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 M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.405698
Energy at 298.15K
HF Energy	-342.405698
Nuclear repulsion energy	246.705974

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 M06-2X/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2947	51.11
2	A₁	1976	1888	709.94
3	A₁	1558	1489	1.54
4	A₁	1406	1344	0.03
5	A₁	1248	1192	258.86
6	A₁	961	919	8.10
7	A₁	859	821	39.21
8	A₁	735	702	0.92
9	A₂	3113	2975	0.00
10	A₂	1270	1213	0.00
11	A₂	1174	1122	0.00
12	A₂	187i	179i	0.00
13	B₁	3134	2995	26.75
14	B₁	1281	1224	3.02
15	B₁	852	814	0.83
16	B₁	788	753	26.84
17	B₁	138	132	1.63
18	B₂	3078	2942	14.46
19	B₂	1546	1477	6.24
20	B₂	1426	1362	16.00
21	B₂	1234	1180	4.67
22	B₂	1071	1024	309.75
23	B₂	761	728	0.84
24	B₂	518	495	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16511.4 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 15779.9 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 M06-2X/aug-cc-pVTZ

A	B	C
0.26530	0.12947	0.08995

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.040
O3	0.000	1.123	0.057
O4	0.000	-1.123	0.057
C5	0.000	0.773	-1.281
C6	0.000	-0.773	-1.281
H7	-0.886	1.183	-1.764
H8	0.886	1.183	-1.764
H9	0.886	-1.183	-1.764
H10	-0.886	-1.183	-1.764

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1758	1.3834	1.3834	2.2807	2.2807	3.0155	3.0155	3.0155	3.0155
O2	1.1758		2.2792	2.2792	3.4103	3.4103	4.0812	4.0812	4.0812	4.0812
O3	1.3834	2.2792		2.2469	1.3834	2.3215	2.0261	2.0261	3.0696	3.0696
O4	1.3834	2.2792	2.2469		2.3215	1.3834	3.0696	3.0696	2.0261	2.0261
C5	2.2807	3.4103	1.3834	2.3215		1.5468	1.0892	1.0892	2.2016	2.2016
C6	2.2807	3.4103	2.3215	1.3834	1.5468		2.2016	2.2016	1.0892	1.0892
H7	3.0155	4.0812	2.0261	3.0696	1.0892	2.2016		1.7725	2.9568	2.3667
H8	3.0155	4.0812	2.0261	3.0696	1.0892	2.2016	1.7725		2.3667	2.9568
H9	3.0155	4.0812	3.0696	2.0261	2.2016	1.0892	2.9568	2.3667		1.7725
H10	3.0155	4.0812	3.0696	2.0261	2.2016	1.0892	2.3667	2.9568	1.7725

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	111.043	C1	O4	C6	111.043
O2	C1	O3	125.699	O2	C1	O4	125.699
O3	C1	O4	108.602	O3	C5	C6	104.656
O3	C5	H7	109.480	O3	C5	H8	109.480
O4	C6	C5	104.656	O4	C6	H9	109.480
O4	C6	H10	109.480	C5	C6	H9	112.107
C5	C6	H10	112.107	C6	C5	H7	112.107
C6	C5	H8	112.107	H7	C5	H8	108.908
H9	C6	H10	108.908

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.482
2	O	-0.608
3	O	-0.227
4	O	-0.227
5	C	-0.256
6	C	-0.256
7	H	0.273
8	H	0.273
9	H	0.273
10	H	0.273

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	-4.919	4.919
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.295	0.000	0.000
y	0.000	-36.412	0.000
z	0.000	0.000	-36.434

Traceless
	x	y	z
x	4.128	0.000	0.000
y	0.000	-2.047	0.000
z	0.000	0.000	-2.081

Polar
3z²-r²	-4.162
x²-y²	4.117
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	5.051	0.000	0.000
y	0.000	6.276	0.000
z	0.000	0.000	8.225

<r²> (average value of r²) Å²

<r²>	127.982
(<r²>)^1/2	11.313

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.406286
Energy at 298.15K	-342.412691
HF Energy	-342.406286
Nuclear repulsion energy	247.230370

