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 BLYP/6-31G*

	hartrees
Energy at 0K	-342.314895
Energy at 298.15K
HF Energy	-342.314895
Nuclear repulsion energy	242.280402

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3001	2976	47.97
2	A₁	1849	1834	491.79
3	A₁	1523	1511	2.40
4	A₁	1351	1340	0.93
5	A₁	1041	1032	185.39
6	A₁	932	925	20.92
7	A₁	837	831	2.94
8	A₁	692	686	3.69
9	A₂	3028	3004	0.00
10	A₂	1210	1200	0.00
11	A₂	1128	1119	0.00
12	A₂	114i	113i	0.00
13	B₁	3050	3026	47.91
14	B₁	1204	1195	0.54
15	B₁	838	832	0.29
16	B₁	703	697	16.22
17	B₁	178	177	1.64
18	B₂	2995	2971	28.81
19	B₂	1511	1499	1.41
20	B₂	1375	1364	33.23
21	B₂	1069	1061	265.91
22	B₂	1009	1001	5.88
23	B₂	717	711	0.08
24	B₂	493	489	0.14

Unscaled Zero Point Vibrational Energy (zpe) 15810.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 15682.1 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 BLYP/6-31G*

A	B	C
0.25930	0.12427	0.08682

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.875
O2	0.000	0.000	2.072
O3	0.000	1.127	0.069
O4	0.000	-1.127	0.069
C5	0.000	0.785	-1.310
C6	0.000	-0.785	-1.310
H7	-0.893	1.203	-1.804
H8	0.893	1.203	-1.804
H9	0.893	-1.203	-1.804
H10	-0.893	-1.203	-1.804

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1970	1.3854	1.3854	2.3217	2.3217	3.0700	3.0700	3.0700	3.0700
O2	1.1970		2.2979	2.2979	3.4718	3.4718	4.1560	4.1560	4.1560	4.1560
O3	1.3854	2.2979		2.2544	1.4210	2.3581	2.0772	2.0772	3.1211	3.1211
O4	1.3854	2.2979	2.2544		2.3581	1.4210	3.1211	3.1211	2.0772	2.0772
C5	2.3217	3.4718	1.4210	2.3581		1.5710	1.1032	1.1032	2.2357	2.2357
C6	2.3217	3.4718	2.3581	1.4210	1.5710		2.2357	2.2357	1.1032	1.1032
H7	3.0700	4.1560	2.0772	3.1211	1.1032	2.2357		1.7862	2.9973	2.4069
H8	3.0700	4.1560	2.0772	3.1211	1.1032	2.2357	1.7862		2.4069	2.9973
H9	3.0700	4.1560	3.1211	2.0772	2.2357	1.1032	2.9973	2.4069		1.7862
H10	3.0700	4.1560	3.1211	2.0772	2.2357	1.1032	2.4069	2.9973	1.7862

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	111.634	C1	O4	C6	111.634
O2	C1	O3	125.548	O2	C1	O4	125.548
O3	C1	O4	108.903	O3	C5	C6	103.914
O3	C5	H7	110.127	O3	C5	H8	110.127
O4	C6	C5	103.914	O4	C6	H9	110.127
O4	C6	H10	110.127	C5	C6	H9	112.264
C5	C6	H10	112.264	C6	C5	H7	112.264
C6	C5	H8	112.264	H7	C5	H8	108.110
H9	C6	H10	108.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.713
2	O	-0.423
3	O	-0.407
4	O	-0.407
5	C	-0.053
6	C	-0.053
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.158

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	-5.100	5.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.936	0.000	0.000
y	0.000	-35.656	0.000
z	0.000	0.000	-35.374

Traceless
	x	y	z
x	3.579	0.000	0.000
y	0.000	-2.001	0.000
z	0.000	0.000	-1.578

Polar
3z²-r²	-3.156
x²-y²	3.720
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	4.228	0.000	0.000
y	0.000	5.234	0.000
z	0.000	0.000	7.683

