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/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.534153
Energy at 298.15K
HF Energy	-342.534153
Nuclear repulsion energy	245.474857

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	2951	63.53
2	A₁	1910	1848	653.92
3	A₁	1551	1501	1.16
4	A₁	1395	1350	0.05
5	A₁	1185	1146	242.40
6	A₁	943	912	9.21
7	A₁	820	794	41.00
8	A₁	722	699	0.96
9	A₂	3069	2969	0.00
10	A₂	1260	1219	0.00
11	A₂	1171	1133	0.00
12	A₂	163i	157i	0.00
13	B₁	3093	2992	39.61
14	B₁	1270	1229	2.35
15	B₁	862	834	0.43
16	B₁	763	738	22.23
17	B₁	146	141	1.53
18	B₂	3043	2944	21.54
19	B₂	1540	1490	4.50
20	B₂	1414	1368	10.79
21	B₂	1176	1138	0.63
22	B₂	1018	985	302.08
23	B₂	745	720	4.85
24	B₂	504	487	0.33

Unscaled Zero Point Vibrational Energy (zpe) 16242.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15714.4 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/aug-cc-pVTZ

A	B	C
0.26275	0.12814	0.08901

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
O2	0.000	0.000	2.051
O3	0.000	1.131	0.058
O4	0.000	-1.131	0.058
C5	0.000	0.775	-1.288
C6	0.000	-0.775	-1.288
H7	-0.886	1.187	-1.772
H8	0.886	1.187	-1.772
H9	0.886	-1.187	-1.772
H10	-0.886	-1.187	-1.772

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1805	1.3924	1.3924	2.2935	2.2935	3.0288	3.0288	3.0288	3.0288
O2	1.1805		2.2914	2.2914	3.4278	3.4278	4.0993	4.0993	4.0993	4.0993
O3	1.3924	2.2914		2.2615	1.3924	2.3331	2.0333	2.0333	3.0829	3.0829
O4	1.3924	2.2914	2.2615		2.3331	1.3924	3.0829	3.0829	2.0333	2.0333
C5	2.2935	3.4278	1.3924	2.3331		1.5498	1.0902	1.0902	2.2065	2.2065
C6	2.2935	3.4278	2.3331	1.3924	1.5498		2.2065	2.2065	1.0902	1.0902
H7	3.0288	4.0993	2.0333	3.0829	1.0902	2.2065		1.7719	2.9629	2.3746
H8	3.0288	4.0993	2.0333	3.0829	1.0902	2.2065	1.7719		2.3746	2.9629
H9	3.0288	4.0993	3.0829	2.0333	2.2065	1.0902	2.9629	2.3746		1.7719
H10	3.0288	4.0993	3.0829	2.0333	2.2065	1.0902	2.3746	2.9629	1.7719

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	110.891	C1	O4	C6	110.891
O2	C1	O3	125.699	O2	C1	O4	125.699
O3	C1	O4	108.602	O3	C5	C6	104.808
O3	C5	H7	109.377	O3	C5	H8	109.377
O4	C6	C5	104.808	O4	C6	H9	109.377
O4	C6	H10	109.377	C5	C6	H9	112.230
C5	C6	H10	112.230	C6	C5	H7	112.230
C6	C5	H8	112.230	H7	C5	H8	108.717
H9	C6	H10	108.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.426
2	O	-0.483
3	O	-0.326
4	O	-0.326
5	C	-0.084
6	C	-0.084
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219

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	-4.899	4.899
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.422	0.000	0.000
y	0.000	-36.547	0.000
z	0.000	0.000	-36.646

Traceless
	x	y	z
x	4.175	0.000	0.000
y	0.000	-2.013	0.000
z	0.000	0.000	-2.162

Polar
3z²-r²	-4.324
x²-y²	4.125
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	5.206	0.000	0.000
y	0.000	6.536	0.000
z	0.000	0.000	8.548

<r²> (average value of r²) Å²

<r²>	129.141
(<r²>)^1/2	11.364

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.534557
Energy at 298.15K	-342.540871
HF Energy	-342.534557
Nuclear repulsion energy	245.885948

