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 B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.333160
Energy at 298.15K
HF Energy	-342.333160
Nuclear repulsion energy	244.485096

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3015	2969	57.29
2	A₁	1840	1812	609.10
3	A₁	1506	1483	0.40
4	A₁	1352	1331	0.38
5	A₁	1054	1038	203.56
6	A₁	945	930	26.90
7	A₁	854	841	2.91
8	A₁	705	694	4.43
9	A₂	3046	2999	0.00
10	A₂	1221	1202	0.00
11	A₂	1129	1112	0.00
12	A₂	108i	107i	0.00
13	B₁	3069	3022	36.46
14	B₁	1214	1195	1.86
15	B₁	839	826	0.23
16	B₁	737	726	16.60
17	B₁	182	179	1.36
18	B₂	3010	2964	22.70
19	B₂	1494	1471	5.05
20	B₂	1377	1356	30.12
21	B₂	1083	1067	271.02
22	B₂	1020	1004	2.36
23	B₂	726	715	0.03
24	B₂	504	497	0.03

Unscaled Zero Point Vibrational Energy (zpe) 15906.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 15663.1 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 B97D3/aug-cc-pVTZ

A	B	C
0.26456	0.12640	0.08842

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
O2	0.000	0.000	2.054
O3	0.000	1.124	0.081
O4	0.000	-1.124	0.081
C5	0.000	0.772	-1.314
C6	0.000	-0.772	-1.314
H7	-0.893	1.198	-1.778
H8	0.893	1.198	-1.778
H9	0.893	-1.198	-1.778
H10	-0.893	-1.198	-1.778

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1945	1.3669	1.3669	2.3062	2.3062	3.0314	3.0314	3.0314	3.0314
O2	1.1945		2.2701	2.2701	3.4551	3.4551	4.1130	4.1130	4.1130	4.1130
O3	1.3669	2.2701		2.2480	1.4392	2.3541	2.0643	2.0643	3.1061	3.1061
O4	1.3669	2.2701	2.2480		2.3541	1.4392	3.1061	3.1061	2.0643	2.0643
C5	2.3062	3.4551	1.4392	2.3541		1.5439	1.0930	1.0930	2.2123	2.2123
C6	2.3062	3.4551	2.3541	1.4392	1.5439		2.2123	2.2123	1.0930	1.0930
H7	3.0314	4.1130	2.0643	3.1061	1.0930	2.2123		1.7861	2.9886	2.3962
H8	3.0314	4.1130	2.0643	3.1061	1.0930	2.2123	1.7861		2.3962	2.9886
H9	3.0314	4.1130	3.1061	2.0643	2.2123	1.0930	2.9886	2.3962		1.7861
H10	3.0314	4.1130	3.1061	2.0643	2.2123	1.0930	2.3962	2.9886	1.7861

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	110.521	C1	O4	C6	110.521
O2	C1	O3	124.682	O2	C1	O4	124.682
O3	C1	O4	110.637	O3	C5	C6	104.160
O3	C5	H7	108.448	O3	C5	H8	108.448
O4	C6	C5	104.160	O4	C6	H9	108.448
O4	C6	H10	108.448	C5	C6	H9	112.947
C5	C6	H10	112.947	C6	C5	H7	112.947
C6	C5	H8	112.947	H7	C5	H8	109.584
H9	C6	H10	109.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.402
2	O	-0.518
3	O	-0.266
4	O	-0.266
5	C	0.064
6	C	0.064
7	H	0.130
8	H	0.130
9	H	0.130
10	H	0.130

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	-5.311	5.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.193	0.000	0.000
y	0.000	-36.017	0.000
z	0.000	0.000	-36.527

Traceless
	x	y	z
x	4.079	0.000	0.000
y	0.000	-1.657	0.000
z	0.000	0.000	-2.422

Polar
3z²-r²	-4.844
x²-y²	3.824
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	5.333	0.000	0.000
y	0.000	6.761	0.000
z	0.000	0.000	8.946

