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/CEP-31G

	hartrees
Energy at 0K	-67.160869
Energy at 298.15K
HF Energy	-67.160869
Nuclear repulsion energy	128.595666

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	3001	74.25
2	A₁	1775	1719	528.33
3	A₁	1542	1493	0.00
4	A₁	1377	1333	0.49
5	A₁	1104	1069	187.07
6	A₁	932	903	16.92
7	A₁	745	721	35.91
8	A₁	671	649	1.24
9	A₂	3141	3042	0.00
10	A₂	1227	1188	0.00
11	A₂	1146	1109	0.00
12	A₂	151i	147i	0.00
13	B₁	3168	3068	70.89
14	B₁	1229	1190	1.06
15	B₁	854	827	0.12
16	B₁	675	654	29.39
17	B₁	131	127	5.94
18	B₂	3088	2991	28.46
19	B₂	1529	1481	3.73
20	B₂	1389	1345	0.42
21	B₂	1100	1065	3.54
22	B₂	923	894	316.31
23	B₂	713	691	5.85
24	B₂	458	443	0.52

Unscaled Zero Point Vibrational Energy (zpe) 15930.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 15426.9 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/CEP-31G

A	B	C
0.24796	0.11941	0.08319

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.904
O2	0.000	0.000	2.126
O3	0.000	1.171	0.056
O4	0.000	-1.171	0.056
C5	0.000	0.790	-1.339
C6	0.000	-0.790	-1.339
H7	-0.899	1.209	-1.814
H8	0.899	1.209	-1.814
H9	0.899	-1.209	-1.814
H10	-0.899	-1.209	-1.814

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2218	1.4458	1.4458	2.3784	2.3784	3.1079	3.1079	3.1079	3.1079
O2	1.2218		2.3783	2.3783	3.5540	3.5540	4.2183	4.2183	4.2183	4.2183
O3	1.4458	2.3783		2.3415	1.4458	2.4065	2.0753	2.0753	3.1571	3.1571
O4	1.4458	2.3783	2.3415		2.4065	1.4458	3.1571	3.1571	2.0753	2.0753
C5	2.3784	3.5540	1.4458	2.4065		1.5806	1.0996	1.0996	2.2428	2.2428
C6	2.3784	3.5540	2.4065	1.4458	1.5806		2.2428	2.2428	1.0996	1.0996
H7	3.1079	4.2183	2.0753	3.1571	1.0996	2.2428		1.7982	3.0128	2.4174
H8	3.1079	4.2183	2.0753	3.1571	1.0996	2.2428	1.7982		2.4174	3.0128
H9	3.1079	4.2183	3.1571	2.0753	2.2428	1.0996	3.0128	2.4174		1.7982
H10	3.1079	4.2183	3.1571	2.0753	2.2428	1.0996	2.4174	3.0128	1.7982

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	110.672	C1	O4	C6	110.672
O2	C1	O3	125.929	O2	C1	O4	125.929
O3	C1	O4	108.142	O3	C5	C6	105.257
O3	C5	H7	108.465	O3	C5	H8	108.465
O4	C6	C5	105.257	O4	C6	H9	108.465
O4	C6	H10	108.465	C5	C6	H9	112.365
C5	C6	H10	112.365	C6	C5	H7	112.365
C6	C5	H8	112.365	H7	C5	H8	109.697
H9	C6	H10	109.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	O	-0.029
3	O	-0.152
4	O	-0.152
5	C	-0.202
6	C	-0.202
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195

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	-6.026	6.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.204	0.000	0.000
y	0.000	-38.532	0.000
z	0.000	0.000	-36.044

Traceless
	x	y	z
x	5.084	0.000	0.000
y	0.000	-4.408	0.000
z	0.000	0.000	-0.676

Polar
3z²-r²	-1.352
x²-y²	6.328
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	3.815	0.000	0.000
y	0.000	5.308	0.000
z	0.000	0.000	7.730

<r²> (average value of r²) Å²

<r²>	110.689
(<r²>)^1/2	10.521

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-67.161246
Energy at 298.15K	-67.167310
HF Energy	-67.161246
Nuclear repulsion energy	128.793018

