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 B3PW91/STO-3G

	hartrees
Energy at 0K	-337.775137
Energy at 298.15K
HF Energy	-337.775137
Nuclear repulsion energy	236.681873

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	2932	6.02
2	A₁	1949	1725	180.75
3	A₁	1670	1478	1.22
4	A₁	1442	1276	1.46
5	A₁	1208	1069	67.41
6	A₁	1027	909	8.03
7	A₁	832	736	15.83
8	A₁	685	607	0.17
9	A₂	3409	3017	0.00
10	A₂	1312	1161	0.00
11	A₂	1179	1043	0.00
12	A₂	85i	75i	0.00
13	B₁	3418	3025	2.97
14	B₁	1276	1129	2.50
15	B₁	891	788	0.01
16	B₁	607	538	11.17
17	B₁	118	104	1.81
18	B₂	3310	2929	2.29
19	B₂	1659	1469	0.21
20	B₂	1470	1301	1.30
21	B₂	1229	1088	61.02
22	B₂	1092	966	118.11
23	B₂	764	676	0.11
24	B₂	463	409	0.82

Unscaled Zero Point Vibrational Energy (zpe) 17117.9 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 15149.3 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 B3PW91/STO-3G

A	B	C
0.24045	0.12073	0.08296

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

Geometric Data calculated at B3PW91/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	2.118
O3	0.000	1.203	0.065
O4	0.000	-1.203	0.065
C5	0.000	0.785	-1.327
C6	0.000	-0.785	-1.327
H7	-0.900	1.191	-1.834
H8	0.900	1.191	-1.834
H9	0.900	-1.191	-1.834
H10	-0.900	-1.191	-1.834

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2379	1.4532	1.4532	2.3422	2.3422	3.0975	3.0975	3.0975	3.0975
O2	1.2379		2.3794	2.3794	3.5328	3.5328	4.2243	4.2243	4.2243	4.2243
O3	1.4532	2.3794		2.4066	1.4532	2.4273	2.1017	2.1017	3.1860	3.1860
O4	1.4532	2.3794	2.4066		2.4273	1.4532	3.1860	3.1860	2.1017	2.1017
C5	2.3422	3.5328	1.4532	2.4273		1.5706	1.1103	1.1103	2.2304	2.2304
C6	2.3422	3.5328	2.4273	1.4532	1.5706		2.2304	2.2304	1.1103	1.1103
H7	3.0975	4.2243	2.1017	3.1860	1.1103	2.2304		1.8008	2.9864	2.3824
H8	3.0975	4.2243	2.1017	3.1860	1.1103	2.2304	1.8008		2.3824	2.9864
H9	3.0975	4.2243	3.1860	2.1017	2.2304	1.1103	2.9864	2.3824		1.8008
H10	3.0975	4.2243	3.1860	2.1017	2.2304	1.1103	2.3824	2.9864	1.8008

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	107.386	C1	O4	C6	107.386
O2	C1	O3	124.103	O2	C1	O4	124.103
O3	C1	O4	111.793	O3	C5	C6	106.717
O3	C5	H7	109.410	O3	C5	H8	109.410
O4	C6	C5	106.717	O4	C6	H9	109.410
O4	C6	H10	109.410	C5	C6	H9	111.446
C5	C6	H10	111.446	C6	C5	H7	111.446
C6	C5	H8	111.446	H7	C5	H8	108.379
H9	C6	H10	108.379

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.270
2	O	-0.199
3	O	-0.164
4	O	-0.164
5	C	-0.061
6	C	-0.061
7	H	0.095
8	H	0.095
9	H	0.095
10	H	0.095

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	-3.586	3.586
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.544	0.000	0.000
y	0.000	-33.310	0.000
z	0.000	0.000	-32.317

Traceless
	x	y	z
x	3.269	0.000	0.000
y	0.000	-2.379	0.000
z	0.000	0.000	-0.890

Polar
3z²-r²	-1.780
x²-y²	3.765
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	1.971	0.000	0.000
y	0.000	3.036	0.000
z	0.000	0.000	5.301

<r²> (average value of r²) Å²

<r²>	134.466
(<r²>)^1/2	11.596

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-337.775137
Energy at 298.15K
HF Energy	-337.775137
Nuclear repulsion energy	236.695971

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 B3PW91/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/STO-3G

A	B	C
0.24045	0.12073	0.08296

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.880
O2	0.000	0.000	2.117
O3	0.000	1.203	0.065
O4	0.000	-1.203	0.065
C5	0.038	0.784	-1.327
C6	-0.038	-0.784	-1.327
H7	-0.820	1.233	-1.869
H8	0.977	1.144	-1.797
H9	0.820	-1.233	-1.869
H10	-0.977	-1.144	-1.797

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2378	1.4533	1.4533	2.3416	2.3416	3.1221	3.0707	3.1221	3.0707
O2	1.2378		2.3795	2.3795	3.5323	3.5323	4.2525	4.1938	4.2525	4.1938
O3	1.4533	2.3795		2.4066	1.4533	2.4263	2.1003	2.1034	3.2169	3.1516
O4	1.4533	2.3795	2.4066		2.4263	1.4533	3.2169	3.1516	2.1003	2.1034
C5	2.3416	3.5323	1.4533	2.4263		1.5704	1.1099	1.1107	2.2310	2.2296
C6	2.3416	3.5323	2.4263	1.4533	1.5704		2.2310	2.2296	1.1099	1.1107
H7	3.1221	4.2525	2.1003	3.2169	1.1099	2.2310		1.8009	2.9625	2.3840
H8	3.0707	4.1938	2.1034	3.1516	1.1107	2.2296	1.8009		2.3840	3.0095
H9	3.1221	4.2525	3.2169	2.1003	2.2310	1.1099	2.9625	2.3840		1.8009
H10	3.0707	4.1938	3.1516	2.1034	2.2296	1.1107	2.3840	3.0095	1.8009

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	107.339	C1	O4	C6	107.339
O2	C1	O3	124.109	O2	C1	O4	124.109
O3	C1	O4	111.782	O3	C5	C6	106.663
O3	C5	H7	109.323	O3	C5	H8	109.518
O4	C6	C5	106.663	O4	C6	H9	109.323
O4	C6	H10	109.518	C5	C6	H9	111.536
C5	C6	H10	111.374	C6	C5	H7	111.536
C6	C5	H8	111.374	H7	C5	H8	108.394
H9	C6	H10	108.394

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.270
2	O	-0.199
3	O	-0.164
4	O	-0.164
5	C	-0.061
6	C	-0.061
7	H	0.096
8	H	0.094
9	H	0.096
10	H	0.094

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	-3.585	3.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.545	0.022	0.000
y	0.022	-33.310	0.000
z	0.000	0.000	-32.313

Traceless
	x	y	z
x	3.267	0.022	0.000
y	0.022	-2.381	0.000
z	0.000	0.000	-0.886

Polar
3z²-r²	-1.772
x²-y²	3.765
xy	0.022
xz	0.000
yz	0.000

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

	x	y	z
x	1.971	0.000	0.000
y	0.000	3.036	0.000
z	0.000	0.000	5.301

<r²> (average value of r²) Å²

<r²>	134.431
(<r²>)^1/2	11.594

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

using model chemistry: B3PW91/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: B3PW91/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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