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 HF/CEP-121G

	hartrees
Energy at 0K	-65.710120
Energy at 298.15K
HF Energy	-65.710120
Nuclear repulsion energy	131.427009

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	2963	59.49
2	A₁	1941	1771	797.79
3	A₁	1685	1538	0.77
4	A₁	1516	1383	0.11
5	A₁	1274	1163	288.31
6	A₁	1012	923	23.20
7	A₁	839	766	38.76
8	A₁	743	678	2.34
9	A₂	3293	3005	0.00
10	A₂	1359	1240	0.00
11	A₂	1269	1158	0.00
12	A₂	175i	159i	0.00
13	B₁	3317	3027	59.41
14	B₁	1359	1240	3.87
15	B₁	930	848	1.51
16	B₁	782	714	65.07
17	B₁	122	111	5.56
18	B₂	3234	2951	27.86
19	B₂	1672	1526	5.10
20	B₂	1529	1396	7.41
21	B₂	1253	1143	2.41
22	B₂	1070	976	376.33
23	B₂	802	732	0.34
24	B₂	509	464	0.30

Unscaled Zero Point Vibrational Energy (zpe) 17289.3 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 15776.5 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 HF/CEP-121G

A	B	C
0.26078	0.12405	0.08677

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

Geometric Data calculated at HF/CEP-121G

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	2.085
O3	0.000	1.134	0.053
O4	0.000	-1.134	0.053
C5	0.000	0.780	-1.313
C6	0.000	-0.780	-1.313
H7	-0.881	1.193	-1.781
H8	0.881	1.193	-1.781
H9	0.881	-1.193	-1.781
H10	-0.881	-1.193	-1.781

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1942	1.4105	1.4105	2.3380	2.3380	3.0562	3.0562	3.0562	3.0562
O2	1.1942		2.3277	2.3277	3.4866	3.4866	4.1411	4.1411	4.1411	4.1411
O3	1.4105	2.3277		2.2685	1.4105	2.3517	2.0352	2.0352	3.0912	3.0912
O4	1.4105	2.3277	2.2685		2.3517	1.4105	3.0912	3.0912	2.0352	2.0352
C5	2.3380	3.4866	1.4105	2.3517		1.5609	1.0797	1.0797	2.2114	2.2114
C6	2.3380	3.4866	2.3517	1.4105	1.5609		2.2114	2.2114	1.0797	1.0797
H7	3.0562	4.1411	2.0352	3.0912	1.0797	2.2114		1.7619	2.9662	2.3863
H8	3.0562	4.1411	2.0352	3.0912	1.0797	2.2114	1.7619		2.3863	2.9662
H9	3.0562	4.1411	3.0912	2.0352	2.2114	1.0797	2.9662	2.3863		1.7619
H10	3.0562	4.1411	3.0912	2.0352	2.2114	1.0797	2.3863	2.9662	1.7619

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	111.946	C1	O4	C6	111.946
O2	C1	O3	126.473	O2	C1	O4	126.473
O3	C1	O4	107.054	O3	C5	C6	104.527
O3	C5	H7	108.905	O3	C5	H8	108.905
O4	C6	C5	104.527	O4	C6	H9	108.905
O4	C6	H10	108.905	C5	C6	H9	112.472
C5	C6	H10	112.472	C6	C5	H7	112.472
C6	C5	H8	112.472	H7	C5	H8	109.362
H9	C6	H10	109.362

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.418
2	O	-0.185
3	O	-0.358
4	O	-0.358
5	C	-0.118
6	C	-0.118
7	H	0.180
8	H	0.180
9	H	0.180
10	H	0.180

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	-6.273	6.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.332	0.000	0.000
y	0.000	-39.292	0.000
z	0.000	0.000	-37.046

Traceless
	x	y	z
x	5.837	0.000	0.000
y	0.000	-4.603	0.000
z	0.000	0.000	-1.234

Polar
3z²-r²	-2.468
x²-y²	6.960
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	3.990	0.000	0.000
y	0.000	4.713	0.000
z	0.000	0.000	7.126

