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 PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-342.050891
Energy at 298.15K
HF Energy	-342.050891
Nuclear repulsion energy	243.964299

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2975	2944	58.58
2	A₁	1897	1877	494.21
3	A₁	1494	1478	2.43
4	A₁	1342	1328	0.32
5	A₁	1151	1139	196.36
6	A₁	930	920	6.42
7	A₁	811	802	28.33
8	A₁	703	696	0.69
9	A₂	2999	2969	0.00
10	A₂	1206	1194	0.00
11	A₂	1129	1117	0.00
12	A₂	153i	152i	0.00
13	B₁	3023	2991	43.58
14	B₁	1222	1210	0.85
15	B₁	832	823	0.33
16	B₁	729	721	14.74
17	B₁	148	147	1.12
18	B₂	2968	2938	29.16
19	B₂	1483	1467	2.61
20	B₂	1358	1344	14.16
21	B₂	1143	1131	1.96
22	B₂	1003	993	256.28
23	B₂	727	720	2.72
24	B₂	486	481	0.04

Unscaled Zero Point Vibrational Energy (zpe) 15801.9 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15639.1 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 PBEPBE/6-31G(2df,p)

A	B	C
0.25881	0.12696	0.08805

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.869
O2	0.000	0.000	2.062
O3	0.000	1.140	0.059
O4	0.000	-1.140	0.059
C5	0.000	0.778	-1.292
C6	0.000	-0.778	-1.292
H7	-0.895	1.195	-1.786
H8	0.895	1.195	-1.786
H9	0.895	-1.195	-1.786
H10	-0.895	-1.195	-1.786

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1929	1.3989	1.3989	2.2973	2.2973	3.0461	3.0461	3.0461	3.0461
O2	1.1929		2.3049	2.3049	3.4434	3.4434	4.1275	4.1275	4.1275	4.1275
O3	1.3989	2.3049		2.2809	1.3989	2.3469	2.0512	2.0512	3.1080	3.1080
O4	1.3989	2.3049	2.2809		2.3469	1.3989	3.1080	3.1080	2.0512	2.0512
C5	2.2973	3.4434	1.3989	2.3469		1.5568	1.1036	1.1036	2.2224	2.2224
C6	2.2973	3.4434	2.3469	1.3989	1.5568		2.2224	2.2224	1.1036	1.1036
H7	3.0461	4.1275	2.0512	3.1080	1.1036	2.2224		1.7895	2.9859	2.3902
H8	3.0461	4.1275	2.0512	3.1080	1.1036	2.2224	1.7895		2.3902	2.9859
H9	3.0461	4.1275	3.1080	2.0512	2.2224	1.1036	2.9859	2.3902		1.7895
H10	3.0461	4.1275	3.1080	2.0512	2.2224	1.1036	2.3902	2.9859	1.7895

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	110.390	C1	O4	C6	110.390
O2	C1	O3	125.389	O2	C1	O4	125.389
O3	C1	O4	109.221	O3	C5	C6	105.000
O3	C5	H7	109.536	O3	C5	H8	109.536
O4	C6	C5	105.000	O4	C6	H9	109.536
O4	C6	H10	109.536	C5	C6	H9	112.184
C5	C6	H10	112.184	C6	C5	H7	112.184
C6	C5	H8	112.184	H7	C5	H8	108.335
H9	C6	H10	108.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.482
2	O	-0.329
3	O	-0.208
4	O	-0.208
5	C	-0.141
6	C	-0.141
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.136

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	-4.419	4.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.796	0.000	0.000
y	0.000	-35.283	0.000
z	0.000	0.000	-35.334

Traceless
	x	y	z
x	3.513	0.000	0.000
y	0.000	-1.718	0.000
z	0.000	0.000	-1.795

Polar
3z²-r²	-3.590
x²-y²	3.487
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	4.637	0.000	0.000
y	0.000	5.639	0.000
z	0.000	0.000	7.859

