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/3-21G

	hartrees
Energy at 0K	-340.499229
Energy at 298.15K
HF Energy	-340.499229
Nuclear repulsion energy	240.168350

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2979	37.80
2	A₁	1910	1843	453.05
3	A₁	1591	1535	2.48
4	A₁	1376	1328	0.32
5	A₁	1107	1068	182.47
6	A₁	902	870	5.97
7	A₁	762	736	30.61
8	A₁	697	673	2.32
9	A₂	3114	3005	0.00
10	A₂	1268	1223	0.00
11	A₂	1146	1105	0.00
12	A₂	161i	155i	0.00
13	B₁	3139	3029	41.96
14	B₁	1253	1209	0.14
15	B₁	872	841	0.35
16	B₁	714	689	23.43
17	B₁	124	120	4.02
18	B₂	3080	2972	26.36
19	B₂	1578	1523	1.40
20	B₂	1407	1357	0.05
21	B₂	1114	1075	4.37
22	B₂	933	900	280.64
23	B₂	726	701	4.16
24	B₂	480	463	0.72

Unscaled Zero Point Vibrational Energy (zpe) 16108.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 15542.7 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 B3LYP/3-21G

A	B	C
0.25196	0.12235	0.08503

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.897
O2	0.000	0.000	2.095
O3	0.000	1.162	0.060
O4	0.000	-1.162	0.060
C5	0.000	0.786	-1.323
C6	0.000	-0.786	-1.323
H7	-0.893	1.187	-1.807
H8	0.893	1.187	-1.807
H9	0.893	-1.187	-1.807
H10	-0.893	-1.187	-1.807

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1982	1.4322	1.4322	2.3548	2.3548	3.0856	3.0856	3.0856	3.0856
O2	1.1982		2.3440	2.3440	3.5072	3.5072	4.1759	4.1759	4.1759	4.1759
O3	1.4322	2.3440		2.3235	1.4322	2.3885	2.0697	2.0697	3.1305	3.1305
O4	1.4322	2.3440	2.3235		2.3885	1.4322	3.1305	3.1305	2.0697	2.0697
C5	2.3548	3.5072	1.4322	2.3885		1.5725	1.0922	1.0922	2.2195	2.2195
C6	2.3548	3.5072	2.3885	1.4322	1.5725		2.2195	2.2195	1.0922	1.0922
H7	3.0856	4.1759	2.0697	3.1305	1.0922	2.2195		1.7855	2.9705	2.3740
H8	3.0856	4.1759	2.0697	3.1305	1.0922	2.2195	1.7855		2.3740	2.9705
H9	3.0856	4.1759	3.1305	2.0697	2.2195	1.0922	2.9705	2.3740		1.7855
H10	3.0856	4.1759	3.1305	2.0697	2.2195	1.0922	2.3740	2.9705	1.7855

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	110.590	C1	O4	C6	110.590
O2	C1	O3	125.790	O2	C1	O4	125.790
O3	C1	O4	108.420	O3	C5	C6	105.200
O3	C5	H7	109.408	O3	C5	H8	109.408
O4	C6	C5	105.200	O4	C6	H9	109.408
O4	C6	H10	109.408	C5	C6	H9	111.528
C5	C6	H10	111.528	C6	C5	H7	111.528
C6	C5	H8	111.528	H7	C5	H8	109.655
H9	C6	H10	109.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.851
2	O	-0.455
3	O	-0.487
4	O	-0.487
5	C	-0.161
6	C	-0.161
7	H	0.225
8	H	0.225
9	H	0.225
10	H	0.225

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	-4.898	4.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.019	0.000	0.000
y	0.000	-37.061	0.000
z	0.000	0.000	-34.733

Traceless
	x	y	z
x	3.878	0.000	0.000
y	0.000	-3.685	0.000
z	0.000	0.000	-0.193

Polar
3z²-r²	-0.386
x²-y²	5.042
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	3.581	0.000	0.000
y	0.000	4.593	0.000
z	0.000	0.000	7.066

