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/3-21G*

	hartrees
Energy at 0K	-340.357103
Energy at 298.15K
HF Energy	-340.357103
Nuclear repulsion energy	241.604410

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3106	2942	15.18
2	A₁	1955	1852	509.22
3	A₁	1573	1490	0.33
4	A₁	1377	1305	0.65
5	A₁	1097	1039	186.02
6	A₁	939	890	12.90
7	A₁	862	816	4.28
8	A₁	719	681	2.55
9	A₂	3148	2982	0.00
10	A₂	1273	1206	0.00
11	A₂	1128	1069	0.00
12	A₂	163i	154i	0.00
13	B₁	3169	3001	13.83
14	B₁	1239	1174	0.46
15	B₁	850	805	0.69
16	B₁	747	708	34.98
17	B₁	149	141	4.80
18	B₂	3101	2938	11.89
19	B₂	1557	1475	3.96
20	B₂	1418	1343	6.03
21	B₂	1117	1058	198.64
22	B₂	1046	991	96.96
23	B₂	742	703	2.59
24	B₂	518	491	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16333.5 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 15471.1 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/3-21G*

A	B	C
0.25959	0.12282	0.08613

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.879
O2	0.000	0.000	2.079
O3	0.000	1.136	0.083
O4	0.000	-1.136	0.083
C5	0.000	0.782	-1.337
C6	0.000	-0.782	-1.337
H7	-0.896	1.196	-1.798
H8	0.896	1.196	-1.798
H9	0.896	-1.196	-1.798
H10	-0.896	-1.196	-1.798

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1998	1.3872	1.3872	2.3504	2.3504	3.0664	3.0664	3.0664	3.0664
O2	1.1998		2.2967	2.2967	3.5047	3.5047	4.1555	4.1555	4.1555	4.1555
O3	1.3872	2.2967		2.2716	1.4636	2.3863	2.0847	2.0847	3.1269	3.1269
O4	1.3872	2.2967	2.2716		2.3863	1.4636	3.1269	3.1269	2.0847	2.0847
C5	2.3504	3.5047	1.4636	2.3863		1.5639	1.0892	1.0892	2.2194	2.2194
C6	2.3504	3.5047	2.3863	1.4636	1.5639		2.2194	2.2194	1.0892	1.0892
H7	3.0664	4.1555	2.0847	3.1269	1.0892	2.2194		1.7915	2.9879	2.3912
H8	3.0664	4.1555	2.0847	3.1269	1.0892	2.2194	1.7915		2.3912	2.9879
H9	3.0664	4.1555	3.1269	2.0847	2.2194	1.0892	2.9879	2.3912		1.7915
H10	3.0664	4.1555	3.1269	2.0847	2.2194	1.0892	2.3912	2.9879	1.7915

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	111.047	C1	O4	C6	111.047
O2	C1	O3	125.037	O2	C1	O4	125.037
O3	C1	O4	109.926	O3	C5	C6	103.990
O3	C5	H7	108.612	O3	C5	H8	108.612
O4	C6	C5	103.990	O4	C6	H9	108.612
O4	C6	H10	108.612	C5	C6	H9	112.322
C5	C6	H10	112.322	C6	C5	H7	112.322
C6	C5	H8	112.322	H7	C5	H8	110.655
H9	C6	H10	110.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.924
2	O	-0.477
3	O	-0.525
4	O	-0.525
5	C	-0.188
6	C	-0.188
7	H	0.245
8	H	0.245
9	H	0.245
10	H	0.245

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	-5.631	5.631
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.978	0.000	0.000
y	0.000	-37.322	0.000
z	0.000	0.000	-35.074

Traceless
	x	y	z
x	4.220	0.000	0.000
y	0.000	-3.796	0.000
z	0.000	0.000	-0.424

Polar
3z²-r²	-0.848
x²-y²	5.344
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	3.476	0.000	0.000
y	0.000	4.374	0.000
z	0.000	0.000	6.841

