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 PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.158419
Energy at 298.15K
HF Energy	-342.158419
Nuclear repulsion energy	243.910346

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2943	63.40
2	A₁	1856	1835	583.70
3	A₁	1492	1475	0.59
4	A₁	1340	1325	0.08
5	A₁	1140	1127	210.49
6	A₁	927	917	7.97
7	A₁	794	785	38.24
8	A₁	700	692	0.65
9	A₂	2997	2963	0.00
10	A₂	1214	1200	0.00
11	A₂	1126	1113	0.00
12	A₂	165i	163i	0.00
13	B₁	3021	2987	37.04
14	B₁	1224	1210	1.58
15	B₁	832	823	0.16
16	B₁	724	716	15.16
17	B₁	147	145	1.39
18	B₂	2970	2936	22.04
19	B₂	1480	1464	4.47
20	B₂	1357	1342	8.92
21	B₂	1133	1121	0.58
22	B₂	983	972	280.85
23	B₂	718	710	5.36
24	B₂	485	480	0.56

Unscaled Zero Point Vibrational Energy (zpe) 15734.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15557.8 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.25930	0.12665	0.08795

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.872
O2	0.000	0.000	2.064
O3	0.000	1.141	0.058
O4	0.000	-1.141	0.058
C5	0.000	0.776	-1.295
C6	0.000	-0.776	-1.295
H7	-0.894	1.192	-1.782
H8	0.894	1.192	-1.782
H9	0.894	-1.192	-1.782
H10	-0.894	-1.192	-1.782

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1916	1.4014	1.4014	2.3023	2.3023	3.0443	3.0443	3.0443	3.0443
O2	1.1916		2.3076	2.3076	3.4477	3.4477	4.1249	4.1249	4.1249	4.1249
O3	1.4014	2.3076		2.2810	1.4014	2.3460	2.0465	2.0465	3.1028	3.1028
O4	1.4014	2.3076	2.2810		2.3460	1.4014	3.1028	3.1028	2.0465	2.0465
C5	2.3023	3.4477	1.4014	2.3460		1.5519	1.0996	1.0996	2.2158	2.2158
C6	2.3023	3.4477	2.3460	1.4014	1.5519		2.2158	2.2158	1.0996	1.0996
H7	3.0443	4.1249	2.0465	3.1028	1.0996	2.2158		1.7870	2.9798	2.3845
H8	3.0443	4.1249	2.0465	3.1028	1.0996	2.2158	1.7870		2.3845	2.9798
H9	3.0443	4.1249	3.1028	2.0465	2.2158	1.0996	2.9798	2.3845		1.7870
H10	3.0443	4.1249	3.1028	2.0465	2.2158	1.0996	2.3845	2.9798	1.7870

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	110.450	C1	O4	C6	110.450
O2	C1	O3	125.529	O2	C1	O4	125.529
O3	C1	O4	108.943	O3	C5	C6	105.078
O3	C5	H7	109.231	O3	C5	H8	109.231
O4	C6	C5	105.078	O4	C6	H9	109.231
O4	C6	H10	109.231	C5	C6	H9	112.247
C5	C6	H10	112.247	C6	C5	H7	112.247
C6	C5	H8	112.247	H7	C5	H8	108.699
H9	C6	H10	108.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.345
2	O	-0.438
3	O	-0.263
4	O	-0.263
5	C	-0.120
6	C	-0.120
7	H	0.215
8	H	0.215
9	H	0.215
10	H	0.215

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	-4.757	4.757
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.573	0.000	0.000
y	0.000	-36.424	0.000
z	0.000	0.000	-36.574

Traceless
	x	y	z
x	3.926	0.000	0.000
y	0.000	-1.850	0.000
z	0.000	0.000	-2.076

Polar
3z²-r²	-4.151
x²-y²	3.851
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	5.423	0.000	0.000
y	0.000	6.902	0.000
z	0.000	0.000	9.057

