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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.425461
Energy at 298.15K
HF Energy	-342.425461
Nuclear repulsion energy	247.155784

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2966	47.83
2	A₁	1925	1842	714.41
3	A₁	1561	1493	0.15
4	A₁	1416	1354	0.61
5	A₁	1153	1103	243.32
6	A₁	994	951	18.71
7	A₁	919	879	0.97
8	A₁	736	704	3.86
9	A₂	3135	2999	0.00
10	A₂	1271	1216	0.00
11	A₂	1176	1125	0.00
12	A₂	78i	75i	0.00
13	B₁	3156	3019	26.65
14	B₁	1272	1217	2.68
15	B₁	879	841	0.37
16	B₁	788	754	23.17
17	B₁	194	185	1.35
18	B₂	3094	2959	16.78
19	B₂	1547	1480	10.80
20	B₂	1442	1379	43.16
21	B₂	1195	1143	258.09
22	B₂	1101	1053	20.45
23	B₂	762	729	0.67
24	B₂	532	509	0.39

Unscaled Zero Point Vibrational Energy (zpe) 16633.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15911.4 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.27081	0.12905	0.09038

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.034
O3	0.000	1.107	0.073
O4	0.000	-1.107	0.073
C5	0.000	0.772	-1.290
C6	0.000	-0.772	-1.290
H7	-0.886	1.185	-1.774
H8	0.886	1.185	-1.774
H9	0.886	-1.185	-1.774
H10	-0.886	-1.185	-1.774

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1764	1.3569	1.3569	2.2827	2.2827	3.0190	3.0190	3.0190	3.0190
O2	1.1764		2.2520	2.2520	3.4130	3.4130	4.0854	4.0854	4.0854	4.0854
O3	1.3569	2.2520		2.2136	1.4036	2.3216	2.0498	2.0498	3.0735	3.0735
O4	1.3569	2.2520	2.2136		2.3216	1.4036	3.0735	3.0735	2.0498	2.0498
C5	2.2827	3.4130	1.4036	2.3216		1.5448	1.0901	1.0901	2.2019	2.2019
C6	2.2827	3.4130	2.3216	1.4036	1.5448		2.2019	2.2019	1.0901	1.0901
H7	3.0190	4.0854	2.0498	3.0735	1.0901	2.2019		1.7713	2.9581	2.3692
H8	3.0190	4.0854	2.0498	3.0735	1.0901	2.2019	1.7713		2.3692	2.9581
H9	3.0190	4.0854	3.0735	2.0498	2.2019	1.0901	2.9581	2.3692		1.7713
H10	3.0190	4.0854	3.0735	2.0498	2.2019	1.0901	2.3692	2.9581	1.7713

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	111.561	C1	O4	C6	111.561
O2	C1	O3	125.343	O2	C1	O4	125.343
O3	C1	O4	109.314	O3	C5	C6	103.782
O3	C5	H7	109.935	O3	C5	H8	109.935
O4	C6	C5	103.782	O4	C6	H9	109.935
O4	C6	H10	109.935	C5	C6	H9	112.215
C5	C6	H10	112.215	C6	C5	H7	112.215
C6	C5	H8	112.215	H7	C5	H8	108.673
H9	C6	H10	108.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.519
2	O	-0.618
3	O	-0.304
4	O	-0.304
5	C	-0.095
6	C	-0.095
7	H	0.224
8	H	0.224
9	H	0.224
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	-5.504	5.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.890	0.000	0.000
y	0.000	-35.783	0.000
z	0.000	0.000	-36.476

Traceless
	x	y	z
x	4.239	0.000	0.000
y	0.000	-1.600	0.000
z	0.000	0.000	-2.640

Polar
3z²-r²	-5.279
x²-y²	3.892
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	5.123	0.000	0.000
y	0.000	6.346	0.000
z	0.000	0.000	8.326

<r²> (average value of r²) Å²

<r²>	127.381
(<r²>)^1/2	11.286

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.425814
Energy at 298.15K	-342.432422
HF Energy	-342.425814
Nuclear repulsion energy	247.594069