<r²> (average value of r²) Å²

<r²>	132.364
(<r²>)^1/2	11.505

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-340.357971
Energy at 298.15K	-340.364450
HF Energy	-340.357971
Nuclear repulsion energy	242.247310

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3079	5.06
2	A	3104	2941	7.66
3	A	1961	1858	491.14
4	A	1581	1498	0.53
5	A	1388	1315	0.90
6	A	1276	1209	14.91
7	A	1157	1096	0.10
8	A	1083	1026	167.14
9	A	951	901	11.08
10	A	864	819	7.02
11	A	716	678	2.72
12	A	183	173	0.73
13	B	3258	3086	6.73
14	B	3114	2949	20.58
15	B	1573	1490	5.11
16	B	1419	1344	3.68
17	B	1244	1179	1.40
18	B	1103	1045	207.91
19	B	1045	990	73.65
20	B	918	870	1.11
21	B	758	718	36.04
22	B	677	642	3.52
23	B	520	493	0.05
24	B	179	169	4.43

Unscaled Zero Point Vibrational Energy (zpe) 16662.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 15782.4 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/3-21G*

A	B	C
0.26132	0.12331	0.08755

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.874
O2	0.000	0.000	2.073
O3	0.000	1.136	0.071
O4	0.000	-1.136	0.071
C5	0.222	0.741	-1.326
C6	-0.222	-0.741	-1.326
H7	-0.385	1.376	-1.966
H8	1.283	0.846	-1.560
H9	0.385	-1.376	-1.966
H10	-1.283	-0.846	-1.560

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1994	1.3909	1.3909	2.3313	2.3313	3.1788	2.8777	3.1788	2.8777
O2	1.1994		2.3017	2.3017	3.4856	3.4856	4.2842	3.9441	4.2842	3.9441
O3	1.3909	2.3017		2.2721	1.4686	2.3501	2.0871	2.0950	3.2570	2.8692
O4	1.3909	2.3017	2.2721		2.3501	1.4686	3.2570	2.8692	2.0871	2.0950
C5	2.3313	3.4856	1.4686	2.3501		1.5465	1.0873	1.0915	2.2173	2.1991
C6	2.3313	3.4856	2.3501	1.4686	1.5465		2.2173	2.1991	1.0873	1.0915
H7	3.1788	4.2842	2.0871	3.2570	1.0873	2.2173		1.7971	2.8576	2.4302
H8	2.8777	3.9441	2.0950	2.8692	1.0915	2.1991	1.7971		2.4302	3.0731
H9	3.1788	4.2842	3.2570	2.0871	2.2173	1.0873	2.8576	2.4302		1.7971
H10	2.8777	3.9441	2.8692	2.0950	2.1991	1.0915	2.4302	3.0731	1.7971

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	109.200	C1	O4	C6	109.200
O2	C1	O3	125.235	O2	C1	O4	125.235
O3	C1	O4	109.530	O3	C5	C6	102.386
O3	C5	H7	108.567	O3	C5	H8	108.947
O4	C6	C5	102.386	O4	C6	H9	108.567
O4	C6	H10	108.947	C5	C6	H9	113.532
C5	C6	H10	111.787	C6	C5	H7	113.532
C6	C5	H8	111.787	H7	C5	H8	111.141
H9	C6	H10	111.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.922
2	O	-0.477
3	O	-0.523
4	O	-0.523
5	C	-0.190
6	C	-0.190
7	H	0.247
8	H	0.243
9	H	0.247
10	H	0.243

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	-5.548	5.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.985	0.343	0.000
y	0.343	-37.404	0.000
z	0.000	0.000	-34.907

Traceless
	x	y	z
x	4.171	0.343	0.000
y	0.343	-3.958	0.000
z	0.000	0.000	-0.212

Polar
3z²-r²	-0.424
x²-y²	5.419
xy	0.343
xz	0.000
yz	0.000

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

	x	y	z
x	3.563	0.111	0.000
y	0.111	4.304	0.000
z	0.000	0.000	6.829

<r²> (average value of r²) Å²

<r²>	131.067
(<r²>)^1/2	11.448

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

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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