<r²> (average value of r²) Å²

<r²>	133.519
(<r²>)^1/2	11.555

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-340.499893
Energy at 298.15K	-340.506076
HF Energy	-340.499893
Nuclear repulsion energy	240.715210

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3033	10.58
2	A	3068	2960	20.11
3	A	1915	1848	436.60
4	A	1578	1523	2.48
5	A	1390	1341	5.54
6	A	1262	1218	12.97
7	A	1155	1115	5.37
8	A	1091	1053	153.63
9	A	915	883	3.38
10	A	757	730	31.99
11	A	694	670	3.10
12	A	116	112	0.59
13	B	3155	3044	25.86
14	B	3073	2965	43.47
15	B	1572	1517	2.39
16	B	1406	1357	0.21
17	B	1253	1209	0.82
18	B	1097	1059	5.20
19	B	949	916	164.31
20	B	887	855	103.12
21	B	724	698	24.78
22	B	664	641	1.48
23	B	479	463	0.90
24	B	136	132	3.80

Unscaled Zero Point Vibrational Energy (zpe) 16239.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 15669.6 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/3-21G

A	B	C
0.25340	0.12277	0.08625

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.892
O2	0.000	0.000	2.090
O3	0.000	1.163	0.048
O4	0.000	-1.163	0.048
C5	0.208	0.749	-1.312
C6	-0.208	-0.749	-1.312
H7	-0.415	1.356	-1.970
H8	1.263	0.866	-1.578
H9	0.415	-1.356	-1.970
H10	-1.263	-0.866	-1.578

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1977	1.4368	1.4368	2.3378	2.3378	3.1942	2.9068	3.1942	2.9068
O2	1.1977		2.3498	2.3498	3.4901	3.4901	4.3005	3.9752	4.3005	3.9752
O3	1.4368	2.3498		2.3252	1.4368	2.3557	2.0693	2.0804	3.2537	2.8906
O4	1.4368	2.3498	2.3252		2.3557	1.4368	3.2537	2.8906	2.0693	2.0804
C5	2.3378	3.4901	1.4368	2.3557		1.5550	1.0897	1.0945	2.2150	2.2004
C6	2.3378	3.4901	2.3557	1.4368	1.5550		2.2150	2.2004	1.0897	1.0945
H7	3.1942	4.3005	2.0693	3.2537	1.0897	2.2150		1.7909	2.8353	2.4100
H8	2.9068	3.9752	2.0804	2.8906	1.0945	2.2004	1.7909		2.4100	3.0624
H9	3.1942	4.3005	3.2537	2.0693	2.2150	1.0897	2.8353	2.4100		1.7909
H10	2.9068	3.9752	2.8906	2.0804	2.2004	1.0945	2.4100	3.0624	1.7909

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	108.879	C1	O4	C6	108.879
O2	C1	O3	125.987	O2	C1	O4	125.987
O3	C1	O4	108.026	O3	C5	C6	103.808
O3	C5	H7	109.201	O3	C5	H8	109.802
O4	C6	C5	103.808	O4	C6	H9	109.201
O4	C6	H10	109.802	C5	C6	H9	112.569
C5	C6	H10	111.106	C6	C5	H7	112.569
C6	C5	H8	111.106	H7	C5	H8	110.152
H9	C6	H10	110.152

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.848
2	O	-0.454
3	O	-0.485
4	O	-0.485
5	C	-0.162
6	C	-0.162
7	H	0.227
8	H	0.222
9	H	0.227
10	H	0.222

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	-4.830	4.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.061	0.240	0.000
y	0.240	-37.106	0.000
z	0.000	0.000	-34.561

Traceless
	x	y	z
x	3.773	0.240	0.000
y	0.240	-3.795	0.000
z	0.000	0.000	0.022

Polar
3z²-r²	0.045
x²-y²	5.046
xy	0.240
xz	0.000
yz	0.000

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

	x	y	z
x	3.664	0.124	0.000
y	0.124	4.527	0.000
z	0.000	0.000	7.037

<r²> (average value of r²) Å²

<r²>	132.359
(<r²>)^1/2	11.505

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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