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 B3LYP/6-311G**

	hartrees
Energy at 0K	-342.490038
Energy at 298.15K
HF Energy	-342.490038
Nuclear repulsion energy	245.252861

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	2947	59.97
2	A₁	1938	1874	619.42
3	A₁	1551	1500	1.50
4	A₁	1392	1345	0.29
5	A₁	1189	1149	237.04
6	A₁	939	908	9.76
7	A₁	822	794	36.75
8	A₁	722	698	1.03
9	A₂	3070	2968	0.00
10	A₂	1250	1209	0.00
11	A₂	1167	1128	0.00
12	A₂	171i	165i	0.00
13	B₁	3093	2991	52.98
14	B₁	1267	1225	1.54
15	B₁	859	830	0.57
16	B₁	758	733	23.31
17	B₁	141	136	1.88
18	B₂	3042	2941	29.84
19	B₂	1539	1488	3.92
20	B₂	1407	1360	12.96
21	B₂	1179	1140	0.23
22	B₂	1016	983	322.46
23	B₂	746	722	5.60
24	B₂	507	490	0.23

Unscaled Zero Point Vibrational Energy (zpe) 16235.6 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 15696.6 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 B3LYP/6-311G**

A	B	C
0.26184	0.12807	0.08889

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.871
O2	0.000	0.000	2.051
O3	0.000	1.132	0.058
O4	0.000	-1.132	0.058
C5	0.000	0.777	-1.289
C6	0.000	-0.777	-1.289
H7	-0.888	1.189	-1.774
H8	0.888	1.189	-1.774
H9	0.888	-1.189	-1.774
H10	-0.888	-1.189	-1.774

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1800	1.3935	1.3935	2.2950	2.2950	3.0323	3.0323	3.0323	3.0323
O2	1.1800		2.2915	2.2915	3.4286	3.4286	4.1020	4.1020	4.1020	4.1020
O3	1.3935	2.2915		2.2647	1.3935	2.3367	2.0366	2.0366	3.0880	3.0880
O4	1.3935	2.2915	2.2647		2.3367	1.3935	3.0880	3.0880	2.0366	2.0366
C5	2.2950	3.4286	1.3935	2.3367		1.5535	1.0926	1.0926	2.2112	2.2112
C6	2.2950	3.4286	2.3367	1.3935	1.5535		2.2112	2.2112	1.0926	1.0926
H7	3.0323	4.1020	2.0366	3.0880	1.0926	2.2112		1.7761	2.9689	2.3790
H8	3.0323	4.1020	2.0366	3.0880	1.0926	2.2112	1.7761		2.3790	2.9689
H9	3.0323	4.1020	3.0880	2.0366	2.2112	1.0926	2.9689	2.3790		1.7761
H10	3.0323	4.1020	3.0880	2.0366	2.2112	1.0926	2.3790	2.9689	1.7761

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	110.865	C1	O4	C6	110.865
O2	C1	O3	125.649	O2	C1	O4	125.649
O3	C1	O4	108.701	O3	C5	C6	104.784
O3	C5	H7	109.414	O3	C5	H8	109.414
O4	C6	C5	104.784	O4	C6	H9	109.414
O4	C6	H10	109.414	C5	C6	H9	112.195
C5	C6	H10	112.195	C6	C5	H7	112.195
C6	C5	H8	112.195	H7	C5	H8	108.740
H9	C6	H10	108.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.477
2	O	-0.295
3	O	-0.306
4	O	-0.306
5	C	-0.041
6	C	-0.041
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128

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	-4.831	4.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.084	0.000	0.000
y	0.000	-36.516	0.000
z	0.000	0.000	-35.724

Traceless
	x	y	z
x	4.035	0.000	0.000
y	0.000	-2.612	0.000
z	0.000	0.000	-1.424

Polar
3z²-r²	-2.848
x²-y²	4.431
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	4.314	0.000	0.000
y	0.000	5.290	0.000
z	0.000	0.000	7.463

<r²> (average value of r²) Å²

<r²>	129.048
(<r²>)^1/2	11.360

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-342.490668
Energy at 298.15K	-342.497019
HF Energy	-342.490668
Nuclear repulsion energy	245.771864