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	2993	20.74
2	A	3027	2929	34.86
3	A	1913	1851	642.11
4	A	1541	1491	1.38
5	A	1398	1353	1.05
6	A	1261	1220	15.50
7	A	1191	1153	124.65
8	A	1151	1114	98.86
9	A	945	914	4.72
10	A	817	790	44.04
11	A	721	697	1.18
12	A	98	95	0.31
13	B	3105	3004	24.40
14	B	3033	2934	41.01
15	B	1533	1484	5.37
16	B	1407	1362	9.41
17	B	1270	1229	4.64
18	B	1160	1123	2.43
19	B	1015	982	276.58
20	B	887	858	17.43
21	B	768	743	22.20
22	B	696	674	2.11
23	B	504	487	0.47
24	B	151	146	1.39

Unscaled Zero Point Vibrational Energy (zpe) 16342.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15811.8 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 B3LYP/aug-cc-pVTZ

A	B	C
0.26395	0.12844	0.08991

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
O2	0.000	0.000	2.047
O3	0.000	1.131	0.050
O4	0.000	-1.131	0.050
C5	0.168	0.751	-1.282
C6	-0.168	-0.751	-1.282
H7	-0.500	1.334	-1.912
H8	1.201	0.938	-1.587
H9	0.500	-1.334	-1.912
H10	-1.201	-0.938	-1.587

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1802	1.3949	1.3949	2.2819	2.2819	3.1225	2.8885	3.1225	2.8885
O2	1.1802		2.2949	2.2949	3.4163	3.4163	4.2074	3.9407	4.2074	3.9407
O3	1.3949	2.2949		2.2614	1.3949	2.3110	2.0349	2.0394	3.1893	2.8985
O4	1.3949	2.2949	2.2614		2.3110	1.3949	3.1893	2.8985	2.0349	2.0394
C5	2.2819	3.4163	1.3949	2.3110		1.5385	1.0881	1.0927	2.2025	2.1952
C6	2.2819	3.4163	2.3110	1.3949	1.5385		2.2025	2.1952	1.0881	1.0927
H7	3.1225	4.2074	2.0349	3.1893	1.0881	2.2025		1.7758	2.8483	2.3992
H8	2.8885	3.9407	2.0394	2.8985	1.0927	2.1952	1.7758		2.3992	3.0470
H9	3.1225	4.2074	3.1893	2.0349	2.2025	1.0881	2.8483	2.3992		1.7758
H10	2.8885	3.9407	2.8985	2.0394	2.1952	1.0927	2.3992	3.0470	1.7758

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	109.760	C1	O4	C6	109.760
O2	C1	O3	125.844	O2	C1	O4	125.844
O3	C1	O4	108.311	O3	C5	C6	103.855
O3	C5	H7	109.452	O3	C5	H8	109.537
O4	C6	C5	103.855	O4	C6	H9	109.452
O4	C6	H10	109.537	C5	C6	H9	112.847
C5	C6	H10	111.967	C6	C5	H7	112.847
C6	C5	H8	111.967	H7	C5	H8	109.037
H9	C6	H10	109.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.446
2	O	-0.493
3	O	-0.338
4	O	-0.338
5	C	-0.094
6	C	-0.094
7	H	0.243
8	H	0.213
9	H	0.243
10	H	0.213

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	-4.867	4.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.506	0.223	0.000
y	0.223	-36.573	0.000
z	0.000	0.000	-36.472

Traceless
	x	y	z
x	4.017	0.223	0.000
y	0.223	-2.084	0.000
z	0.000	0.000	-1.933

Polar
3z²-r²	-3.866
x²-y²	4.067
xy	0.223
xz	0.000
yz	0.000

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

	x	y	z
x	5.305	0.152	0.000
y	0.152	6.481	0.000
z	0.000	0.000	8.519

<r²> (average value of r²) Å²

<r²>	128.359
(<r²>)^1/2	11.330

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

using model chemistry: B3LYP/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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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