6	C5	104.495	O4	C6	H9	108.858
O4	C6	H10	108.858	C5	C6	H9	112.475
C5	C6	H10	112.475	C6	C5	H7	112.475
C6	C5	H8	112.475	H7	C5	H8	109.469
H9	C6	H10	109.469

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.247
2	O	-0.142
3	O	-0.314
4	O	-0.314
5	C	-0.068
6	C	-0.068
7	H	0.165
8	H	0.165
9	H	0.165
10	H	0.165

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	-6.463	6.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.242	0.000	0.000
y	0.000	-39.512	0.000
z	0.000	0.000	-37.422

Traceless
	x	y	z
x	6.225	0.000	0.000
y	0.000	-4.681	0.000
z	0.000	0.000	-1.545

Polar
3z²-r²	-3.089
x²-y²	7.271
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	3.551	0.000	0.000
y	0.000	4.545	0.000
z	0.000	0.000	6.773

<r²> (average value of r²) Å²

<r²>	107.827
(<r²>)^1/2	10.384

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-65.699234
Energy at 298.15K
HF Energy	-65.699234
Nuclear repulsion energy	131.386265

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	3364	3033	13.94
2	A	3303	2977	61.29
3	A	1949	1756	756.48
4	A	1683	1517	0.51
5	A	1521	1371	1.18
6	A	1358	1224	15.93
7	A	1286	1160	136.77
8	A	1253	1129	137.18
9	A	1014	914	17.70
10	A	843	760	37.16
11	A	740	667	2.68
12	A	37i	34i	0.61
13	B	3383	3050	74.70
14	B	3295	2970	48.39
15	B	1673	1508	5.95
16	B	1531	1380	5.96
17	B	1355	1221	6.90
18	B	1247	1124	4.62
19	B	1077	971	366.04
20	B	955	861	7.86
21	B	791	713	69.36
22	B	767	691	3.00
23	B	513	462	0.48
24	B	129	116	5.76

Unscaled Zero Point Vibrational Energy (zpe) 17494.5 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 15769.5 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 HF/CEP-31G

A	B	C
0.26009	0.12413	0.08715

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	0.888
O2	0.000	0.000	2.084
O3	0.000	1.137	0.048
O4	0.000	-1.137	0.048
C5	0.142	0.767	-1.309
C6	-0.142	-0.767	-1.309
H7	-0.569	1.327	-1.899
H8	1.149	0.999	-1.635
H9	0.569	-1.327	-1.899
H10	-1.149	-0.999	-1.635

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1958	1.4134	1.4134	2.3312	2.3312	3.1392	2.9473	3.1392	2.9473
O2	1.1958		2.3316	2.3316	3.4811	3.4811	4.2368	4.0189	4.2368	4.0189
O3	1.4134	2.3316		2.2733	1.4134	2.3421	2.0376	2.0431	3.1916	2.9520
O4	1.4134	2.3316	2.2733		2.3421	1.4134	3.1916	2.9520	2.0376	2.0431
C5	2.3312	3.4811	1.4134	2.3421		1.5604	1.0809	1.0838	2.2175	2.2119
C6	2.3312	3.4811	2.3421	1.4134	1.5604		2.2175	2.2119	1.0809	1.0838
H7	3.1392	4.2368	2.0376	3.1916	1.0809	2.2175		1.7692	2.8882	2.4116
H8	2.9473	4.0189	2.0431	2.9520	1.0838	2.2119	1.7692		2.4116	3.0450
H9	3.1392	4.2368	3.1916	2.0376	2.2175	1.0809	2.8882	2.4116		1.7692
H10	2.9473	4.0189	2.9520	2.0431	2.2119	1.0838	2.4116	3.0450	1.7692

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	111.117	C1	O4	C6	111.117
O2	C1	O3	126.465	O2	C1	O4	126.465
O3	C1	O4	107.069	O3	C5	C6	103.812
O3	C5	H7	108.827	O3	C5	H8	109.095
O4	C6	C5	103.812	O4	C6	H9	108.827
O4	C6	H10	109.095	C5	C6	H9	112.931
C5	C6	H10	112.294	C6	C5	H7	112.931
C6	C5	H8	112.294	H7	C5	H8	109.636
H9	C6	H10	109.636

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.245
2	O	-0.138
3	O	-0.316
4	O	-0.316
5	C	-0.067
6	C	-0.067
7	H	0.179
8	H	0.152
9	H	0.179
10	H	0.152

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	-6.423	6.423
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.278	0.323	0.000
y	0.323	-39.527	0.000
z	0.000	0.000	-37.298

Traceless
	x	y	z
x	6.135	0.323	0.000
y	0.323	-4.740	0.000
z	0.000	0.000	-1.396

Polar
3z²-r²	-2.791
x²-y²	7.250
xy	0.323
xz	0.000
yz	0.000

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

	x	y	z
x	3.601	0.103	0.000
y	0.103	4.520	0.000
z	0.000	0.000	6.778

<r²> (average value of r²) Å²

<r²>	107.397
(<r²>)^1/2	10.363

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)