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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-342.110020
Energy at 298.15K
HF Energy	-342.110020
Nuclear repulsion energy	243.815863

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2984	2953	67.08
2	A₁	1886	1866	547.23
3	A₁	1511	1496	1.06
4	A₁	1354	1340	0.55
5	A₁	1144	1132	209.78
6	A₁	927	918	7.81
7	A₁	797	789	33.26
8	A₁	700	693	0.71
9	A₂	3006	2974	0.00
10	A₂	1218	1205	0.00
11	A₂	1135	1123	0.00
12	A₂	169i	167i	0.00
13	B₁	3030	2998	59.05
14	B₁	1237	1224	0.79
15	B₁	840	831	0.31
16	B₁	721	713	15.56
17	B₁	145	144	1.74
18	B₂	2976	2945	34.60
19	B₂	1498	1483	3.29
20	B₂	1362	1348	10.24
21	B₂	1136	1125	0.18
22	B₂	983	973	303.26
23	B₂	723	715	6.38
24	B₂	489	484	0.45

Unscaled Zero Point Vibrational Energy (zpe) 15815.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15651.4 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 PBEPBE/6-311G*

A	B	C
0.25857	0.12674	0.08791

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.872
O2	0.000	0.000	2.063
O3	0.000	1.142	0.059
O4	0.000	-1.142	0.059
C5	0.000	0.777	-1.295
C6	0.000	-0.777	-1.295
H7	-0.895	1.197	-1.782
H8	0.895	1.197	-1.782
H9	0.895	-1.197	-1.782
H10	-0.895	-1.197	-1.782

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1910	1.4017	1.4017	2.3021	2.3021	3.0459	3.0459	3.0459	3.0459
O2	1.1910		2.3066	2.3066	3.4466	3.4466	4.1253	4.1253	4.1253	4.1253
O3	1.4017	2.3066		2.2832	1.4017	2.3484	2.0475	2.0475	3.1075	3.1075
O4	1.4017	2.3066	2.2832		2.3484	1.4017	3.1075	3.1075	2.0475	2.0475
C5	2.3021	3.4466	1.4017	2.3484		1.5549	1.1016	1.1016	2.2215	2.2215
C6	2.3021	3.4466	2.3484	1.4017	1.5549		2.2215	2.2215	1.1016	1.1016
H7	3.0459	4.1253	2.0475	3.1075	1.1016	2.2215		1.7891	2.9882	2.3934
H8	3.0459	4.1253	2.0475	3.1075	1.1016	2.2215	1.7891		2.3934	2.9882
H9	3.0459	4.1253	3.1075	2.0475	2.2215	1.1016	2.9882	2.3934		1.7891
H10	3.0459	4.1253	3.1075	2.0475	2.2215	1.1016	2.3934	2.9882	1.7891

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	110.410	C1	O4	C6	110.410
O2	C1	O3	125.467	O2	C1	O4	125.467
O3	C1	O4	109.065	O3	C5	C6	105.057
O3	C5	H7	109.171	O3	C5	H8	109.171
O4	C6	C5	105.057	O4	C6	H9	109.171
O4	C6	H10	109.171	C5	C6	H9	112.369
C5	C6	H10	112.369	C6	C5	H7	112.369
C6	C5	H8	112.369	H7	C5	H8	108.591
H9	C6	H10	108.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.435
2	O	-0.273
3	O	-0.256
4	O	-0.256
5	C	-0.279
6	C	-0.279
7	H	0.227
8	H	0.227
9	H	0.227
10	H	0.227

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	-4.694	4.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.206	0.000	0.000
y	0.000	-36.367	0.000
z	0.000	0.000	-35.579

Traceless
	x	y	z
x	3.767	0.000	0.000
y	0.000	-2.474	0.000
z	0.000	0.000	-1.293

Polar
3z²-r²	-2.586
x²-y²	4.161
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	4.418	0.000	0.000
y	0.000	5.495	0.000
z	0.000	0.000	7.797

