CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-337.388146
Energy at 298.15K
HF Energy	-337.272525
Nuclear repulsion energy	236.247031

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 B2PLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3340	3340	6.43
2	A₁	1910	1910	170.05
3	A₁	1693	1693	2.79
4	A₁	1457	1457	2.16
5	A₁	1217	1217	66.17
6	A₁	1033	1033	9.13
7	A₁	826	826	18.48
8	A₁	687	687	0.03
9	A₂	3440	3440	0.00
10	A₂	1331	1331	0.00
11	A₂	1193	1193	0.00
12	A₂	81i	81i	0.00
13	B₁	3448	3448	4.38
14	B₁	1289	1289	3.39
15	B₁	897	897	0.26
16	B₁	601	601	12.37
17	B₁	114	114	1.99
18	B₂	3337	3337	2.50
19	B₂	1683	1683	0.00
20	B₂	1487	1487	2.29
21	B₂	1245	1245	65.73
22	B₂	1094	1094	114.47
23	B₂	771	771	0.08
24	B₂	462	462	0.96

Unscaled Zero Point Vibrational Energy (zpe) 17235.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17235.5 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 B2PLYP/STO-3G

A	B	C
0.23940	0.12031	0.08264

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.880
O2	0.000	0.000	2.122
O3	0.000	1.206	0.065
O4	0.000	-1.206	0.065
C5	0.000	0.788	-1.329
C6	0.000	-0.788	-1.329
H7	-0.901	1.193	-1.836
H8	0.901	1.193	-1.836
H9	0.901	-1.193	-1.836
H10	-0.901	-1.193	-1.836

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2417	1.4553	1.4553	2.3460	2.3460	3.1004	3.1004	3.1004	3.1004
O2	1.2417		2.3842	2.3842	3.5401	3.5401	4.2308	4.2308	4.2308	4.2308
O3	1.4553	2.3842		2.4110	1.4553	2.4329	2.1034	2.1034	3.1905	3.1905
O4	1.4553	2.3842	2.4110		2.4329	1.4553	3.1905	3.1905	2.1034	2.1034
C5	2.3460	3.5401	1.4553	2.4329		1.5766	1.1100	1.1100	2.2350	2.2350
C6	2.3460	3.5401	2.4329	1.4553	1.5766		2.2350	2.2350	1.1100	1.1100
H7	3.1004	4.2308	2.1034	3.1905	1.1100	2.2350		1.8017	2.9905	2.3868
H8	3.1004	4.2308	2.1034	3.1905	1.1100	2.2350	1.8017		2.3868	2.9905
H9	3.1004	4.2308	3.1905	2.1034	2.2350	1.1100	2.9905	2.3868		1.8017
H10	3.1004	4.2308	3.1905	2.1034	2.2350	1.1100	2.3868	2.9905	1.8017

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	107.412	C1	O4	C6	107.412
O2	C1	O3	124.072	O2	C1	O4	124.072
O3	C1	O4	111.857	O3	C5	C6	106.659
O3	C5	H7	109.421	O3	C5	H8	109.421
O4	C6	C5	106.659	O4	C6	H9	109.421
O4	C6	H10	109.421	C5	C6	H9	111.405
C5	C6	H10	111.405	C6	C5	H7	111.405
C6	C5	H8	111.405	H7	C5	H8	108.495
H9	C6	H10	108.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.286
2	O	-0.195
3	O	-0.176
4	O	-0.176
5	C	-0.037
6	C	-0.037
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083

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	-3.439	3.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.670	0.000	0.000
y	0.000	-33.630	0.000
z	0.000	0.000	-32.407

Traceless
	x	y	z
x	3.349	0.000	0.000
y	0.000	-2.591	0.000
z	0.000	0.000	-0.757

Polar
3z²-r²	-1.515
x²-y²	3.960
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	1.973	0.000	0.000
y	0.000	3.035	0.000
z	0.000	0.000	5.329

<r²> (average value of r²) Å²

<r²>	135.000
(<r²>)^1/2	11.619

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-337.388131
Energy at 298.15K
HF Energy	-337.272457
Nuclear repulsion energy	236.179588

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 B2PLYP/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/STO-3G

A	B	C
0.23940	0.12031	0.08264

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.879
O2	0.000	0.000	2.121
O3	0.000	1.207	0.066
O4	0.000	-1.207	0.066
C5	-0.004	0.790	-1.329
C6	0.004	-0.790	-1.329
H7	-0.908	1.193	-1.830
H8	0.894	1.195	-1.842
H9	0.908	-1.193	-1.830
H10	-0.894	-1.195	-1.842

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2416	1.4555	1.4555	2.3454	2.3454	3.0970	3.1034	3.0970	3.1034
O2	1.2416		2.3835	2.3835	3.5393	3.5393	4.2264	4.2344	4.2264	4.2344
O3	1.4555	2.3835		2.4135	1.4555	2.4355	2.1023	2.1063	3.1905	3.1945
O4	1.4555	2.3835	2.4135		2.4355	1.4555	3.1905	3.1945	2.1023	2.1063
C5	2.3454	3.5393	1.4555	2.4355		1.5798	1.1100	1.1101	2.2395	2.2351
C6	2.3454	3.5393	2.4355	1.4555	1.5798		2.2395	2.2351	1.1100	1.1101
H7	3.0970	4.2264	2.1023	3.1905	1.1100	2.2395		1.8020	2.9988	2.3883
H8	3.1034	4.2344	2.1063	3.1945	1.1101	2.2351	1.8020		2.3883	2.9847
H9	3.0970	4.2264	3.1905	2.1023	2.2395	1.1100	2.9988	2.3883		1.8020
H10	3.1034	4.2344	3.1945	2.1063	2.2351	1.1101	2.3883	2.9847	1.8020

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	107.355	C1	O4	C6	107.355
O2	C1	O3	123.996	O2	C1	O4	123.996
O3	C1	O4	112.008	O3	C5	C6	106.640
O3	C5	H7	109.314	O3	C5	H8	109.631
O4	C6	C5	106.640	O4	C6	H9	109.314
O4	C6	H10	109.631	C5	C6	H9	111.527
C5	C6	H10	111.183	C6	C5	H7	111.527
C6	C5	H8	111.183	H7	C5	H8	108.514
H9	C6	H10	108.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.286
2	O	-0.195
3	O	-0.175
4	O	-0.175
5	C	-0.037
6	C	-0.037
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083

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	-3.440	3.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.672	-0.011	0.000
y	-0.011	-33.624	0.000
z	0.000	0.000	-32.410

Traceless
	x	y	z
x	3.345	-0.011	0.000
y	-0.011	-2.583	0.000
z	0.000	0.000	-0.762

Polar
3z²-r²	-1.524
x²-y²	3.952
xy	-0.011
xz	0.000
yz	0.000

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

	x	y	z
x	1.973	0.000	0.000
y	0.000	3.035	0.000
z	0.000	0.000	5.329

<r²> (average value of r²) Å²

<r²>	135.042
(<r²>)^1/2	11.621

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

using model chemistry: B2PLYP/STO-3G

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: B2PLYP/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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