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 HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.107258
Energy at 298.15K
HF Energy	-342.107258
Nuclear repulsion energy	245.862520

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2962	64.56
2	A₁	1935	1862	659.04
3	A₁	1531	1473	0.67
4	A₁	1392	1339	0.05
5	A₁	1228	1182	235.27
6	A₁	972	936	10.75
7	A₁	846	814	38.42
8	A₁	728	701	0.65
9	A₂	3111	2993	0.00
10	A₂	1248	1201	0.00
11	A₂	1163	1119	0.00
12	A₂	173i	167i	0.00
13	B₁	3133	3015	38.05
14	B₁	1264	1216	2.06
15	B₁	860	827	0.43
16	B₁	767	738	21.34
17	B₁	143	138	1.41
18	B₂	3071	2955	21.67
19	B₂	1520	1463	6.04
20	B₂	1394	1342	14.97
21	B₂	1212	1166	4.71
22	B₂	1056	1016	295.38
23	B₂	757	728	2.01
24	B₂	506	487	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16370.6 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 15751.8 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.26366	0.12866	0.08941

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.049
O3	0.000	1.128	0.057
O4	0.000	-1.128	0.057
C5	0.000	0.772	-1.284
C6	0.000	-0.772	-1.284
H7	-0.892	1.189	-1.770
H8	0.892	1.189	-1.770
H9	0.892	-1.189	-1.770
H10	-0.892	-1.189	-1.770

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1851	1.3872	1.3872	2.2820	2.2820	3.0241	3.0241	3.0241	3.0241
O2	1.1851		2.2893	2.2893	3.4208	3.4208	4.0978	4.0978	4.0978	4.0978
O3	1.3872	2.2893		2.2567	1.3872	2.3256	2.0340	2.0340	3.0825	3.0825
O4	1.3872	2.2893	2.2567		2.3256	1.3872	3.0825	3.0825	2.0340	2.0340
C5	2.2820	3.4208	1.3872	2.3256		1.5440	1.0983	1.0983	2.2083	2.2083
C6	2.2820	3.4208	2.3256	1.3872	1.5440		2.2083	2.2083	1.0983	1.0983
H7	3.0241	4.0978	2.0340	3.0825	1.0983	2.2083		1.7846	2.9726	2.3773
H8	3.0241	4.0978	2.0340	3.0825	1.0983	2.2083	1.7846		2.3773	2.9726
H9	3.0241	4.0978	3.0825	2.0340	2.2083	1.0983	2.9726	2.3773		1.7846
H10	3.0241	4.0978	3.0825	2.0340	2.2083	1.0983	2.3773	2.9726	1.7846

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	110.682	C1	O4	C6	110.682
O2	C1	O3	125.568	O2	C1	O4	125.568
O3	C1	O4	108.865	O3	C5	C6	104.886
O3	C5	H7	109.292	O3	C5	H8	109.292
O4	C6	C5	104.886	O4	C6	H9	109.292
O4	C6	H10	109.292	C5	C6	H9	112.293
C5	C6	H10	112.293	C6	C5	H7	112.293
C6	C5	H8	112.293	H7	C5	H8	108.679
H9	C6	H10	108.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.904
2	O	-0.482
3	O	-0.550
4	O	-0.550
5	C	0.928
6	C	0.928
7	H	-0.294
8	H	-0.294
9	H	-0.294
10	H	-0.294

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	-4.908	4.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.306	0.000	0.000
y	0.000	-36.274	0.000
z	0.000	0.000	-36.541

Traceless
	x	y	z
x	4.101	0.000	0.000
y	0.000	-1.850	0.000
z	0.000	0.000	-2.251

Polar
3z²-r²	-4.502
x²-y²	3.968
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	5.151	0.000	0.000
y	0.000	6.432	0.000
z	0.000	0.000	8.492

<r²> (average value of r²) Å²

<r²>	128.659
(<r²>)^1/2	11.343

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.107845
Energy at 298.15K	-342.114227
HF Energy	-342.107845
Nuclear repulsion energy	246.349116

