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 PBE1PBE/TZVP

	hartrees
Energy at 0K	-342.146733
Energy at 298.15K
HF Energy	-342.146733
Nuclear repulsion energy	246.593285

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 PBE1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2952	55.64
2	A₁	1959	1880	663.48
3	A₁	1552	1489	1.04
4	A₁	1403	1346	0.29
5	A₁	1229	1179	251.50
6	A₁	963	924	10.03
7	A₁	848	814	38.86
8	A₁	733	704	0.97
9	A₂	3103	2977	0.00
10	A₂	1251	1200	0.00
11	A₂	1173	1126	0.00
12	A₂	187i	179i	0.00
13	B₁	3125	2999	38.06
14	B₁	1276	1224	1.25
15	B₁	861	827	0.50
16	B₁	764	733	25.10
17	B₁	137	131	2.05
18	B₂	3069	2945	23.10
19	B₂	1538	1476	6.37
20	B₂	1413	1356	14.28
21	B₂	1215	1166	3.19
22	B₂	1055	1013	329.34
23	B₂	758	727	3.14
24	B₂	514	494	0.13

Unscaled Zero Point Vibrational Energy (zpe) 16413.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15750.7 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 PBE1PBE/TZVP

A	B	C
0.26474	0.12955	0.08993

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.040
O3	0.000	1.126	0.058
O4	0.000	-1.126	0.058
C5	0.000	0.772	-1.280
C6	0.000	-0.772	-1.280
H7	-0.887	1.183	-1.767
H8	0.887	1.183	-1.767
H9	0.887	-1.183	-1.767
H10	-0.887	-1.183	-1.767

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1782	1.3837	1.3837	2.2770	2.2770	3.0164	3.0164	3.0164	3.0164
O2	1.1782		2.2799	2.2799	3.4088	3.4088	4.0843	4.0843	4.0843	4.0843
O3	1.3837	2.2799		2.2517	1.3837	2.3220	2.0296	2.0296	3.0739	3.0739
O4	1.3837	2.2799	2.2517		2.3220	1.3837	3.0739	3.0739	2.0296	2.0296
C5	2.2770	3.4088	1.3837	2.3220		1.5442	1.0924	1.0924	2.2019	2.2019
C6	2.2770	3.4088	2.3220	1.3837	1.5442		2.2019	2.2019	1.0924	1.0924
H7	3.0164	4.0843	2.0296	3.0739	1.0924	2.2019		1.7745	2.9582	2.3669
H8	3.0164	4.0843	2.0296	3.0739	1.0924	2.2019	1.7745		2.3669	2.9582
H9	3.0164	4.0843	3.0739	2.0296	2.2019	1.0924	2.9582	2.3669		1.7745
H10	3.0164	4.0843	3.0739	2.0296	2.2019	1.0924	2.3669	2.9582	1.7745

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	110.732	C1	O4	C6	110.732
O2	C1	O3	125.544	O2	C1	O4	125.544
O3	C1	O4	108.911	O3	C5	C6	104.812
O3	C5	H7	109.545	O3	C5	H8	109.545
O4	C6	C5	104.812	O4	C6	H9	109.545
O4	C6	H10	109.545	C5	C6	H9	112.120
C5	C6	H10	112.120	C6	C5	H7	112.120
C6	C5	H8	112.120	H7	C5	H8	108.618
H9	C6	H10	108.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.280
2	O	-0.271
3	O	-0.157
4	O	-0.157
5	C	-0.124
6	C	-0.124
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138

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	-5.031	5.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.140	0.000	0.000
y	0.000	-36.619	0.000
z	0.000	0.000	-36.173

Traceless
	x	y	z
x	4.256	0.000	0.000
y	0.000	-2.462	0.000
z	0.000	0.000	-1.794

Polar
3z²-r²	-3.588
x²-y²	4.479
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	4.657	0.000	0.000
y	0.000	5.653	0.000
z	0.000	0.000	7.854

<r²> (average value of r²) Å²

<r²>	127.991
(<r²>)^1/2	11.313

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/TZVP

	hartrees
Energy at 0K	-342.147673
Energy at 298.15K	-342.154109
HF Energy	-342.147673
Nuclear repulsion energy	247.223516