<r²> (average value of r²) Å²

<r²>	130.206
(<r²>)^1/2	11.411

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-342.110863
Energy at 298.15K	-342.117137
HF Energy	-342.110863
Nuclear repulsion energy	244.417349

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	3009	24.38
2	A	2956	2925	32.95
3	A	1888	1868	531.33
4	A	1496	1480	1.25
5	A	1359	1345	5.16
6	A	1223	1210	13.63
7	A	1154	1142	88.52
8	A	1109	1097	99.62
9	A	932	922	3.47
10	A	791	783	36.63
11	A	698	691	0.97
12	A	146	144	0.58
13	B	3050	3018	34.25
14	B	2963	2932	64.51
15	B	1488	1473	5.06
16	B	1356	1342	8.65
17	B	1237	1224	3.45
18	B	1115	1103	3.96
19	B	980	970	253.75
20	B	867	858	30.50
21	B	731	723	16.81
22	B	660	653	2.36
23	B	489	484	0.66
24	B	153	152	1.58

Unscaled Zero Point Vibrational Energy (zpe) 15939.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15773.8 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 PBEPBE/6-311G*

A	B	C
0.26019	0.12722	0.08922

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

Geometric Data calculated at PBEPBE/6-311G*

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	2.057
O3	0.000	1.142	0.047
O4	0.000	-1.142	0.047
C5	0.203	0.742	-1.285
C6	-0.203	-0.742	-1.285
H7	-0.417	1.362	-1.947
H8	1.266	0.879	-1.552
H9	0.417	-1.362	-1.947
H10	-1.266	-0.879	-1.552

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1907	1.4054	1.4054	2.2846	2.2846	3.1538	2.8675	3.1538	2.8675
O2	1.1907		2.3118	2.3118	3.4293	3.4293	4.2502	3.9242	4.2502	3.9242
O3	1.4054	2.3118		2.2838	1.4054	2.3160	2.0494	2.0564	3.2282	2.8710
O4	1.4054	2.3118	2.2838		2.3160	1.4054	3.2282	2.8710	2.0494	2.0564
C5	2.2846	3.4293	1.4054	2.3160		1.5383	1.0990	1.1048	2.2161	2.2037
C6	2.2846	3.4293	2.3160	1.4054	1.5383		2.2161	2.2037	1.0990	1.1048
H7	3.1538	4.2502	2.0494	3.2282	1.0990	2.2161		1.7953	2.8489	2.4289
H8	2.8675	3.9242	2.0564	2.8710	1.1048	2.2037	1.7953		2.4289	3.0826
H9	3.1538	4.2502	3.2282	2.0494	2.2161	1.0990	2.8489	2.4289		1.7953
H10	2.8675	3.9242	2.8710	2.0564	2.2037	1.1048	2.4289	3.0826	1.7953

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	108.735	C1	O4	C6	108.735
O2	C1	O3	125.660	O2	C1	O4	125.660
O3	C1	O4	108.681	O3	C5	C6	103.676
O3	C5	H7	109.218	O3	C5	H8	109.431
O4	C6	C5	103.676	O4	C6	H9	109.218
O4	C6	H10	109.431	C5	C6	H9	113.300
C5	C6	H10	111.929	C6	C5	H7	113.300
C6	C5	H8	111.929	H7	C5	H8	109.105
H9	C6	H10	109.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.437
2	O	-0.269
3	O	-0.257
4	O	-0.257
5	C	-0.280
6	C	-0.280
7	H	0.229
8	H	0.224
9	H	0.229
10	H	0.224

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	-4.629	4.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.313	0.159	0.000
y	0.159	-36.371	0.000
z	0.000	0.000	-35.382

Traceless
	x	y	z
x	3.564	0.159	0.000
y	0.159	-2.524	0.000
z	0.000	0.000	-1.040

Polar
3z²-r²	-2.081
x²-y²	4.058
xy	0.159
xz	0.000
yz	0.000

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

	x	y	z
x	4.542	0.181	0.000
y	0.181	5.442	0.000
z	0.000	0.000	7.753

<r²> (average value of r²) Å²

<r²>	129.040
(<r²>)^1/2	11.360

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

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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