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-121G

	hartrees
Energy at 0K	-67.171803
Energy at 298.15K
HF Energy	-67.171803
Nuclear repulsion energy	128.856802

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2977	59.68
2	A₁	1772	1727	560.31
3	A₁	1551	1511	0.19
4	A₁	1382	1347	0.06
5	A₁	1102	1074	196.93
6	A₁	929	905	16.81
7	A₁	741	723	37.96
8	A₁	671	653	1.36
9	A₂	3099	3020	0.00
10	A₂	1233	1201	0.00
11	A₂	1155	1126	0.00
12	A₂	163i	158i	0.00
13	B₁	3124	3044	54.71
14	B₁	1240	1208	0.93
15	B₁	858	836	0.15
16	B₁	670	653	26.96
17	B₁	133	130	5.14
18	B₂	3045	2967	29.04
19	B₂	1538	1499	3.43
20	B₂	1392	1357	1.33
21	B₂	1098	1070	2.51
22	B₂	919	896	315.04
23	B₂	712	694	6.66
24	B₂	455	443	0.61

Unscaled Zero Point Vibrational Energy (zpe) 15854.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15450.6 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/CEP-121G

A	B	C
0.24962	0.11960	0.08344

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.905
O2	0.000	0.000	2.124
O3	0.000	1.167	0.055
O4	0.000	-1.167	0.055
C5	0.000	0.787	-1.338
C6	0.000	-0.787	-1.338
H7	-0.894	1.203	-1.812
H8	0.894	1.203	-1.812
H9	0.894	-1.203	-1.812
H10	-0.894	-1.203	-1.812

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2197	1.4440	1.4440	2.3770	2.3770	3.1027	3.1027	3.1027	3.1027
O2	1.2197		2.3761	2.3761	3.5509	3.5509	4.2120	4.2120	4.2120	4.2120
O3	1.4440	2.3761		2.3350	1.4440	2.4002	2.0700	2.0700	3.1472	3.1472
O4	1.4440	2.3761	2.3350		2.4002	1.4440	3.1472	3.1472	2.0700	2.0700
C5	2.3770	3.5509	1.4440	2.4002		1.5743	1.0939	1.0939	2.2329	2.2329
C6	2.3770	3.5509	2.4002	1.4440	1.5743		2.2329	2.2329	1.0939	1.0939
H7	3.1027	4.2120	2.0700	3.1472	1.0939	2.2329		1.7875	2.9981	2.4069
H8	3.1027	4.2120	2.0700	3.1472	1.0939	2.2329	1.7875		2.4069	2.9981
H9	3.1027	4.2120	3.1472	2.0700	2.2329	1.0939	2.9981	2.4069		1.7875
H10	3.1027	4.2120	3.1472	2.0700	2.2329	1.0939	2.4069	2.9981	1.7875

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	110.780	C1	O4	C6	110.780
O2	C1	O3	126.051	O2	C1	O4	126.051
O3	C1	O4	107.899	O3	C5	C6	105.271
O3	C5	H7	108.516	O3	C5	H8	108.516
O4	C6	C5	105.271	O4	C6	H9	108.516
O4	C6	H10	108.516	C5	C6	H9	112.370
C5	C6	H10	112.370	C6	C5	H7	112.370
C6	C5	H8	112.370	H7	C5	H8	109.582
H9	C6	H10	109.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.115
2	O	-0.062
3	O	-0.198
4	O	-0.198
5	C	-0.188
6	C	-0.188
7	H	0.180
8	H	0.180
9	H	0.180
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	-5.776	5.776
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.515	0.000	0.000
y	0.000	-38.578	0.000
z	0.000	0.000	-36.078

Traceless
	x	y	z
x	4.813	0.000	0.000
y	0.000	-4.282	0.000
z	0.000	0.000	-0.532

Polar
3z²-r²	-1.063
x²-y²	6.063
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	4.356	0.000	0.000
y	0.000	5.503	0.000
z	0.000	0.000	8.195

