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/6-311G**

	hartrees
Energy at 0K	-342.358225
Energy at 298.15K
HF Energy	-342.358225
Nuclear repulsion energy	246.573572

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	3079	45.47
2	A₁	2003	2003	688.72
3	A₁	1559	1559	1.53
4	A₁	1405	1405	0.22
5	A₁	1253	1253	256.21
6	A₁	958	958	9.46
7	A₁	860	860	36.98
8	A₁	735	735	0.92
9	A₂	3112	3112	0.00
10	A₂	1264	1264	0.00
11	A₂	1170	1170	0.00
12	A₂	194i	194i	0.00
13	B₁	3132	3132	33.46
14	B₁	1281	1281	2.14
15	B₁	852	852	0.99
16	B₁	783	783	28.70
17	B₁	133	133	2.13
18	B₂	3074	3074	19.72
19	B₂	1546	1546	6.38
20	B₂	1421	1421	18.27
21	B₂	1238	1238	3.40
22	B₂	1071	1071	336.01
23	B₂	764	764	1.37
24	B₂	522	522	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16509.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16509.5 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 M06-2X/6-311G**

A	B	C
0.26457	0.12949	0.08989

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

Geometric Data calculated at M06-2X/6-311G**

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	1.125	0.058
O4	0.000	-1.125	0.058
C5	0.000	0.775	-1.281
C6	0.000	-0.775	-1.281
H7	-0.888	1.185	-1.764
H8	0.888	1.185	-1.764
H9	0.888	-1.185	-1.764
H10	-0.888	-1.185	-1.764

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1748	1.3840	1.3840	2.2817	2.2817	3.0175	3.0175	3.0175	3.0175
O2	1.1748		2.2785	2.2785	3.4101	3.4101	4.0819	4.0819	4.0819	4.0819
O3	1.3840	2.2785		2.2491	1.3840	2.3243	2.0280	2.0280	3.0731	3.0731
O4	1.3840	2.2785	2.2491		2.3243	1.3840	3.0731	3.0731	2.0280	2.0280
C5	2.2817	3.4101	1.3840	2.3243		1.5502	1.0910	1.0910	2.2057	2.2057
C6	2.2817	3.4101	2.3243	1.3840	1.5502		2.2057	2.2057	1.0910	1.0910
H7	3.0175	4.0819	2.0280	3.0731	1.0910	2.2057		1.7765	2.9622	2.3704
H8	3.0175	4.0819	2.0280	3.0731	1.0910	2.2057	1.7765		2.3704	2.9622
H9	3.0175	4.0819	3.0731	2.0280	2.2057	1.0910	2.9622	2.3704		1.7765
H10	3.0175	4.0819	3.0731	2.0280	2.2057	1.0910	2.3704	2.9622	1.7765

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	111.033	C1	O4	C6	111.033
O2	C1	O3	125.658	O2	C1	O4	125.658
O3	C1	O4	108.685	O3	C5	C6	104.624
O3	C5	H7	109.477	O3	C5	H8	109.477
O4	C6	C5	104.624	O4	C6	H9	109.477
O4	C6	H10	109.477	C5	C6	H9	112.077
C5	C6	H10	112.077	C6	C5	H7	112.077
C6	C5	H8	112.077	H7	C5	H8	109.001
H9	C6	H10	109.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.553
2	O	-0.330
3	O	-0.327
4	O	-0.327
5	C	-0.097
6	C	-0.097
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156

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	-4.899	4.899
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.027	0.000	0.000
y	0.000	-36.596	0.000
z	0.000	0.000	-35.658

Traceless
	x	y	z
x	4.100	0.000	0.000
y	0.000	-2.754	0.000
z	0.000	0.000	-1.346

Polar
3z²-r²	-2.692
x²-y²	4.569
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	4.213	0.000	0.000
y	0.000	5.135	0.000
z	0.000	0.000	7.227

<r²> (average value of r²) Å²

<r²>	127.897
(<r²>)^1/2	11.309

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-342.359127
Energy at 298.15K	-342.365562
HF Energy	-342.359127
Nuclear repulsion energy	247.198523