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	2995	21.30
2	A	3024	2923	30.48
3	A	1940	1876	604.93
4	A	1539	1488	1.84
5	A	1398	1351	3.80
6	A	1255	1213	15.96
7	A	1194	1154	131.48
8	A	1147	1109	82.41
9	A	942	911	4.37
10	A	818	791	40.32
11	A	720	696	1.29
12	A	126	121	0.50
13	B	3109	3005	32.17
14	B	3030	2929	54.73
15	B	1532	1481	5.26
16	B	1402	1355	11.43
17	B	1269	1227	4.70
18	B	1160	1121	3.22
19	B	1015	981	285.21
20	B	890	860	22.76
21	B	767	741	24.11
22	B	690	667	2.38
23	B	507	490	0.36
24	B	149	144	1.73

Unscaled Zero Point Vibrational Energy (zpe) 16358.8 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 15815.7 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 B3LYP/6-311G**

A	B	C
0.26329	0.12847	0.09000

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.866
O2	0.000	0.000	2.046
O3	0.000	1.132	0.049
O4	0.000	-1.132	0.049
C5	0.187	0.747	-1.280
C6	-0.187	-0.747	-1.280
H7	-0.454	1.347	-1.927
H8	1.233	0.905	-1.566
H9	0.454	-1.347	-1.927
H10	-1.233	-0.905	-1.566

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1799	1.3964	1.3964	2.2803	2.2803	3.1336	2.8726	3.1336	2.8726
O2	1.1799		2.2958	2.2958	3.4142	3.4142	4.2191	3.9220	4.2191	3.9220
O3	1.3964	2.2958		2.2646	1.3964	2.3093	2.0383	2.0438	3.2023	2.8770
O4	1.3964	2.2958	2.2646		2.3093	1.3964	3.2023	2.8770	2.0383	2.0438
C5	2.2803	3.4142	1.3964	2.3093		1.5399	1.0903	1.0954	2.2075	2.1968
C6	2.2803	3.4142	2.3093	1.3964	1.5399		2.2075	2.1968	1.0903	1.0954
H7	3.1336	4.2191	2.0383	3.2023	1.0903	2.2075		1.7808	2.8428	2.4099
H8	2.8726	3.9220	2.0438	2.8770	1.0954	2.1968	1.7808		2.4099	3.0586
H9	3.1336	4.2191	3.2023	2.0383	2.2075	1.0903	2.8428	2.4099		1.7808
H10	2.8726	3.9220	2.8770	2.0438	2.1968	1.0954	2.4099	3.0586	1.7808

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	109.468	C1	O4	C6	109.468
O2	C1	O3	125.821	O2	C1	O4	125.821
O3	C1	O4	108.358	O3	C5	C6	103.605
O3	C5	H7	109.489	O3	C5	H8	109.619
O4	C6	C5	103.605	O4	C6	H9	109.489
O4	C6	H10	109.619	C5	C6	H9	113.015
C5	C6	H10	111.833	C6	C5	H7	113.015
C6	C5	H8	111.833	H7	C5	H8	109.124
H9	C6	H10	109.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.479
2	O	-0.291
3	O	-0.307
4	O	-0.307
5	C	-0.041
6	C	-0.041
7	H	0.129
8	H	0.125
9	H	0.129
10	H	0.125

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	-4.779	4.779
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.169	0.183	0.000
y	0.183	-36.515	0.000
z	0.000	0.000	-35.551

Traceless
	x	y	z
x	3.864	0.183	0.000
y	0.183	-2.655	0.000
z	0.000	0.000	-1.209

Polar
3z²-r²	-2.418
x²-y²	4.346
xy	0.183
xz	0.000
yz	0.000

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

	x	y	z
x	4.409	0.153	0.000
y	0.153	5.246	0.000
z	0.000	0.000	7.433

<r²> (average value of r²) Å²

<r²>	128.067
(<r²>)^1/2	11.317

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

using model chemistry: B3LYP/6-311G**

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: B3LYP/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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