<r²> (average value of r²) Å²

<r²>	110.458
(<r²>)^1/2	10.510

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-67.172455
Energy at 298.15K	-67.178616
HF Energy	-67.172455
Nuclear repulsion energy	129.129124

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3040	13.39
2	A	3039	2961	36.78
3	A	1776	1731	546.55
4	A	1538	1499	0.27
5	A	1386	1351	1.71
6	A	1236	1204	16.18
7	A	1160	1131	11.13
8	A	1088	1060	168.07
9	A	935	911	12.14
10	A	737	718	40.01
11	A	668	651	1.91
12	A	125	122	0.82
13	B	3134	3054	38.44
14	B	3039	2961	48.00
15	B	1532	1493	5.52
16	B	1390	1354	0.98
17	B	1239	1207	1.85
18	B	1086	1059	4.40
19	B	934	910	209.80
20	B	866	844	92.14
21	B	682	665	24.99
22	B	661	644	5.94
23	B	455	443	0.75
24	B	142	138	4.59

Unscaled Zero Point Vibrational Energy (zpe) 15982.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15574.6 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/CEP-121G

A	B	C
0.25078	0.12001	0.08453

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.900
O2	0.000	0.000	2.119
O3	0.000	1.168	0.045
O4	0.000	-1.168	0.045
C5	0.199	0.754	-1.328
C6	-0.199	-0.754	-1.328
H7	-0.438	1.368	-1.969
H8	1.252	0.902	-1.595
H9	0.438	-1.368	-1.969
H10	-1.252	-0.902	-1.595

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2192	1.4478	1.4478	2.3610	2.3610	3.2084	2.9335	3.2084	2.9335
O2	1.2192		2.3808	2.3808	3.5347	3.5347	4.3332	4.0219	4.3332	4.0219
O3	1.4478	2.3808		2.3363	1.4478	2.3709	2.0704	2.0799	3.2678	2.9228
O4	1.4478	2.3808	2.3363		2.3709	1.4478	3.2678	2.9228	2.0704	2.0799
C5	2.3610	3.5347	1.4478	2.3709		1.5604	1.0918	1.0964	2.2297	2.2185
C6	2.3610	3.5347	2.3709	1.4478	1.5604		2.2297	2.2185	1.0918	1.0964
H7	3.2084	4.3332	2.0704	3.2678	1.0918	2.2297		1.7922	2.8723	2.4409
H8	2.9335	4.0219	2.0799	2.9228	1.0964	2.2185	1.7922		2.4409	3.0869
H9	3.2084	4.3332	3.2678	2.0704	2.2297	1.0918	2.8723	2.4409		1.7922
H10	2.9335	4.0219	2.9228	2.0799	2.2185	1.0964	2.4409	3.0869	1.7922

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	109.249	C1	O4	C6	109.249
O2	C1	O3	126.209	O2	C1	O4	126.209
O3	C1	O4	107.581	O3	C5	C6	103.963
O3	C5	H7	108.415	O3	C5	H8	108.892
O4	C6	C5	103.963	O4	C6	H9	108.415
O4	C6	H10	108.892	C5	C6	H9	113.244
C5	C6	H10	112.054	C6	C5	H7	113.244
C6	C5	H8	112.054	H7	C5	H8	109.976
H9	C6	H10	109.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.123
2	O	-0.055
3	O	-0.204
4	O	-0.204
5	C	-0.190
6	C	-0.190
7	H	0.184
8	H	0.176
9	H	0.184
10	H	0.176

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	-5.701	5.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.577	0.380	0.000
y	0.380	-38.598	0.000
z	0.000	0.000	-35.884

Traceless
	x	y	z
x	4.664	0.380	0.000
y	0.380	-4.367	0.000
z	0.000	0.000	-0.296

Polar
3z²-r²	-0.593
x²-y²	6.021
xy	0.380
xz	0.000
yz	0.000

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

	x	y	z
x	4.447	0.128	0.000
y	0.128	5.470	0.000
z	0.000	0.000	8.159

<r²> (average value of r²) Å²

<r²>	109.590
(<r²>)^1/2	10.469

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

using model chemistry: B3LYP/CEP-121G

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-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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