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3056	14.52
2	A	3087	2989	51.40
3	A	1779	1723	518.09
4	A	1533	1485	0.01
5	A	1380	1336	0.27
6	A	1229	1190	14.32
7	A	1154	1118	12.61
8	A	1091	1056	161.40
9	A	936	906	12.39
10	A	741	718	37.54
11	A	668	647	1.71
12	A	93	90	0.81
13	B	3174	3074	55.27
14	B	3085	2987	46.84
15	B	1525	1477	5.03
16	B	1387	1343	0.37
17	B	1228	1189	1.84
18	B	1088	1054	4.80
19	B	931	901	245.60
20	B	868	841	63.56
21	B	685	663	23.02
22	B	671	650	9.00
23	B	458	443	0.62
24	B	138	134	5.40

Unscaled Zero Point Vibrational Energy (zpe) 16041.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 15534.3 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 B3LYP/CEP-31G

A	B	C
0.24874	0.11972	0.08401

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.901
O2	0.000	0.000	2.122
O3	0.000	1.172	0.048
O4	0.000	-1.172	0.048
C5	0.175	0.765	-1.332
C6	-0.175	-0.765	-1.332
H7	-0.504	1.359	-1.957
H8	1.220	0.954	-1.626
H9	0.504	-1.359	-1.957
H10	-1.220	-0.954	-1.626

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2213	1.4488	1.4488	2.3662	2.3662	3.2044	2.9636	3.2044	2.9636
O2	1.2213		2.3817	2.3817	3.5415	3.5415	4.3289	4.0555	4.3289	4.0555
O3	1.4488	2.3817		2.3431	1.4488	2.3845	2.0761	2.0832	3.2681	2.9679
O4	1.4488	2.3817	2.3431		2.3845	1.4488	3.2681	2.9679	2.0761	2.0832
C5	2.3662	3.5415	1.4488	2.3845		1.5704	1.0979	1.1017	2.2393	2.2335
C6	2.3662	3.5415	2.3845	1.4488	1.5704		2.2393	2.2335	1.0979	1.1017
H7	3.2044	4.3289	2.0761	3.2681	1.0979	2.2393		1.8016	2.8996	2.4438
H8	2.9636	4.0555	2.0832	2.9679	1.1017	2.2335	1.8016		2.4438	3.0968
H9	3.2044	4.3289	3.2681	2.0761	2.2393	1.0979	2.8996	2.4438		1.8016
H10	2.9636	4.0555	2.9679	2.0832	2.2335	1.1017	2.4438	3.0968	1.8016

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	109.489	C1	O4	C6	109.489
O2	C1	O3	126.041	O2	C1	O4	126.041
O3	C1	O4	107.919	O3	C5	C6	104.256
O3	C5	H7	108.430	O3	C5	H8	108.761
O4	C6	C5	104.256	O4	C6	H9	108.430
O4	C6	H10	108.761	C5	C6	H9	112.916
C5	C6	H10	112.214	C6	C5	H7	112.916
C6	C5	H8	112.214	H7	C5	H8	109.979
H9	C6	H10	109.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.047
2	O	-0.023
3	O	-0.157
4	O	-0.157
5	C	-0.200
6	C	-0.200
7	H	0.213
8	H	0.180
9	H	0.213
10	H	0.180

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	-5.960	5.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.240	0.342	0.000
y	0.342	-38.584	0.000
z	0.000	0.000	-35.879

Traceless
	x	y	z
x	4.992	0.342	0.000
y	0.342	-4.524	0.000
z	0.000	0.000	-0.467

Polar
3z²-r²	-0.935
x²-y²	6.344
xy	0.342
xz	0.000
yz	0.000

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

	x	y	z
x	3.901	0.157	0.000
y	0.157	5.259	0.000
z	0.000	0.000	7.725

<r²> (average value of r²) Å²

<r²>	110.036
(<r²>)^1/2	10.490

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

using model chemistry: B3LYP/CEP-31G

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/CEP-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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