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3011	10.38
2	A	3082	2948	31.35
3	A	1929	1845	701.64
4	A	1548	1481	0.09
5	A	1414	1353	0.02
6	A	1275	1219	14.20
7	A	1176	1125	23.44
8	A	1137	1088	207.19
9	A	988	945	15.15
10	A	921	881	2.57
11	A	733	702	3.86
12	A	174	166	0.24
13	B	3161	3024	18.53
14	B	3084	2950	27.80
15	B	1537	1471	10.71
16	B	1434	1372	39.85
17	B	1263	1208	5.03
18	B	1181	1130	255.17
19	B	1095	1047	15.17
20	B	913	873	0.39
21	B	793	759	22.96
22	B	714	683	1.10
23	B	533	510	0.31
24	B	193	185	1.20

Unscaled Zero Point Vibrational Energy (zpe) 16712.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15987.3 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.27172	0.12949	0.09138

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.849
O2	0.000	0.000	2.027
O3	0.000	1.113	0.062
O4	0.000	-1.113	0.062
C5	0.224	0.726	-1.282
C6	-0.224	-0.726	-1.282
H7	-0.358	1.362	-1.944
H8	1.287	0.824	-1.514
H9	0.358	-1.362	-1.944
H10	-1.287	-0.824	-1.514

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1779	1.3632	1.3632	2.2630	2.2630	3.1283	2.8145	3.1283	2.8145
O2	1.1779		2.2584	2.2584	3.3957	3.3957	4.2137	3.8571	4.2137	3.8571
O3	1.3632	2.2584		2.2261	1.4170	2.2891	2.0532	2.0555	3.2059	2.8093
O4	1.3632	2.2584	2.2261		2.2891	1.4170	3.2059	2.8093	2.0532	2.0555
C5	2.2630	3.3957	1.4170	2.2891		1.5195	1.0866	1.0921	2.1941	2.1766
C6	2.2630	3.3957	2.2891	1.4170	1.5195		2.1941	2.1766	1.0866	1.0921
H7	3.1283	4.2137	2.0532	3.2059	1.0866	2.1941		1.7830	2.8157	2.4131
H8	2.8145	3.8571	2.0555	2.8093	1.0921	2.1766	1.7830		2.4131	3.0556
H9	3.1283	4.2137	3.2059	2.0532	2.1941	1.0866	2.8157	2.4131		1.7830
H10	2.8145	3.8571	2.8093	2.0555	2.1766	1.0921	2.4131	3.0556	1.7830

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	108.955	C1	O4	C6	108.955
O2	C1	O3	125.266	O2	C1	O4	125.266
O3	C1	O4	109.467	O3	C5	C6	102.380
O3	C5	H7	109.481	O3	C5	H8	109.331
O4	C6	C5	102.380	O4	C6	H9	109.481
O4	C6	H10	109.331	C5	C6	H9	113.641
C5	C6	H10	111.866	C6	C5	H7	113.641
C6	C5	H8	111.866	H7	C5	H8	109.839
H9	C6	H10	109.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.553
2	O	-0.631
3	O	-0.322
4	O	-0.322
5	C	-0.113
6	C	-0.113
7	H	0.244
8	H	0.230
9	H	0.244
10	H	0.230

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	-5.460	5.460
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.953	0.273	0.000
y	0.273	-35.821	0.000
z	0.000	0.000	-36.313

Traceless
	x	y	z
x	4.114	0.273	0.000
y	0.273	-1.688	0.000
z	0.000	0.000	-2.426

Polar
3z²-r²	-4.852
x²-y²	3.869
xy	0.273
xz	0.000
yz	0.000

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

	x	y	z
x	5.208	0.140	0.000
y	0.140	6.294	0.000
z	0.000	0.000	8.303

<r²> (average value of r²) Å²

<r²>	126.535
(<r²>)^1/2	11.249

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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