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 TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-342.535614
Energy at 298.15K
HF Energy	-342.535614
Nuclear repulsion energy	245.178860

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	2947	64.35
2	A₁	1908	1847	596.11
3	A₁	1556	1507	2.04
4	A₁	1393	1348	0.12
5	A₁	1182	1144	231.24
6	A₁	942	912	9.46
7	A₁	816	790	36.46
8	A₁	715	692	0.95
9	A₂	3065	2968	0.00
10	A₂	1258	1218	0.00
11	A₂	1169	1132	0.00
12	A₂	162i	157i	0.00
13	B₁	3089	2991	48.66
14	B₁	1266	1225	1.85
15	B₁	852	825	0.48
16	B₁	749	726	18.11
17	B₁	144	140	1.42
18	B₂	3036	2940	27.69
19	B₂	1545	1496	3.03
20	B₂	1412	1367	14.16
21	B₂	1171	1134	0.47
22	B₂	1017	985	296.65
23	B₂	739	715	3.64
24	B₂	497	482	0.24

Unscaled Zero Point Vibrational Energy (zpe) 16200.1 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 15686.5 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 TPSSh/cc-pVTZ

A	B	C
0.26181	0.12797	0.08884

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

Geometric Data calculated at TPSSh/cc-pVTZ

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	2.053
O3	0.000	1.134	0.058
O4	0.000	-1.134	0.058
C5	0.000	0.775	-1.289
C6	0.000	-0.775	-1.289
H7	-0.888	1.188	-1.772
H8	0.888	1.188	-1.772
H9	0.888	-1.188	-1.772
H10	-0.888	-1.188	-1.772

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1840	1.3940	1.3940	2.2928	2.2928	3.0283	3.0283	3.0283	3.0283
O2	1.1840		2.2947	2.2947	3.4306	3.4306	4.1018	4.1018	4.1018	4.1018
O3	1.3940	2.2947		2.2676	1.3940	2.3358	2.0341	2.0341	3.0861	3.0861
O4	1.3940	2.2947	2.2676		2.3358	1.3940	3.0861	3.0861	2.0341	2.0341
C5	2.2928	3.4306	1.3940	2.3358		1.5491	1.0918	1.0918	2.2072	2.2072
C6	2.2928	3.4306	2.3358	1.3940	1.5491		2.2072	2.2072	1.0918	1.0918
H7	3.0283	4.1018	2.0341	3.0861	1.0918	2.2072		1.7762	2.9661	2.3755
H8	3.0283	4.1018	2.0341	3.0861	1.0918	2.2072	1.7762		2.3755	2.9661
H9	3.0283	4.1018	3.0861	2.0341	2.2072	1.0918	2.9661	2.3755		1.7762
H10	3.0283	4.1018	3.0861	2.0341	2.2072	1.0918	2.3755	2.9661	1.7762

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	110.645	C1	O4	C6	110.645
O2	C1	O3	125.579	O2	C1	O4	125.579
O3	C1	O4	108.842	O3	C5	C6	104.934
O3	C5	H7	109.226	O3	C5	H8	109.226
O4	C6	C5	104.934	O4	C6	H9	109.226
O4	C6	H10	109.226	C5	C6	H9	112.237
C5	C6	H10	112.237	C6	C5	H7	112.237
C6	C5	H8	112.237	H7	C5	H8	108.863
H9	C6	H10	108.863

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.323
2	O	-0.252
3	O	-0.213
4	O	-0.213
5	C	0.049
6	C	0.049
7	H	0.064
8	H	0.064
9	H	0.064
10	H	0.064

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	-5.300	5.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.735	0.000	0.000
y	0.000	5.928	0.000
z	0.000	0.000	8.050

<r²> (average value of r²) Å²

<r²>	128.953
(<r²>)^1/2	11.356

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-342.536067
Energy at 298.15K	-342.542356
HF Energy	-342.536067
Nuclear repulsion energy	245.637874

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2995	21.78
2	A	3021	2926	34.41
3	A	1910	1850	583.60
4	A	1545	1496	2.22
5	A	1397	1352	2.59
6	A	1260	1220	14.63
7	A	1188	1151	112.86
8	A	1147	1111	98.51
9	A	946	916	5.06
10	A	812	786	39.40
11	A	712	689	1.21
12	A	101	98	0.29
13	B	3104	3006	30.74
14	B	3027	2931	49.47
15	B	1537	1488	3.82
16	B	1405	1361	12.27
17	B	1266	1226	4.29
18	B	1154	1117	2.61
19	B	1013	981	271.05
20	B	882	854	15.06
21	B	756	732	18.32
22	B	681	659	1.51
23	B	497	482	0.36
24	B	148	143	1.29

Unscaled Zero Point Vibrational Energy (zpe) 16301.3 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 15784.6 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 TPSSh/cc-pVTZ

A	B	C
0.26307	0.12833	0.08984

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

Geometric Data calculated at TPSSh/cc-pVTZ

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	2.049
O3	0.000	1.134	0.049
O4	0.000	-1.134	0.049
C5	0.178	0.747	-1.281
C6	-0.178	-0.747	-1.281
H7	-0.478	1.340	-1.918
H8	1.218	0.920	-1.575
H9	0.478	-1.340	-1.918
H10	-1.218	-0.920	-1.575

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1837	1.3969	1.3969	2.2796	2.2796	3.1257	2.8783	3.1257	2.8783
O2	1.1837		2.2987	2.2987	3.4175	3.4175	4.2142	3.9322	4.2142	3.9322
O3	1.3969	2.2987		2.2679	1.3969	2.3111	2.0349	2.0414	3.1968	2.8883
O4	1.3969	2.2987	2.2679		2.3111	1.3969	3.1968	2.8883	2.0349	2.0414
C5	2.2796	3.4175	1.3969	2.3111		1.5367	1.0896	1.0944	2.2029	2.1951
C6	2.2796	3.4175	2.3111	1.3969	1.5367		2.2029	2.1951	1.0896	1.0944
H7	3.1257	4.2142	2.0349	3.1968	1.0896	2.2029		1.7805	2.8454	2.4035
H8	2.8783	3.9322	2.0414	2.8883	1.0944	2.1951	1.7805		2.4035	3.0539
H9	3.1257	4.2142	3.1968	2.0349	2.2029	1.0896	2.8454	2.4035		1.7805
H10	2.8783	3.9322	2.8883	2.0414	2.1951	1.0944	2.4035	3.0539	1.7805

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	109.364	C1	O4	C6	109.364
O2	C1	O3	125.733	O2	C1	O4	125.733
O3	C1	O4	108.534	O3	C5	C6	103.860
O3	C5	H7	109.222	O3	C5	H8	109.456
O4	C6	C5	103.860	O4	C6	H9	109.222
O4	C6	H10	109.456	C5	C6	H9	112.917
C5	C6	H10	111.992	C6	C5	H7	112.917
C6	C5	H8	111.992	H7	C5	H8	109.221
H9	C6	H10	109.221

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.325
2	O	-0.251
3	O	-0.217
4	O	-0.217
5	C	0.050
6	C	0.050
7	H	0.070
8	H	0.059
9	H	0.070
10	H	0.059

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	-5.332	5.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.822	0.164	0.000
y	0.164	5.870	0.000
z	0.000	0.000	8.016

<r²> (average value of r²) Å²

<r²>	128.071
(<r²>)^1/2	11.317

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

using model chemistry: TPSSh/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: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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