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 B3LYP/STO-3G

	hartrees
Energy at 0K	-337.857511
Energy at 298.15K
HF Energy	-337.857511
Nuclear repulsion energy	235.649801

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	2936	6.67
2	A₁	1920	1714	176.18
3	A₁	1665	1486	1.64
4	A₁	1432	1278	1.46
5	A₁	1183	1056	64.05
6	A₁	1010	901	7.65
7	A₁	814	727	16.17
8	A₁	677	604	0.20
9	A₂	3387	3022	0.00
10	A₂	1305	1165	0.00
11	A₂	1171	1045	0.00
12	A₂	80i	71i	0.00
13	B₁	3396	3031	4.16
14	B₁	1266	1130	2.57
15	B₁	884	789	0.03
16	B₁	595	531	10.82
17	B₁	117	104	1.82
18	B₂	3288	2934	2.71
19	B₂	1655	1477	0.06
20	B₂	1461	1304	1.32
21	B₂	1206	1077	57.29
22	B₂	1071	956	116.82
23	B₂	756	674	0.19
24	B₂	455	406	0.75

Unscaled Zero Point Vibrational Energy (zpe) 16962.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 15137.0 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 B3LYP/STO-3G

A	B	C
0.23812	0.11971	0.08221

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.885
O2	0.000	0.000	2.126
O3	0.000	1.210	0.066
O4	0.000	-1.210	0.066
C5	0.000	0.789	-1.334
C6	0.000	-0.789	-1.334
H7	-0.902	1.196	-1.840
H8	0.902	1.196	-1.840
H9	0.902	-1.196	-1.840
H10	-0.902	-1.196	-1.840

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2405	1.4610	1.4610	2.3550	2.3550	3.1094	3.1094	3.1094	3.1094
O2	1.2405		2.3889	2.3889	3.5482	3.5482	4.2388	4.2388	4.2388	4.2388
O3	1.4610	2.3889		2.4190	1.4610	2.4399	2.1081	2.1081	3.1983	3.1983
O4	1.4610	2.3889	2.4190		2.4399	1.4610	3.1983	3.1983	2.1081	2.1081
C5	2.3550	3.5482	1.4610	2.4399		1.5786	1.1113	1.1113	2.2383	2.2383
C6	2.3550	3.5482	2.4399	1.4610	1.5786		2.2383	2.2383	1.1113	1.1113
H7	3.1094	4.2388	2.1081	3.1983	1.1113	2.2383		1.8041	2.9956	2.3914
H8	3.1094	4.2388	2.1081	3.1983	1.1113	2.2383	1.8041		2.3914	2.9956
H9	3.1094	4.2388	3.1983	2.1081	2.2383	1.1113	2.9956	2.3914		1.8041
H10	3.1094	4.2388	3.1983	2.1081	2.2383	1.1113	2.3914	2.9956	1.8041

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	107.404	C1	O4	C6	107.404
O2	C1	O3	124.119	O2	C1	O4	124.119
O3	C1	O4	111.762	O3	C5	C6	106.715
O3	C5	H7	109.330	O3	C5	H8	109.330
O4	C6	C5	106.715	O4	C6	H9	109.330
O4	C6	H10	109.330	C5	C6	H9	111.449
C5	C6	H10	111.449	C6	C5	H7	111.449
C6	C5	H8	111.449	H7	C5	H8	108.528
H9	C6	H10	108.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.273
2	O	-0.199
3	O	-0.166
4	O	-0.166
5	C	-0.053
6	C	-0.053
7	H	0.091
8	H	0.091
9	H	0.091
10	H	0.091

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	-3.551	3.551
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.597	0.000	0.000
y	0.000	-33.358	0.000
z	0.000	0.000	-32.314

Traceless
	x	y	z
x	3.239	0.000	0.000
y	0.000	-2.403	0.000
z	0.000	0.000	-0.836

Polar
3z²-r²	-1.672
x²-y²	3.761
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	2.003	0.000	0.000
y	0.000	3.095	0.000
z	0.000	0.000	5.392

