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 LSDA/cc-pVTZ

	hartrees
Energy at 0K	-340.791466
Energy at 298.15K
HF Energy	-340.791466
Nuclear repulsion energy	247.015013

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2971	2939	50.05
2	A₁	1929	1908	577.37
3	A₁	1475	1459	0.13
4	A₁	1332	1317	0.16
5	A₁	1206	1193	218.03
6	A₁	953	942	5.35
7	A₁	846	837	31.78
8	A₁	722	714	0.43
9	A₂	2996	2963	0.00
10	A₂	1204	1191	0.00
11	A₂	1122	1110	0.00
12	A₂	174i	173i	0.00
13	B₁	3018	2985	25.25
14	B₁	1222	1209	0.96
15	B₁	832	823	0.15
16	B₁	747	739	15.98
17	B₁	156	154	1.23
18	B₂	2967	2935	18.87
19	B₂	1463	1447	8.43
20	B₂	1351	1337	9.95
21	B₂	1194	1181	7.34
22	B₂	1036	1025	287.74
23	B₂	744	736	1.17
24	B₂	499	494	0.12

Unscaled Zero Point Vibrational Energy (zpe) 15905.8 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 15732.4 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 LSDA/cc-pVTZ

A	B	C
0.26721	0.12960	0.09027

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.042
O3	0.000	1.120	0.056
O4	0.000	-1.120	0.056
C5	0.000	0.767	-1.277
C6	0.000	-0.767	-1.277
H7	-0.892	1.184	-1.770
H8	0.892	1.184	-1.770
H9	0.892	-1.184	-1.770
H10	-0.892	-1.184	-1.770

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1818	1.3786	1.3786	2.2704	2.2704	3.0192	3.0192	3.0192	3.0192
O2	1.1818		2.2799	2.2799	3.4062	3.4062	4.0902	4.0902	4.0902	4.0902
O3	1.3786	2.2799		2.2395	1.3786	2.3101	2.0334	2.0334	3.0718	3.0718
O4	1.3786	2.2799	2.2395		2.3101	1.3786	3.0718	3.0718	2.0334	2.0334
C5	2.2704	3.4062	1.3786	2.3101		1.5342	1.1012	1.1012	2.2010	2.2010
C6	2.2704	3.4062	2.3101	1.3786	1.5342		2.2010	2.2010	1.1012	1.1012
H7	3.0192	4.0902	2.0334	3.0718	1.1012	2.2010		1.7840	2.9642	2.3672
H8	3.0192	4.0902	2.0334	3.0718	1.1012	2.2010	1.7840		2.3672	2.9642
H9	3.0192	4.0902	3.0718	2.0334	2.2010	1.1012	2.9642	2.3672		1.7840
H10	3.0192	4.0902	3.0718	2.0334	2.2010	1.1012	2.3672	2.9642	1.7840

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	110.864	C1	O4	C6	110.864
O2	C1	O3	125.685	O2	C1	O4	125.685
O3	C1	O4	108.630	O3	C5	C6	104.821
O3	C5	H7	109.662	O3	C5	H8	109.662
O4	C6	C5	104.821	O4	C6	H9	109.662
O4	C6	H10	109.662	C5	C6	H9	112.223
C5	C6	H10	112.223	C6	C5	H7	112.223
C6	C5	H8	112.223	H7	C5	H8	108.197
H9	C6	H10	108.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.237
2	O	-0.208
3	O	-0.161
4	O	-0.161
5	C	-0.049
6	C	-0.049
7	H	0.098
8	H	0.098
9	H	0.098
10	H	0.098

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	-4.744	4.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.266	0.000	0.000
y	0.000	-36.016	0.000
z	0.000	0.000	-36.089

Traceless
	x	y	z
x	3.786	0.000	0.000
y	0.000	-1.839	0.000
z	0.000	0.000	-1.947

Polar
3z²-r²	-3.894
x²-y²	3.750
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	4.878	0.000	0.000
y	0.000	6.032	0.000
z	0.000	0.000	8.206

