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 B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.534163
Energy at 298.15K
HF Energy	-342.534163
Nuclear repulsion energy	245.475636

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	2950	63.53
2	A₁	1910	1848	653.68
3	A₁	1551	1500	1.16
4	A₁	1395	1350	0.05
5	A₁	1185	1146	242.20
6	A₁	943	913	9.31
7	A₁	820	793	41.13
8	A₁	723	699	0.98
9	A₂	3068	2968	0.00
10	A₂	1260	1219	0.00
11	A₂	1171	1133	0.00
12	A₂	164i	159i	0.00
13	B₁	3092	2991	39.60
14	B₁	1270	1229	2.34
15	B₁	861	833	0.44
16	B₁	762	738	22.26
17	B₁	145	140	1.53
18	B₂	3042	2943	21.54
19	B₂	1540	1490	4.49
20	B₂	1414	1368	10.84
21	B₂	1176	1138	0.59
22	B₂	1018	985	302.12
23	B₂	744	720	4.83
24	B₂	504	488	0.33

Unscaled Zero Point Vibrational Energy (zpe) 16240.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15712.2 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.26277	0.12814	0.08901

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

Geometric Data calculated at B3LYPultrafine/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	3.4279	3.4279	4.0993	4.0993	4.0993	4.0993
O3	1.3924	2.2914		2.2614	1.3924	2.3330	2.0333	2.0333	3.0829	3.0829
O4	1.3924	2.2914	2.2614		2.3330	1.3924	3.0829	3.0829	2.0333	2.0333
C5	2.2935	3.4279	1.3924	2.3330		1.5496	1.0902	1.0902	2.2063	2.2063
C6	2.2935	3.4279	2.3330	1.3924	1.5496		2.2063	2.2063	1.0902	1.0902
H7	3.0288	4.0993	2.0333	3.0829	1.0902	2.2063		1.7719	2.9628	2.3745
H8	3.0288	4.0993	2.0333	3.0829	1.0902	2.2063	1.7719		2.3745	2.9628
H9	3.0288	4.0993	3.0829	2.0333	2.2063	1.0902	2.9628	2.3745		1.7719
H10	3.0288	4.0993	3.0829	2.0333	2.2063	1.0902	2.3745	2.9628	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	125.702	O2	C1	O4	125.702
O3	C1	O4	108.597	O3	C5	C6	104.811
O3	C5	H7	109.373	O3	C5	H8	109.373
O4	C6	C5	104.811	O4	C6	H9	109.373
O4	C6	H10	109.373	C5	C6	H9	112.232
C5	C6	H10	112.232	C6	C5	H7	112.232
C6	C5	H8	112.232	H7	C5	H8	108.718
H9	C6	H10	108.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	-32.421	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	-2.014	0.000
z	0.000	0.000	-2.161

Polar
3z²-r²	-4.323
x²-y²	4.126
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	6.535	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 B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.534581
Energy at 298.15K	-342.540899
HF Energy	-342.534581
Nuclear repulsion energy	245.883817

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2993	20.77
2	A	3027	2928	34.85
3	A	1913	1851	642.02
4	A	1542	1491	1.37
5	A	1398	1352	1.05
6	A	1261	1220	15.45
7	A	1192	1153	124.61
8	A	1151	1114	98.91
9	A	946	915	4.89
10	A	817	791	43.90
11	A	721	697	1.19
12	A	99	96	0.30
13	B	3105	3004	24.42
14	B	3032	2933	40.96
15	B	1534	1484	5.38
16	B	1407	1362	9.53
17	B	1270	1228	4.62
18	B	1161	1124	2.40
19	B	1016	983	276.63
20	B	887	858	17.34
21	B	768	743	22.22
22	B	697	674	2.10
23	B	504	488	0.46
24	B	152	147	1.39

Unscaled Zero Point Vibrational Energy (zpe) 16344.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15813.5 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.26394	0.12844	0.08991

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

Geometric Data calculated at B3LYPultrafine/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	-0.501	1.333	-1.912
H8	1.200	0.939	-1.588
H9	0.501	-1.333	-1.912
H10	-1.200	-0.939	-1.588

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	3.1223	2.8889	3.1223	2.8889
O2	1.1802		2.2949	2.2949	3.4163	3.4163	4.2072	3.9412	4.2072	3.9412
O3	1.3949	2.2949		2.2614	1.3949	2.3111	2.0348	2.0393	3.1892	2.8991
O4	1.3949	2.2949	2.2614		2.3111	1.3949	3.1892	2.8991	2.0348	2.0393
C5	2.2819	3.4163	1.3949	2.3111		1.5386	1.0881	1.0927	2.2025	2.1953
C6	2.2819	3.4163	2.3111	1.3949	1.5386		2.2025	2.1953	1.0881	1.0927
H7	3.1223	4.2072	2.0348	3.1892	1.0881	2.2025		1.7758	2.8486	2.3991
H8	2.8889	3.9412	2.0393	2.8991	1.0927	2.1953	1.7758		2.3991	3.0470
H9	3.1223	4.2072	3.1892	2.0348	2.2025	1.0881	2.8486	2.3991		1.7758
H10	2.8889	3.9412	2.8991	2.0393	2.1953	1.0927	2.3991	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	109.766	C1	O4	C6	109.766
O2	C1	O3	125.843	O2	C1	O4	125.843
O3	C1	O4	108.314	O3	C5	C6	103.859
O3	C5	H7	109.452	O3	C5	H8	109.537
O4	C6	C5	103.859	O4	C6	H9	109.452
O4	C6	H10	109.537	C5	C6	H9	112.841
C5	C6	H10	111.972	C6	C5	H7	112.841
C6	C5	H8	111.972	H7	C5	H8	109.034
H9	C6	H10	109.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	-0.095
6	C	-0.095
7	H	0.242
8	H	0.214
9	H	0.242
10	H	0.214

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	-4.868	4.868
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	-36.572	0.000
z	0.000	0.000	-36.473

Traceless
	x	y	z
x	4.017	0.223	0.000
y	0.223	-2.083	0.000
z	0.000	0.000	-1.934

Polar
3z²-r²	-3.868
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	5.304	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>	128.363
(<r²>)^1/2	11.330

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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