<r²> (average value of r²) Å²

<r²>	107.512
(<r²>)^1/2	10.369

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-65.710459
Energy at 298.15K	-65.716825
HF Energy	-65.710459
Nuclear repulsion energy	131.617212

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3017	12.29
2	A	3235	2952	40.33
3	A	1944	1774	785.08
4	A	1677	1530	0.93
5	A	1519	1386	2.77
6	A	1358	1239	17.96
7	A	1286	1174	114.53
8	A	1249	1139	154.68
9	A	1014	925	16.23
10	A	837	764	39.77
11	A	740	676	2.58
12	A	64	58	0.62
13	B	3323	3032	46.77
14	B	3229	2946	42.64
15	B	1668	1522	6.47
16	B	1526	1392	6.70
17	B	1359	1240	6.08
18	B	1243	1134	4.87
19	B	1073	979	352.27
20	B	958	874	14.08
21	B	789	720	64.80
22	B	756	690	2.03
23	B	509	465	0.24
24	B	131	119	5.14

Unscaled Zero Point Vibrational Energy (zpe) 17395.3 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 15873.2 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 HF/CEP-121G

A	B	C
0.26160	0.12436	0.08754

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.888
O2	0.000	0.000	2.082
O3	0.000	1.134	0.046
O4	0.000	-1.134	0.046
C5	0.161	0.760	-1.306
C6	-0.161	-0.760	-1.306
H7	-0.520	1.337	-1.911
H8	1.179	0.961	-1.612
H9	0.520	-1.337	-1.911
H10	-1.179	-0.961	-1.612

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1941	1.4125	1.4125	2.3273	2.3273	3.1449	2.9263	3.1449	2.9263
O2	1.1941		2.3305	2.3305	3.4759	3.4759	4.2428	3.9950	4.2428	3.9950
O3	1.4125	2.3305		2.2687	1.4125	2.3327	2.0351	2.0420	3.1948	2.9207
O4	1.4125	2.3305	2.2687		2.3327	1.4125	3.1948	2.9207	2.0351	2.0420
C5	2.3273	3.4759	1.4125	2.3327		1.5529	1.0781	1.0817	2.2111	2.2021
C6	2.3273	3.4759	2.3327	1.4125	1.5529		2.2111	2.2021	1.0781	1.0817
H7	3.1449	4.2428	2.0351	3.1948	1.0781	2.2111		1.7649	2.8683	2.4090
H8	2.9263	3.9950	2.0420	2.9207	1.0817	2.2021	1.7649		2.4090	3.0418
H9	3.1449	4.2428	3.1948	2.0351	2.2111	1.0781	2.8683	2.4090		1.7649
H10	2.9263	3.9950	2.9207	2.0420	2.2021	1.0817	2.4090	3.0418	1.7649

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	110.939	C1	O4	C6	110.939
O2	C1	O3	126.574	O2	C1	O4	126.574
O3	C1	O4	106.853	O3	C5	C6	103.647
O3	C5	H7	108.859	O3	C5	H8	109.193
O4	C6	C5	103.647	O4	C6	H9	108.859
O4	C6	H10	109.193	C5	C6	H9	113.129
C5	C6	H10	112.165	C6	C5	H7	113.129
C6	C5	H8	112.165	H7	C5	H8	109.602
H9	C6	H10	109.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.422
2	O	-0.180
3	O	-0.361
4	O	-0.361
5	C	-0.120
6	C	-0.120
7	H	0.184
8	H	0.177
9	H	0.184
10	H	0.177

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	-6.227	6.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.376	0.363	0.000
y	0.363	-39.293	0.000
z	0.000	0.000	-36.905

Traceless
	x	y	z
x	5.724	0.363	0.000
y	0.363	-4.653	0.000
z	0.000	0.000	-1.071

Polar
3z²-r²	-2.142
x²-y²	6.917
xy	0.363
xz	0.000
yz	0.000

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

	x	y	z
x	4.037	0.077	0.000
y	0.077	4.697	0.000
z	0.000	0.000	7.115

<r²> (average value of r²) Å²

<r²>	106.945
(<r²>)^1/2	10.341

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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