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 PBE1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3006	17.01
2	A	3049	2926	28.68
3	A	1962	1883	645.92
4	A	1539	1476	1.67
5	A	1408	1352	5.12
6	A	1262	1211	23.14
7	A	1225	1175	180.75
8	A	1159	1112	38.89
9	A	966	927	3.55
10	A	843	809	42.33
11	A	732	702	1.27
12	A	149	143	0.56
13	B	3142	3015	20.64
14	B	3056	2932	44.45
15	B	1529	1468	8.69
16	B	1406	1350	12.62
17	B	1280	1228	4.78
18	B	1190	1142	3.99
19	B	1050	1007	296.29
20	B	906	870	13.38
21	B	777	746	25.50
22	B	687	659	1.24
23	B	515	494	0.28
24	B	149	143	1.73

Unscaled Zero Point Vibrational Energy (zpe) 16557.0 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15888.1 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 PBE1PBE/TZVP

A	B	C
0.26649	0.13004	0.09126

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.857
O2	0.000	0.000	2.035
O3	0.000	1.126	0.047
O4	0.000	-1.126	0.047
C5	0.200	0.738	-1.270
C6	-0.200	-0.738	-1.270
H7	-0.416	1.348	-1.930
H8	1.254	0.871	-1.539
H9	0.416	-1.348	-1.930
H10	-1.254	-0.871	-1.539

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1779	1.3869	1.3869	2.2597	2.2597	3.1233	2.8411	3.1233	2.8411
O2	1.1779		2.2847	2.2847	3.3917	3.3917	4.2080	3.8864	4.2080	3.8864
O3	1.3869	2.2847		2.2513	1.3869	2.2901	2.0320	2.0377	3.1932	2.8412
O4	1.3869	2.2847	2.2513		2.2901	1.3869	3.1932	2.8412	2.0320	2.0377
C5	2.2597	3.3917	1.3869	2.2901		1.5285	1.0900	1.0955	2.1978	2.1848
C6	2.2597	3.3917	2.2901	1.3869	1.5285		2.1978	2.1848	1.0900	1.0955
H7	3.1233	4.2080	2.0320	3.1932	1.0900	2.1978		1.7801	2.8209	2.4032
H8	2.8411	3.8864	2.0377	2.8412	1.0955	2.1848	1.7801		2.4032	3.0529
H9	3.1233	4.2080	3.1932	2.0320	2.1978	1.0900	2.8209	2.4032		1.7801
H10	2.8411	3.8864	2.8412	2.0377	2.1848	1.0955	2.4032	3.0529	1.7801

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	109.106	C1	O4	C6	109.106
O2	C1	O3	125.746	O2	C1	O4	125.746
O3	C1	O4	108.509	O3	C5	C6	103.427
O3	C5	H7	109.659	O3	C5	H8	109.781
O4	C6	C5	103.427	O4	C6	H9	109.659
O4	C6	H10	109.781	C5	C6	H9	113.074
C5	C6	H10	111.678	C6	C5	H7	113.074
C6	C5	H8	111.678	H7	C5	H8	109.076
H9	C6	H10	109.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.281
2	O	-0.265
3	O	-0.159
4	O	-0.159
5	C	-0.127
6	C	-0.127
7	H	0.142
8	H	0.135
9	H	0.142
10	H	0.135

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	-4.975	4.975
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.239	0.271	0.000
y	0.271	-36.609	0.000
z	0.000	0.000	-35.939

Traceless
	x	y	z
x	4.034	0.271	0.000
y	0.271	-2.519	0.000
z	0.000	0.000	-1.515

Polar
3z²-r²	-3.030
x²-y²	4.369
xy	0.271
xz	0.000
yz	0.000

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

	x	y	z
x	4.773	0.156	0.000
y	0.156	5.618	0.000
z	0.000	0.000	7.804

<r²> (average value of r²) Å²

<r²>	126.833
(<r²>)^1/2	11.262

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

using model chemistry: PBE1PBE/TZVP

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: PBE1PBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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