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3159	15.02
2	A	3059	3059	22.88
3	A	2007	2007	670.65
4	A	1551	1551	1.99
5	A	1412	1412	5.33
6	A	1274	1274	36.54
7	A	1247	1247	182.08
8	A	1164	1164	27.80
9	A	963	963	2.92
10	A	857	857	41.35
11	A	733	733	1.13
12	A	140	140	0.57
13	B	3167	3167	17.35
14	B	3067	3067	40.23
15	B	1542	1542	7.63
16	B	1416	1416	16.35
17	B	1288	1288	6.93
18	B	1212	1212	3.68
19	B	1066	1066	311.35
20	B	910	910	9.11
21	B	793	793	30.20
22	B	691	691	0.88
23	B	522	522	0.04
24	B	141	141	1.91

Unscaled Zero Point Vibrational Energy (zpe) 16690.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16690.1 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 M06-2X/6-311G**

A	B	C
0.26624	0.12999	0.09124

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
O2	0.000	0.000	2.034
O3	0.000	1.125	0.047
O4	0.000	-1.125	0.047
C5	0.203	0.740	-1.271
C6	-0.203	-0.740	-1.271
H7	-0.412	1.351	-1.929
H8	1.257	0.869	-1.534
H9	0.412	-1.351	-1.929
H10	-1.257	-0.869	-1.534

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1745	1.3875	1.3875	2.2642	2.2642	3.1255	2.8396	3.1255	2.8396
O2	1.1745		2.2833	2.2833	3.3926	3.3926	4.2068	3.8813	4.2068	3.8813
O3	1.3875	2.2833		2.2491	1.3875	2.2921	2.0305	2.0359	3.1941	2.8376
O4	1.3875	2.2833	2.2491		2.2921	1.3875	3.1941	2.8376	2.0305	2.0359
C5	2.2642	3.3926	1.3875	2.2921		1.5347	1.0887	1.0941	2.2023	2.1886
C6	2.2642	3.3926	2.2921	1.3875	1.5347		2.2023	2.1886	1.0887	1.0941
H7	3.1255	4.2068	2.0305	3.1941	1.0887	2.2023		1.7822	2.8258	2.4081
H8	2.8396	3.8813	2.0359	2.8376	1.0941	2.1886	1.7822		2.4081	3.0565
H9	3.1255	4.2068	3.1941	2.0305	2.2023	1.0887	2.8258	2.4081		1.7822
H10	2.8396	3.8813	2.8376	2.0359	2.1886	1.0941	2.4081	3.0565	1.7822

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	109.363	C1	O4	C6	109.363
O2	C1	O3	125.855	O2	C1	O4	125.855
O3	C1	O4	108.289	O3	C5	C6	103.208
O3	C5	H7	109.584	O3	C5	H8	109.688
O4	C6	C5	103.208	O4	C6	H9	109.584
O4	C6	H10	109.688	C5	C6	H9	113.073
C5	C6	H10	111.629	C6	C5	H7	113.073
C6	C5	H8	111.629	H7	C5	H8	109.470
H9	C6	H10	109.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.554
2	O	-0.325
3	O	-0.328
4	O	-0.328
5	C	-0.100
6	C	-0.100
7	H	0.157
8	H	0.156
9	H	0.157
10	H	0.156

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	-4.838	4.838
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.119	0.227	0.000
y	0.227	-36.599	0.000
z	0.000	0.000	-35.445

Traceless
	x	y	z
x	3.903	0.227	0.000
y	0.227	-2.817	0.000
z	0.000	0.000	-1.086

Polar
3z²-r²	-2.171
x²-y²	4.480
xy	0.227
xz	0.000
yz	0.000

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

	x	y	z
x	4.320	0.146	0.000
y	0.146	5.090	0.000
z	0.000	0.000	7.191

<r²> (average value of r²) Å²

<r²>	126.732
(<r²>)^1/2	11.258

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

using model chemistry: M06-2X/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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