<r²> (average value of r²) Å²

<r²>	129.748
(<r²>)^1/2	11.391

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.333605
Energy at 298.15K	-342.339987
HF Energy	-342.333605
Nuclear repulsion energy	244.944388

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3020	14.98
2	A	2999	2953	35.36
3	A	1844	1816	598.56
4	A	1496	1473	0.43
5	A	1354	1334	0.21
6	A	1222	1204	11.10
7	A	1129	1112	1.12
8	A	1044	1028	190.65
9	A	941	927	25.71
10	A	855	842	5.06
11	A	703	692	4.61
12	A	146	144	0.22
13	B	3080	3033	25.29
14	B	3004	2958	37.35
15	B	1488	1465	5.97
16	B	1369	1348	25.93
17	B	1212	1194	5.80
18	B	1073	1056	259.47
19	B	1012	997	2.69
20	B	865	851	1.37
21	B	743	731	16.33
22	B	678	667	0.37
23	B	504	497	0.06
24	B	184	181	1.21

Unscaled Zero Point Vibrational Energy (zpe) 16005.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 15761.0 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 B97D3/aug-cc-pVTZ

A	B	C
0.26585	0.12674	0.08941

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
O2	0.000	0.000	2.049
O3	0.000	1.124	0.073
O4	0.000	-1.124	0.073
C5	0.180	0.745	-1.307
C6	-0.180	-0.745	-1.307
H7	-0.482	1.355	-1.924
H8	1.223	0.927	-1.585
H9	0.482	-1.355	-1.924
H10	-1.223	-0.927	-1.585

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1940	1.3694	1.3694	2.2935	2.2935	3.1292	2.8827	3.1292	2.8827
O2	1.1940		2.2736	2.2736	3.4422	3.4422	4.2255	3.9450	4.2255	3.9450
O3	1.3694	2.2736		2.2480	1.4420	2.3296	2.0672	2.0696	3.2193	2.9072
O4	1.3694	2.2736	2.2480		2.3296	1.4420	3.2193	2.9072	2.0672	2.0696
C5	2.2935	3.4422	1.4420	2.3296		1.5319	1.0912	1.0952	2.2089	2.1998
C6	2.2935	3.4422	2.3296	1.4420	1.5319		2.2089	2.1998	1.0912	1.0952
H7	3.1292	4.2255	2.0672	3.2193	1.0912	2.2089		1.7899	2.8754	2.4229
H8	2.8827	3.9450	2.0696	2.9072	1.0952	2.1998	1.7899		2.4229	3.0693
H9	3.1292	4.2255	3.2193	2.0672	2.2089	1.0912	2.8754	2.4229		1.7899
H10	2.8827	3.9450	2.9072	2.0696	2.1998	1.0952	2.4229	3.0693	1.7899

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	109.303	C1	O4	C6	109.303
O2	C1	O3	124.837	O2	C1	O4	124.837
O3	C1	O4	110.326	O3	C5	C6	103.096
O3	C5	H7	108.594	O3	C5	H8	108.541
O4	C6	C5	103.096	O4	C6	H9	108.594
O4	C6	H10	108.541	C5	C6	H9	113.662
C5	C6	H10	112.664	C6	C5	H7	113.662
C6	C5	H8	112.664	H7	C5	H8	109.899
H9	C6	H10	109.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.438
2	O	-0.532
3	O	-0.284
4	O	-0.284
5	C	0.054
6	C	0.054
7	H	0.150
8	H	0.127
9	H	0.150
10	H	0.127

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	-5.273	5.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.260	0.256	0.000
y	0.256	-36.060	0.000
z	0.000	0.000	-36.354

Traceless
	x	y	z
x	3.947	0.256	0.000
y	0.256	-1.752	0.000
z	0.000	0.000	-2.194

Polar
3z²-r²	-4.389
x²-y²	3.799
xy	0.256
xz	0.000
yz	0.000

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

	x	y	z
x	5.438	0.161	0.000
y	0.161	6.703	0.000
z	0.000	0.000	8.914

<r²> (average value of r²) Å²

<r²>	128.876
(<r²>)^1/2	11.352

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

using model chemistry: B97D3/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: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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