<r²> (average value of r²) Å²

<r²>	130.436
(<r²>)^1/2	11.421

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.159037
Energy at 298.15K	-342.165294
HF Energy	-342.159037
Nuclear repulsion energy	244.411261

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3027	2993	19.93
2	A	2951	2917	33.95
3	A	1859	1838	570.45
4	A	1480	1463	0.76
5	A	1343	1328	1.40
6	A	1215	1202	15.29
7	A	1147	1134	105.29
8	A	1104	1091	87.11
9	A	931	920	3.78
10	A	789	780	40.93
11	A	697	689	0.85
12	A	127	126	0.32
13	B	3037	3003	20.74
14	B	2958	2924	43.80
15	B	1472	1456	5.73
16	B	1348	1333	7.48
17	B	1223	1209	3.92
18	B	1115	1102	2.62
19	B	978	967	248.21
20	B	860	850	21.32
21	B	731	723	15.38
22	B	662	655	1.95
23	B	485	480	0.78
24	B	155	153	1.25

Unscaled Zero Point Vibrational Energy (zpe) 15845.3 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15667.8 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.26068	0.12704	0.08905

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.059
O3	0.000	1.141	0.048
O4	0.000	-1.141	0.048
C5	0.188	0.746	-1.287
C6	-0.188	-0.746	-1.287
H7	-0.457	1.349	-1.938
H8	1.240	0.906	-1.572
H9	0.457	-1.349	-1.938
H10	-1.240	-0.906	-1.572

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1912	1.4047	1.4047	2.2877	2.2877	3.1467	2.8835	3.1467	2.8835
O2	1.1912		2.3119	2.3119	3.4330	3.4330	4.2432	3.9430	4.2432	3.9430
O3	1.4047	2.3119		2.2815	1.4047	2.3186	2.0486	2.0542	3.2176	2.8905
O4	1.4047	2.3119	2.2815		2.3186	1.4047	3.2176	2.8905	2.0486	2.0542
C5	2.2877	3.4330	1.4047	2.3186		1.5379	1.0972	1.1025	2.2102	2.2023
C6	2.2877	3.4330	2.3186	1.4047	1.5379		2.2102	2.2023	1.0972	1.1025
H7	3.1467	4.2432	2.0486	3.2176	1.0972	2.2102		1.7920	2.8490	2.4153
H8	2.8835	3.9430	2.0542	2.8905	1.1025	2.2023	1.7920		2.4153	3.0723
H9	3.1467	4.2432	3.2176	2.0486	2.2102	1.0972	2.8490	2.4153		1.7920
H10	2.8835	3.9430	2.8905	2.0542	2.2023	1.1025	2.4153	3.0723	1.7920

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	109.035	C1	O4	C6	109.035
O2	C1	O3	125.699	O2	C1	O4	125.699
O3	C1	O4	108.601	O3	C5	C6	103.894
O3	C5	H7	109.315	O3	C5	H8	109.440
O4	C6	C5	103.894	O4	C6	H9	109.315
O4	C6	H10	109.440	C5	C6	H9	112.948
C5	C6	H10	111.979	C6	C5	H7	112.948
C6	C5	H8	111.979	H7	C5	H8	109.103
H9	C6	H10	109.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.373
2	O	-0.449
3	O	-0.277
4	O	-0.277
5	C	-0.130
6	C	-0.130
7	H	0.244
8	H	0.201
9	H	0.244
10	H	0.201

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	-4.718	4.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.684	0.233	0.000
y	0.233	-36.456	0.000
z	0.000	0.000	-36.359

Traceless
	x	y	z
x	3.724	0.233	0.000
y	0.233	-1.935	0.000
z	0.000	0.000	-1.789

Polar
3z²-r²	-3.578
x²-y²	3.772
xy	0.233
xz	0.000
yz	0.000

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

	x	y	z
x	5.562	0.183	0.000
y	0.183	6.833	0.000
z	0.000	0.000	9.013

<r²> (average value of r²) Å²

<r²>	129.458
(<r²>)^1/2	11.378

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

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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