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/3-21G*

	hartrees
Energy at 0K	-340.401082
Energy at 298.15K
HF Energy	-340.401082
Nuclear repulsion energy	241.931857

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	2983	21.42
2	A₁	1935	1834	500.68
3	A₁	1591	1508	0.17
4	A₁	1384	1311	0.44
5	A₁	1080	1024	182.65
6	A₁	951	901	16.35
7	A₁	855	810	3.10
8	A₁	718	681	2.78
9	A₂	3190	3024	0.00
10	A₂	1277	1211	0.00
11	A₂	1142	1082	0.00
12	A₂	108i	102i	0.00
13	B₁	3213	3045	21.51
14	B₁	1248	1183	0.11
15	B₁	880	834	0.11
16	B₁	740	702	29.67
17	B₁	167	158	4.45
18	B₂	3141	2977	17.41
19	B₂	1575	1493	4.98
20	B₂	1421	1347	2.87
21	B₂	1098	1041	227.87
22	B₂	1035	981	77.73
23	B₂	742	703	1.46
24	B₂	514	487	0.13

Unscaled Zero Point Vibrational Energy (zpe) 16467.7 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 15608.1 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 wB97X-D/3-21G*

A	B	C
0.26034	0.12320	0.08640

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.891
O2	0.000	0.000	2.084
O3	0.000	1.120	0.071
O4	0.000	-1.120	0.071
C5	0.000	0.784	-1.324
C6	0.000	-0.784	-1.324
H7	-0.888	1.187	-1.817
H8	0.888	1.187	-1.817
H9	0.888	-1.187	-1.817
H10	-0.888	-1.187	-1.817

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1930	1.3880	1.3880	2.3498	2.3498	3.0870	3.0870	3.0870	3.0870
O2	1.1930		2.3035	2.3035	3.4972	3.4972	4.1730	4.1730	4.1730	4.1730
O3	1.3880	2.3035		2.2397	1.4351	2.3601	2.0873	2.0873	3.1103	3.1103
O4	1.3880	2.3035	2.2397		2.3601	1.4351	3.1103	3.1103	2.0873	2.0873
C5	2.3498	3.4972	1.4351	2.3601		1.5675	1.0925	1.0925	2.2170	2.2170
C6	2.3498	3.4972	2.3601	1.4351	1.5675		2.2170	2.2170	1.0925	1.0925
H7	3.0870	4.1730	2.0873	3.1103	1.0925	2.2170		1.7757	2.9648	2.3742
H8	3.0870	4.1730	2.0873	3.1103	1.0925	2.2170	1.7757		2.3742	2.9648
H9	3.0870	4.1730	3.1103	2.0873	2.2170	1.0925	2.9648	2.3742		1.7757
H10	3.0870	4.1730	3.1103	2.0873	2.2170	1.0925	2.3742	2.9648	1.7757

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	112.669	C1	O4	C6	112.669
O2	C1	O3	126.213	O2	C1	O4	126.213
O3	C1	O4	107.574	O3	C5	C6	103.544
O3	C5	H7	110.604	O3	C5	H8	110.604
O4	C6	C5	103.544	O4	C6	H9	110.604
O4	C6	H10	110.604	C5	C6	H9	111.667
C5	C6	H10	111.667	C6	C5	H7	111.667
C6	C5	H8	111.667	H7	C5	H8	108.708
H9	C6	H10	108.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.919
2	O	-0.485
3	O	-0.513
4	O	-0.513
5	C	-0.217
6	C	-0.217
7	H	0.257
8	H	0.257
9	H	0.257
10	H	0.257

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	-5.662	5.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.640	0.000	0.000
y	0.000	-36.814	0.000
z	0.000	0.000	-34.794

Traceless
	x	y	z
x	4.164	0.000	0.000
y	0.000	-3.596	0.000
z	0.000	0.000	-0.567

Polar
3z²-r²	-1.135
x²-y²	5.173
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	3.530	0.000	0.000
y	0.000	4.425	0.000
z	0.000	0.000	6.848