<r²> (average value of r²) Å²

<r²>	131.347
(<r²>)^1/2	11.461

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-342.315467
Energy at 298.15K	-342.321769
HF Energy	-342.315467
Nuclear repulsion energy	242.774702

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3027	14.71
2	A	2983	2959	27.23
3	A	1851	1836	480.43
4	A	1512	1499	2.32
5	A	1356	1345	3.90
6	A	1213	1204	9.31
7	A	1129	1120	0.39
8	A	1029	1021	169.95
9	A	930	922	20.89
10	A	839	832	5.19
11	A	689	684	3.88
12	A	156	154	0.39
13	B	3063	3038	32.86
14	B	2988	2964	45.44
15	B	1504	1492	2.12
16	B	1369	1357	28.48
17	B	1203	1193	3.40
18	B	1060	1051	253.28
19	B	1002	993	4.35
20	B	864	857	1.83
21	B	714	708	16.41
22	B	667	661	0.76
23	B	494	490	0.12
24	B	184	182	1.47

Unscaled Zero Point Vibrational Energy (zpe) 15922.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 15793.2 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 BLYP/6-31G*

A	B	C
0.26064	0.12464	0.08791

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.869
O2	0.000	0.000	2.070
O3	0.000	1.137	0.059
O4	0.000	-1.137	0.059
C5	0.225	0.739	-1.305
C6	-0.225	-0.739	-1.305
H7	-0.361	1.380	-1.979
H8	1.299	0.839	-1.548
H9	0.361	-1.380	-1.979
H10	-1.299	-0.839	-1.548

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2011	1.3955	1.3955	2.3067	2.3067	3.1855	2.8694	3.1855	2.8694
O2	1.2011		2.3097	2.3097	3.4619	3.4619	4.2932	3.9347	4.2932	3.9347
O3	1.3955	2.3097		2.2734	1.4387	2.3298	2.0846	2.0880	3.2591	2.8594
O4	1.3955	2.3097	2.2734		2.3298	1.4387	3.2591	2.8594	2.0846	2.0880
C5	2.3067	3.4619	1.4387	2.3298		1.5442	1.1002	1.1060	2.2278	2.2073
C6	2.3067	3.4619	2.3298	1.4387	1.5442		2.2278	2.2073	1.1002	1.1060
H7	3.1855	4.2932	2.0846	3.2591	1.1002	2.2278		1.7988	2.8536	2.4479
H8	2.8694	3.9347	2.0880	2.8594	1.1060	2.2073	1.7988		2.4479	3.0934
H9	3.1855	4.2932	3.2591	2.0846	2.2278	1.1002	2.8536	2.4479		1.7988
H10	2.8694	3.9347	2.8594	2.0880	2.2073	1.1060	2.4479	3.0934	1.7988

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	108.943	C1	O4	C6	108.943
O2	C1	O3	125.457	O2	C1	O4	125.457
O3	C1	O4	109.086	O3	C5	C6	102.658
O3	C5	H7	109.669	O3	C5	H8	109.582
O4	C6	C5	102.658	O4	C6	H9	109.669
O4	C6	H10	109.582	C5	C6	H9	113.748
C5	C6	H10	111.721	C6	C5	H7	113.748
C6	C5	H8	111.721	H7	C5	H8	109.246
H9	C6	H10	109.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.718
2	O	-0.424
3	O	-0.409
4	O	-0.409
5	C	-0.052
6	C	-0.052
7	H	0.158
8	H	0.156
9	H	0.158
10	H	0.156

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	-5.045	5.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.966	0.239	0.000
y	0.239	-35.698	0.000
z	0.000	0.000	-35.236

Traceless
	x	y	z
x	3.501	0.239	0.000
y	0.239	-2.097	0.000
z	0.000	0.000	-1.404

Polar
3z²-r²	-2.808
x²-y²	3.732
xy	0.239
xz	0.000
yz	0.000

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

	x	y	z
x	4.301	0.135	0.000
y	0.135	5.186	0.000
z	0.000	0.000	7.662

<r²> (average value of r²) Å²

<r²>	130.358
(<r²>)^1/2	11.417

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

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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