<r²> (average value of r²) Å²

<r²>	135.489
(<r²>)^1/2	11.640

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-337.858145
Energy at 298.15K	-337.863859
HF Energy	-337.858145
Nuclear repulsion energy	235.846581

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3397	3031	0.00
2	A	3297	2942	4.32
3	A	1913	1707	178.88
4	A	1659	1481	1.25
5	A	1425	1272	0.86
6	A	1304	1163	0.04
7	A	1162	1037	2.07
8	A	1155	1030	54.58
9	A	1017	908	12.40
10	A	841	750	11.49
11	A	678	605	0.26
12	A	24	22	0.00
13	B	3406	3039	2.98
14	B	3295	2940	2.14
15	B	1649	1471	0.15
16	B	1458	1301	3.87
17	B	1253	1119	2.41
18	B	1198	1069	105.75
19	B	1081	964	62.76
20	B	882	787	0.01
21	B	754	673	0.00
22	B	592	529	11.05
23	B	463	414	1.18
24	B	139	124	1.86

Unscaled Zero Point Vibrational Energy (zpe) 17019.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 15188.4 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 B3LYP/STO-3G

A	B	C
0.24039	0.11952	0.08240

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.882
O2	0.000	0.000	2.123
O3	0.000	1.201	0.075
O4	0.000	-1.201	0.075
C5	0.013	0.788	-1.341
C6	-0.013	-0.788	-1.341
H7	-0.876	1.211	-1.857
H8	0.929	1.181	-1.833
H9	0.876	-1.211	-1.857
H10	-0.929	-1.181	-1.833

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2405	1.4476	1.4476	2.3591	2.3591	3.1206	3.1032	3.1206	3.1032
O2	1.2405		2.3743	2.3743	3.5526	3.5526	4.2513	4.2315	4.2513	4.2315
O3	1.4476	2.3743		2.4030	1.4753	2.4420	2.1212	2.1222	3.2124	3.1902
O4	1.4476	2.3743	2.4030		2.4420	1.4753	3.2124	3.1902	2.1212	2.1222
C5	2.3591	3.5526	1.4753	2.4420		1.5761	1.1112	1.1114	2.2376	2.2369
C6	2.3591	3.5526	2.4420	1.4753	1.5761		2.2376	2.2369	1.1112	1.1114
H7	3.1206	4.2513	2.1212	3.2124	1.1112	2.2376		1.8050	2.9890	2.3923
H8	3.1032	4.2315	2.1222	3.1902	1.1114	2.2369	1.8050		2.3923	3.0043
H9	3.1206	4.2513	3.2124	2.1212	2.2376	1.1112	2.9890	2.3923		1.8050
H10	3.1032	4.2315	3.1902	2.1222	2.2369	1.1114	2.3923	3.0043	1.8050

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	107.622	C1	O4	C6	107.622
O2	C1	O3	123.901	O2	C1	O4	123.901
O3	C1	O4	112.198	O3	C5	C6	106.267
O3	C5	H7	109.388	O3	C5	H8	109.448
O4	C6	C5	106.267	O4	C6	H9	109.388
O4	C6	H10	109.448	C5	C6	H9	111.574
C5	C6	H10	111.505	C6	C5	H7	111.574
C6	C5	H8	111.505	H7	C5	H8	108.612
H9	C6	H10	108.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.274
2	O	-0.204
3	O	-0.166
4	O	-0.166
5	C	-0.055
6	C	-0.055
7	H	0.093
8	H	0.093
9	H	0.093
10	H	0.093

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	-3.701	3.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.561	0.008	0.000
y	0.008	-33.298	0.000
z	0.000	0.000	-32.341

Traceless
	x	y	z
x	3.258	0.008	0.000
y	0.008	-2.347	0.000
z	0.000	0.000	-0.912

Polar
3z²-r²	-1.823
x²-y²	3.737
xy	0.008
xz	0.000
yz	0.000

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

	x	y	z
x	2.000	0.006	0.000
y	0.006	3.070	0.000
z	0.000	0.000	5.403

<r²> (average value of r²) Å²

<r²>	135.274
(<r²>)^1/2	11.631

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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