<r²> (average value of r²) Å²

<r²>	131.795
(<r²>)^1/2	11.480

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-340.401822
Energy at 298.15K	-340.408260
HF Energy	-340.401822
Nuclear repulsion energy	242.526821

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3032	2.62
2	A	3133	2969	13.84
3	A	1941	1839	484.67
4	A	1580	1497	0.17
5	A	1394	1321	1.08
6	A	1274	1207	14.76
7	A	1150	1090	0.00
8	A	1069	1013	164.14
9	A	957	907	15.38
10	A	857	812	5.20
11	A	715	678	2.95
12	A	169	160	0.64
13	B	3213	3046	15.26
14	B	3133	2969	24.00
15	B	1570	1488	6.60
16	B	1418	1344	1.98
17	B	1245	1180	0.73
18	B	1086	1029	226.68
19	B	1034	980	61.43
20	B	917	869	0.65
21	B	750	711	30.51
22	B	681	646	2.43
23	B	516	489	0.06
24	B	175	166	4.18

Unscaled Zero Point Vibrational Energy (zpe) 16586.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 15720.5 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/3-21G*

A	B	C
0.26191	0.12366	0.08772

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.883
O2	0.000	0.000	2.079
O3	0.000	1.130	0.062
O4	0.000	-1.130	0.062
C5	0.228	0.736	-1.318
C6	-0.228	-0.736	-1.318
H7	-0.353	1.366	-1.990
H8	1.292	0.815	-1.560
H9	0.353	-1.366	-1.990
H10	-1.292	-0.815	-1.560

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1961	1.3968	1.3968	2.3314	2.3314	3.1999	2.8811	3.1999	2.8811
O2	1.1961		2.3119	2.3119	3.4828	3.4828	4.3058	3.9465	4.3058	3.9465
O3	1.3968	2.3119		2.2607	1.4531	2.3320	2.0949	2.0977	3.2502	2.8435
O4	1.3968	2.3119	2.2607		2.3320	1.4531	3.2502	2.8435	2.0949	2.0977
C5	2.3314	3.4828	1.4531	2.3320		1.5404	1.0888	1.0947	2.2098	2.1849
C6	2.3314	3.4828	2.3320	1.4531	1.5404		2.2098	2.1849	1.0888	1.0947
H7	3.1999	4.3058	2.0949	3.2502	1.0888	2.2098		1.7877	2.8215	2.4128
H8	2.8811	3.9465	2.0977	2.8435	1.0947	2.1849	1.7877		2.4128	3.0556
H9	3.1999	4.3058	3.2502	2.0949	2.2098	1.0888	2.8215	2.4128		1.7877
H10	2.8811	3.9465	2.8435	2.0977	2.1849	1.0947	2.4128	3.0556	1.7877

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	109.764	C1	O4	C6	109.764
O2	C1	O3	125.980	O2	C1	O4	125.980
O3	C1	O4	108.041	O3	C5	C6	102.303
O3	C5	H7	110.179	O3	C5	H8	110.049
O4	C6	C5	102.303	O4	C6	H9	110.179
O4	C6	H10	110.049	C5	C6	H9	113.266
C5	C6	H10	110.893	C6	C5	H7	113.266
C6	C5	H8	110.893	H7	C5	H8	109.918
H9	C6	H10	109.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.917
2	O	-0.484
3	O	-0.511
4	O	-0.511
5	C	-0.219
6	C	-0.219
7	H	0.259
8	H	0.255
9	H	0.259
10	H	0.255

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	-5.588	5.588
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.648	0.318	0.000
y	0.318	-36.885	0.000
z	0.000	0.000	-34.637

Traceless
	x	y	z
x	4.112	0.318	0.000
y	0.318	-3.742	0.000
z	0.000	0.000	-0.371

Polar
3z²-r²	-0.741
x²-y²	5.236
xy	0.318
xz	0.000
yz	0.000

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

	x	y	z
x	3.606	0.115	0.000
y	0.115	4.362	0.000
z	0.000	0.000	6.833

<r²> (average value of r²) Å²

<r²>	130.592
(<r²>)^1/2	11.428

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

using model chemistry: wB97X-D/3-21G*

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/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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