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 M06-2X/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3011	14.40
2	A	3068	2933	28.10
3	A	1979	1891	694.49
4	A	1552	1483	1.80
5	A	1412	1349	2.42
6	A	1277	1220	33.03
7	A	1244	1189	192.68
8	A	1167	1116	27.32
9	A	966	923	2.97
10	A	856	818	43.10
11	A	733	700	1.14
12	A	117	112	0.34
13	B	3160	3020	14.55
14	B	3075	2939	31.32
15	B	1543	1475	6.87
16	B	1420	1357	14.23
17	B	1287	1230	6.60
18	B	1213	1159	3.91
19	B	1066	1019	294.96
20	B	905	865	6.06
21	B	794	759	27.12
22	B	695	664	0.59
23	B	518	495	0.04
24	B	144	137	1.39

Unscaled Zero Point Vibrational Energy (zpe) 16670.3 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 15931.8 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 M06-2X/aug-cc-pVTZ

A	B	C
0.26674	0.12989	0.09109

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

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	2.036
O3	0.000	1.123	0.048
O4	0.000	-1.123	0.048
C5	0.187	0.744	-1.272
C6	-0.187	-0.744	-1.272
H7	-0.453	1.341	-1.917
H8	1.230	0.899	-1.555
H9	0.453	-1.341	-1.917
H10	-1.230	-0.899	-1.555

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1755	1.3863	1.3863	2.2661	2.2661	3.1173	2.8555	3.1173	2.8555
O2	1.1755		2.2833	2.2833	3.3956	3.3956	4.1987	3.9004	4.1987	3.9004
O3	1.3863	2.2833		2.2469	1.3863	2.2942	2.0285	2.0329	3.1842	2.8586
O4	1.3863	2.2833	2.2469		2.2942	1.3863	3.1842	2.8586	2.0285	2.0329
C5	2.2661	3.3956	1.3863	2.2942		1.5335	1.0871	1.0919	2.1979	2.1876
C6	2.2661	3.3956	2.2942	1.3863	1.5335		2.1979	2.1876	1.0871	1.0919
H7	3.1173	4.1987	2.0285	3.1842	1.0871	2.1979		1.7771	2.8299	2.3981
H8	2.8555	3.9004	2.0329	2.8586	1.0919	2.1876	1.7771		2.3981	3.0470
H9	3.1173	4.1987	3.1842	2.0285	2.1979	1.0871	2.8299	2.3981		1.7771
H10	2.8555	3.9004	2.8586	2.0329	2.1876	1.0919	2.3981	3.0470	1.7771

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	109.629	C1	O4	C6	109.629
O2	C1	O3	125.869	O2	C1	O4	125.869
O3	C1	O4	108.263	O3	C5	C6	103.466
O3	C5	H7	109.601	O3	C5	H8	109.653
O4	C6	C5	103.466	O4	C6	H9	109.601
O4	C6	H10	109.653	C5	C6	H9	112.907
C5	C6	H10	111.761	C6	C5	H7	112.907
C6	C5	H8	111.761	H7	C5	H8	109.288
H9	C6	H10	109.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.515
2	O	-0.625
3	O	-0.247
4	O	-0.247
5	C	-0.284
6	C	-0.284
7	H	0.296
8	H	0.290
9	H	0.296
10	H	0.290

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	-4.880	4.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.390	0.268	0.000
y	0.268	-36.445	0.000
z	0.000	0.000	-36.225

Traceless
	x	y	z
x	3.945	0.268	0.000
y	0.268	-2.138	0.000
z	0.000	0.000	-1.808

Polar
3z²-r²	-3.615
x²-y²	4.055
xy	0.268
xz	0.000
yz	0.000

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

	x	y	z
x	5.169	0.144	0.000
y	0.144	6.218	0.000
z	0.000	0.000	8.194

<r²> (average value of r²) Å²

<r²>	127.007
(<r²>)^1/2	11.270

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

using model chemistry: M06-2X/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: M06-2X/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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