<r²> (average value of r²) Å²

<r²>	127.581
(<r²>)^1/2	11.295

Conformer 2 (C2)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-340.792329
Energy at 298.15K	-340.798704
HF Energy	-340.792329
Nuclear repulsion energy	247.648403

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3031	2998	13.88
2	A	2942	2910	26.02
3	A	1932	1911	560.38
4	A	1457	1441	0.35
5	A	1336	1322	2.77
6	A	1215	1202	66.84
7	A	1196	1183	126.87
8	A	1109	1097	18.78
9	A	955	945	1.24
10	A	839	830	34.57
11	A	719	711	0.60
12	A	148	146	0.33
13	B	3040	3007	11.15
14	B	2951	2919	38.83
15	B	1450	1434	10.68
16	B	1342	1327	8.11
17	B	1229	1216	4.35
18	B	1160	1147	4.82
19	B	1027	1015	267.01
20	B	879	869	5.24
21	B	755	747	16.63
22	B	666	659	0.28
23	B	499	494	0.26
24	B	160	159	1.09

Unscaled Zero Point Vibrational Energy (zpe) 16017.7 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 15843.1 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 LSDA/cc-pVTZ

A	B	C
0.26899	0.13009	0.09163

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
O2	0.000	0.000	2.037
O3	0.000	1.120	0.045
O4	0.000	-1.120	0.045
C5	0.201	0.731	-1.266
C6	-0.201	-0.731	-1.266
H7	-0.415	1.346	-1.937
H8	1.264	0.865	-1.536
H9	0.415	-1.346	-1.937
H10	-1.264	-0.865	-1.536

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1815	1.3824	1.3824	2.2529	2.2529	3.1272	2.8399	3.1272	2.8399
O2	1.1815		2.2849	2.2849	3.3888	3.3888	4.2157	3.8874	4.2157	3.8874
O3	1.3824	2.2849		2.2402	1.3824	2.2777	2.0374	2.0402	3.1910	2.8355
O4	1.3824	2.2849	2.2402		2.2777	1.3824	3.1910	2.8355	2.0374	2.0402
C5	2.2529	3.3888	1.3824	2.2777		1.5169	1.0984	1.1047	2.1935	2.1834
C6	2.2529	3.3888	2.2777	1.3824	1.5169		2.1935	2.1834	1.0984	1.1047
H7	3.1272	4.2157	2.0374	3.1910	1.0984	2.1935		1.7910	2.8170	2.4025
H8	2.8399	3.8874	2.0402	2.8355	1.1047	2.1834	1.7910		2.4025	3.0630
H9	3.1272	4.2157	3.1910	2.0374	2.1935	1.0984	2.8170	2.4025		1.7910
H10	2.8399	3.8874	2.8355	2.0402	2.1834	1.1047	2.4025	3.0630	1.7910

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	109.149	C1	O4	C6	109.149
O2	C1	O3	125.875	O2	C1	O4	125.875
O3	C1	O4	108.251	O3	C5	C6	103.457
O3	C5	H7	109.903	O3	C5	H8	109.731
O4	C6	C5	103.457	O4	C6	H9	109.903
O4	C6	H10	109.731	C5	C6	H9	113.038
C5	C6	H10	111.821	C6	C5	H7	113.038
C6	C5	H8	111.821	H7	C5	H8	108.772
H9	C6	H10	108.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.240
2	O	-0.208
3	O	-0.165
4	O	-0.165
5	C	-0.054
6	C	-0.054
7	H	0.106
8	H	0.096
9	H	0.106
10	H	0.096

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	-4.702	4.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.388	0.189	0.000
y	0.189	-36.035	0.000
z	0.000	0.000	-35.849

Traceless
	x	y	z
x	3.554	0.189	0.000
y	0.189	-1.916	0.000
z	0.000	0.000	-1.638

Polar
3z²-r²	-3.276
x²-y²	3.647
xy	0.189
xz	0.000
yz	0.000

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

	x	y	z
x	5.014	0.202	0.000
y	0.202	5.954	0.000
z	0.000	0.000	8.157

<r²> (average value of r²) Å²

<r²>	126.412
(<r²>)^1/2	11.243

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

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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