<r²> (average value of r²) Å²

<r²>	129.721
(<r²>)^1/2	11.390

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-342.051335
Energy at 298.15K	-342.057569
HF Energy	-342.051335
Nuclear repulsion energy	244.401756

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3029	2998	18.74
2	A	2953	2922	32.83
3	A	1899	1879	483.46
4	A	1482	1467	2.72
5	A	1346	1332	3.18
6	A	1211	1199	14.72
7	A	1155	1143	114.90
8	A	1110	1099	61.58
9	A	932	922	3.19
10	A	806	798	30.80
11	A	701	694	0.86
12	A	112	111	0.25
13	B	3040	3009	27.41
14	B	2958	2928	48.09
15	B	1475	1460	3.55
16	B	1352	1338	12.14
17	B	1224	1211	2.58
18	B	1124	1113	2.60
19	B	997	987	237.59
20	B	863	854	8.80
21	B	735	727	15.31
22	B	672	665	1.13
23	B	487	482	0.11
24	B	154	153	1.02

Unscaled Zero Point Vibrational Energy (zpe) 15908.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15744.8 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 PBEPBE/6-31G(2df,p)

A	B	C
0.26000	0.12729	0.08902

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.058
O3	0.000	1.141	0.050
O4	0.000	-1.141	0.050
C5	0.177	0.752	-1.285
C6	-0.177	-0.752	-1.285
H7	-0.485	1.347	-1.933
H8	1.225	0.929	-1.590
H9	0.485	-1.347	-1.933
H10	-1.225	-0.929	-1.590

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1926	1.4019	1.4019	2.2845	2.2845	3.1429	2.8969	3.1429	2.8969
O2	1.1926		2.3089	2.3089	3.4306	3.4306	4.2396	3.9586	4.2396	3.9586
O3	1.4019	2.3089		2.2815	1.4019	2.3228	2.0521	2.0584	3.2180	2.9112
O4	1.4019	2.3089	2.2815		2.3228	1.4019	3.2180	2.9112	2.0521	2.0584
C5	2.2845	3.4306	1.4019	2.3228		1.5445	1.1011	1.1063	2.2177	2.2100
C6	2.2845	3.4306	2.3228	1.4019	1.5445		2.2177	2.2100	1.1011	1.1063
H7	3.1429	4.2396	2.0521	3.2180	1.1011	2.2177		1.7942	2.8628	2.4172
H8	2.8969	3.9586	2.0584	2.9112	1.1063	2.2100	1.7942		2.4172	3.0753
H9	3.1429	4.2396	3.2180	2.0521	2.2177	1.1011	2.8628	2.4172		1.7942
H10	2.8969	3.9586	2.9112	2.0584	2.2100	1.1063	2.4172	3.0753	1.7942

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	109.134	C1	O4	C6	109.134
O2	C1	O3	125.539	O2	C1	O4	125.539
O3	C1	O4	108.923	O3	C5	C6	103.958
O3	C5	H7	109.556	O3	C5	H8	109.747
O4	C6	C5	103.958	O4	C6	H9	109.556
O4	C6	H10	109.747	C5	C6	H9	112.835
C5	C6	H10	111.896	C6	C5	H7	112.835
C6	C5	H8	111.896	H7	C5	H8	108.740
H9	C6	H10	108.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.479
2	O	-0.329
3	O	-0.209
4	O	-0.209
5	C	-0.138
6	C	-0.138
7	H	0.140
8	H	0.131
9	H	0.140
10	H	0.131

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	-4.385	4.385
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.862	0.142	0.000
y	0.142	-35.294	0.000
z	0.000	0.000	-35.185

Traceless
	x	y	z
x	3.377	0.142	0.000
y	0.142	-1.771	0.000
z	0.000	0.000	-1.607

Polar
3z²-r²	-3.213
x²-y²	3.432
xy	0.142
xz	0.000
yz	0.000

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

	x	y	z
x	4.709	0.157	0.000
y	0.157	5.586	0.000
z	0.000	0.000	7.832

<r²> (average value of r²) Å²

<r²>	128.854
(<r²>)^1/2	11.351

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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