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3017	16.86
2	A	3057	2942	38.22
3	A	1938	1865	645.09
4	A	1521	1463	0.92
5	A	1395	1342	2.96
6	A	1251	1204	24.82
7	A	1223	1177	181.92
8	A	1150	1106	24.79
9	A	972	935	4.58
10	A	841	809	41.29
11	A	726	698	0.85
12	A	120	115	0.35
13	B	3147	3028	23.52
14	B	3061	2946	41.13
15	B	1511	1454	7.32
16	B	1387	1335	13.05
17	B	1266	1218	5.13
18	B	1189	1144	4.19
19	B	1050	1010	277.75
20	B	896	862	7.86
21	B	774	745	21.68
22	B	698	671	0.82
23	B	506	487	0.08
24	B	150	144	1.23

Unscaled Zero Point Vibrational Energy (zpe) 16482.1 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 15859.1 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.26500	0.12903	0.09047

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.044
O3	0.000	1.128	0.048
O4	0.000	-1.128	0.048
C5	0.182	0.744	-1.275
C6	-0.182	-0.744	-1.275
H7	-0.469	1.343	-1.922
H8	1.230	0.912	-1.566
H9	0.469	-1.343	-1.922
H10	-1.230	-0.912	-1.566

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1847	1.3900	1.3900	2.2683	2.2683	3.1243	2.8687	3.1243	2.8687
O2	1.1847		2.2933	2.2933	3.4071	3.4071	4.2137	3.9219	4.2137	3.9219
O3	1.3900	2.2933		2.2567	1.3900	2.3000	2.0362	2.0411	3.1952	2.8776
O4	1.3900	2.2933	2.2567		2.3000	1.3900	3.1952	2.8776	2.0362	2.0411
C5	2.2683	3.4071	1.3900	2.3000		1.5318	1.0960	1.1009	2.2039	2.1956
C6	2.2683	3.4071	2.3000	1.3900	1.5318		2.2039	2.1956	1.0960	1.1009
H7	3.1243	4.2137	2.0362	3.1952	1.0960	2.2039		1.7894	2.8459	2.4064
H8	2.8687	3.9219	2.0411	2.8776	1.1009	2.1956	1.7894		2.4064	3.0628
H9	3.1243	4.2137	3.1952	2.0362	2.2039	1.0960	2.8459	2.4064		1.7894
H10	2.8687	3.9219	2.8776	2.0411	2.1956	1.1009	2.4064	3.0628	1.7894

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	109.361	C1	O4	C6	109.361
O2	C1	O3	125.733	O2	C1	O4	125.733
O3	C1	O4	108.535	O3	C5	C6	103.740
O3	C5	H7	109.417	O3	C5	H8	109.506
O4	C6	C5	103.740	O4	C6	H9	109.417
O4	C6	H10	109.506	C5	C6	H9	112.957
C5	C6	H10	111.979	C6	C5	H7	112.957
C6	C5	H8	111.979	H7	C5	H8	109.083
H9	C6	H10	109.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.915
2	O	-0.492
3	O	-0.558
4	O	-0.558
5	C	0.935
6	C	0.935
7	H	-0.269
8	H	-0.320
9	H	-0.269
10	H	-0.320

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	-4.871	4.871
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.401	0.230	0.000
y	0.230	-36.295	0.000
z	0.000	0.000	-36.341

Traceless
	x	y	z
x	3.917	0.230	0.000
y	0.230	-1.924	0.000
z	0.000	0.000	-1.993

Polar
3z²-r²	-3.986
x²-y²	3.895
xy	0.230
xz	0.000
yz	0.000

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

	x	y	z
x	5.264	0.161	0.000
y	0.161	6.369	0.000
z	0.000	0.000	8.458

<r²> (average value of r²) Å²

<r²>	127.738
(<r²>)^1/2	11.302

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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