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/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.541059
Energy at 298.15K
HF Energy	-342.541059
Nuclear repulsion energy	245.136423

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2939	65.19
2	A₁	1896	1830	625.02
3	A₁	1555	1501	1.52
4	A₁	1393	1344	0.01
5	A₁	1180	1139	233.78
6	A₁	942	909	9.19
7	A₁	813	785	38.42
8	A₁	713	688	0.89
9	A₂	3067	2961	0.00
10	A₂	1260	1216	0.00
11	A₂	1168	1127	0.00
12	A₂	165i	159i	0.00
13	B₁	3091	2984	43.00
14	B₁	1266	1222	2.29
15	B₁	851	822	0.40
16	B₁	748	722	18.46
17	B₁	143	138	1.52
18	B₂	3038	2932	23.45
19	B₂	1543	1489	3.49
20	B₂	1411	1362	12.39
21	B₂	1170	1129	0.52
22	B₂	1013	978	295.23
23	B₂	737	711	4.13
24	B₂	496	479	0.32

Unscaled Zero Point Vibrational Energy (zpe) 16186.8 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15623.5 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/aug-cc-pVTZ

A	B	C
0.26182	0.12788	0.08880

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

Geometric Data calculated at TPSSh/aug-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	2.054
O3	0.000	1.134	0.057
O4	0.000	-1.134	0.057
C5	0.000	0.775	-1.290
C6	0.000	-0.775	-1.290
H7	-0.888	1.188	-1.771
H8	0.888	1.188	-1.771
H9	0.888	-1.188	-1.771
H10	-0.888	-1.188	-1.771

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1842	1.3944	1.3944	2.2940	2.2940	3.0283	3.0283	3.0283	3.0283
O2	1.1842		2.2956	2.2956	3.4320	3.4320	4.1019	4.1019	4.1019	4.1019
O3	1.3944	2.2956		2.2673	1.3944	2.3360	2.0333	2.0333	3.0858	3.0858
O4	1.3944	2.2956	2.2673		2.3360	1.3944	3.0858	3.0858	2.0333	2.0333
C5	2.2940	3.4320	1.3944	2.3360		1.5492	1.0916	1.0916	2.2075	2.2075
C6	2.2940	3.4320	2.3360	1.3944	1.5492		2.2075	2.2075	1.0916	1.0916
H7	3.0283	4.1019	2.0333	3.0858	1.0916	2.2075		1.7769	2.9673	2.3765
H8	3.0283	4.1019	2.0333	3.0858	1.0916	2.2075	1.7769		2.3765	2.9673
H9	3.0283	4.1019	3.0858	2.0333	2.2075	1.0916	2.9673	2.3765		1.7769
H10	3.0283	4.1019	3.0858	2.0333	2.2075	1.0916	2.3765	2.9673	1.7769

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	110.686	C1	O4	C6	110.686
O2	C1	O3	125.609	O2	C1	O4	125.609
O3	C1	O4	108.782	O3	C5	C6	104.923
O3	C5	H7	109.144	O3	C5	H8	109.144
O4	C6	C5	104.923	O4	C6	H9	109.144
O4	C6	H10	109.144	C5	C6	H9	112.270
C5	C6	H10	112.270	C6	C5	H7	112.270
C6	C5	H8	112.270	H7	C5	H8	108.959
H9	C6	H10	108.959

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.419
2	O	-0.506
3	O	-0.304
4	O	-0.304
5	C	0.159
6	C	0.159
7	H	0.094
8	H	0.094
9	H	0.094
10	H	0.094

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	-5.359	5.359
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	5.218	0.000	0.000
y	0.000	6.595	0.000
z	0.000	0.000	8.641

<r²> (average value of r²) Å²

<r²>	129.194
(<r²>)^1/2	11.366

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.541561
Energy at 298.15K	-342.547857
HF Energy	-342.541561
Nuclear repulsion energy	245.611155

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	2988	20.96
2	A	3023	2918	35.32
3	A	1899	1833	611.66
4	A	1544	1490	1.69
5	A	1397	1348	1.65
6	A	1261	1217	15.53
7	A	1187	1146	110.80
8	A	1146	1106	103.51
9	A	946	913	4.66
10	A	809	781	41.40
11	A	710	686	1.14
12	A	107	103	0.33
13	B	3107	2999	26.15
14	B	3029	2923	44.73
15	B	1536	1482	4.37
16	B	1404	1355	10.62
17	B	1266	1222	4.82
18	B	1152	1112	2.63
19	B	1009	974	266.96
20	B	882	851	18.18
21	B	754	728	18.51
22	B	679	655	1.65
23	B	496	479	0.47
24	B	148	143	1.36

Unscaled Zero Point Vibrational Energy (zpe) 16292.5 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15725.5 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/aug-cc-pVTZ

A	B	C
0.26313	0.12825	0.08984

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

Geometric Data calculated at TPSSh/aug-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	0.048
O4	0.000	-1.134	0.048
C5	0.182	0.746	-1.282
C6	-0.182	-0.746	-1.282
H7	-0.470	1.342	-1.920
H8	1.224	0.915	-1.570
H9	0.470	-1.342	-1.920
H10	-1.224	-0.915	-1.570

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1839	1.3974	1.3974	2.2804	2.2804	3.1273	2.8749	3.1273	2.8749
O2	1.1839		2.2997	2.2997	3.4184	3.4184	4.2162	3.9284	4.2162	3.9284
O3	1.3974	2.2997		2.2676	1.3974	2.3103	2.0344	2.0406	3.1980	2.8834
O4	1.3974	2.2997	2.2676		2.3103	1.3974	3.1980	2.8834	2.0344	2.0406
C5	2.2804	3.4184	1.3974	2.3103		1.5362	1.0894	1.0942	2.2031	2.1949
C6	2.2804	3.4184	2.3103	1.3974	1.5362		2.2031	2.1949	1.0894	1.0942
H7	3.1273	4.2162	2.0344	3.1980	1.0894	2.2031		1.7812	2.8447	2.4056
H8	2.8749	3.9284	2.0406	2.8834	1.0942	2.1949	1.7812		2.4056	3.0557
H9	3.1273	4.2162	3.1980	2.0344	2.2031	1.0894	2.8447	2.4056		1.7812
H10	2.8749	3.9284	2.8834	2.0406	2.1949	1.0942	2.4056	3.0557	1.7812

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	109.362	C1	O4	C6	109.362
O2	C1	O3	125.771	O2	C1	O4	125.771
O3	C1	O4	108.458	O3	C5	C6	103.809
O3	C5	H7	109.159	O3	C5	H8	109.370
O4	C6	C5	103.809	O4	C6	H9	109.159
O4	C6	H10	109.370	C5	C6	H9	112.979
C5	C6	H10	112.015	C6	C5	H7	112.979
C6	C5	H8	112.015	H7	C5	H8	109.319
H9	C6	H10	109.319

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.458
2	O	-0.520
3	O	-0.320
4	O	-0.320
5	C	0.147
6	C	0.147
7	H	0.117
8	H	0.088
9	H	0.117
10	H	0.088

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	-5.384	5.384
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	5.330	0.165	0.000
y	0.165	6.532	0.000
z	0.000	0.000	8.603

<r²> (average value of r²) Å²

<r²>	128.284
(<r²>)^1/2	11.326

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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