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-pVDZ

	hartrees
Energy at 0K	-342.461520
Energy at 298.15K
HF Energy	-342.461520
Nuclear repulsion energy	244.186127

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2954	71.02
2	A₁	1884	1823	616.24
3	A₁	1541	1491	1.44
4	A₁	1385	1340	0.03
5	A₁	1179	1140	221.37
6	A₁	950	919	11.93
7	A₁	808	782	39.38
8	A₁	708	684	0.62
9	A₂	3083	2982	0.00
10	A₂	1246	1205	0.00
11	A₂	1160	1122	0.00
12	A₂	171i	165i	0.00
13	B₁	3106	3004	48.69
14	B₁	1255	1214	2.06
15	B₁	850	822	0.48
16	B₁	738	714	17.69
17	B₁	140	135	1.60
18	B₂	3046	2946	26.02
19	B₂	1530	1480	2.94
20	B₂	1390	1344	14.00
21	B₂	1167	1128	0.96
22	B₂	1011	978	290.73
23	B₂	734	710	4.25
24	B₂	489	473	0.20

Unscaled Zero Point Vibrational Energy (zpe) 16140.4 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 15612.6 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/aug-cc-pVDZ

A	B	C
0.25987	0.12692	0.08815

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.871
O2	0.000	0.000	2.062
O3	0.000	1.139	0.057
O4	0.000	-1.139	0.057
C5	0.000	0.776	-1.295
C6	0.000	-0.776	-1.295
H7	-0.894	1.193	-1.776
H8	0.894	1.193	-1.776
H9	0.894	-1.193	-1.776
H10	-0.894	-1.193	-1.776

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1915	1.3995	1.3995	2.3000	2.3000	3.0375	3.0375	3.0375	3.0375
O2	1.1915		2.3060	2.3060	3.4453	3.4453	4.1174	4.1174	4.1174	4.1174
O3	1.3995	2.3060		2.2772	1.3995	2.3432	2.0400	2.0400	3.0975	3.0975
O4	1.3995	2.3060	2.2772		2.3432	1.3995	3.0975	3.0975	2.0400	2.0400
C5	2.3000	3.4453	1.3995	2.3432		1.5512	1.0980	1.0980	2.2151	2.2151
C6	2.3000	3.4453	2.3432	1.3995	1.5512		2.2151	2.2151	1.0980	1.0980
H7	3.0375	4.1174	2.0400	3.0975	1.0980	2.2151		1.7890	2.9821	2.3858
H8	3.0375	4.1174	2.0400	3.0975	1.0980	2.2151	1.7890		2.3858	2.9821
H9	3.0375	4.1174	3.0975	2.0400	2.2151	1.0980	2.9821	2.3858		1.7890
H10	3.0375	4.1174	3.0975	2.0400	2.2151	1.0980	2.3858	2.9821	1.7890

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	110.520	C1	O4	C6	110.520
O2	C1	O3	125.553	O2	C1	O4	125.553
O3	C1	O4	108.893	O3	C5	C6	105.034
O3	C5	H7	108.935	O3	C5	H8	108.935
O4	C6	C5	105.034	O4	C6	H9	108.935
O4	C6	H10	108.935	C5	C6	H9	112.338
C5	C6	H10	112.338	C6	C5	H7	112.338
C6	C5	H8	112.338	H7	C5	H8	109.102
H9	C6	H10	109.102

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.902
2	O	-0.483
3	O	-0.549
4	O	-0.549
5	C	0.913
6	C	0.913
7	H	-0.287
8	H	-0.287
9	H	-0.287
10	H	-0.287

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	-5.442	5.442
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	5.224	0.000	0.000
y	0.000	6.616	0.000
z	0.000	0.000	8.750

<r²> (average value of r²) Å²

<r²>	130.075
(<r²>)^1/2	11.405

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.462128
Energy at 298.15K	-342.468424
HF Energy	-342.462128
Nuclear repulsion energy	244.681781

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3011	21.07
2	A	3034	2934	40.08
3	A	1887	1826	602.48
4	A	1532	1481	1.62
5	A	1389	1344	2.59
6	A	1247	1206	14.96
7	A	1183	1144	122.14
8	A	1139	1102	80.99
9	A	953	921	6.12
10	A	803	777	42.23
11	A	705	682	0.86
12	A	118	114	0.37
13	B	3124	3021	30.46
14	B	3038	2938	49.19
15	B	1523	1473	3.93
16	B	1384	1338	11.85
17	B	1255	1214	4.72
18	B	1148	1110	2.66
19	B	1007	974	262.02
20	B	880	851	18.40
21	B	746	721	17.89
22	B	677	655	1.78
23	B	489	473	0.34
24	B	148	143	1.39

Unscaled Zero Point Vibrational Energy (zpe) 16258.8 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 15727.2 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-pVDZ

A	B	C
0.26121	0.12729	0.08924

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
O2	0.000	0.000	2.058
O3	0.000	1.139	0.048
O4	0.000	-1.139	0.048
C5	0.188	0.746	-1.286
C6	-0.188	-0.746	-1.286
H7	-0.460	1.351	-1.930
H8	1.239	0.908	-1.567
H9	0.460	-1.351	-1.930
H10	-1.239	-0.908	-1.567

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1912	1.4026	1.4026	2.2857	2.2857	3.1396	2.8777	3.1396	2.8777
O2	1.1912		2.3103	2.3103	3.4309	3.4309	4.2353	3.9367	4.2353	3.9367
O3	1.4026	2.3103		2.2773	1.4026	2.3161	2.0412	2.0483	3.2126	2.8861
O4	1.4026	2.3103	2.2773		2.3161	1.4026	3.2126	2.8861	2.0412	2.0483
C5	2.2857	3.4309	1.4026	2.3161		1.5382	1.0958	1.1006	2.2105	2.2022
C6	2.2857	3.4309	2.3161	1.4026	1.5382		2.2105	2.2022	1.0958	1.1006
H7	3.1396	4.2353	2.0412	3.2126	1.0958	2.2105		1.7936	2.8548	2.4169
H8	2.8777	3.9367	2.0483	2.8861	1.1006	2.2022	1.7936		2.4169	3.0725
H9	3.1396	4.2353	3.2126	2.0412	2.2105	1.0958	2.8548	2.4169		1.7936
H10	2.8777	3.9367	2.8861	2.0483	2.2022	1.1006	2.4169	3.0725	1.7936

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	109.133	C1	O4	C6	109.133
O2	C1	O3	125.728	O2	C1	O4	125.728
O3	C1	O4	108.545	O3	C5	C6	103.823
O3	C5	H7	108.957	O3	C5	H8	109.230
O4	C6	C5	103.823	O4	C6	H9	108.957
O4	C6	H10	109.230	C5	C6	H9	113.043
C5	C6	H10	112.069	C6	C5	H7	113.043
C6	C5	H8	112.069	H7	C5	H8	109.498
H9	C6	H10	109.498

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.912
2	O	-0.494
3	O	-0.556
4	O	-0.556
5	C	0.920
6	C	0.920
7	H	-0.261
8	H	-0.313
9	H	-0.261
10	H	-0.313

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	-5.464	5.464
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	5.344	0.167	0.000
y	0.167	6.551	0.000
z	0.000	0.000	8.710

<r²> (average value of r²) Å²

<r²>	129.109
(<r²>)^1/2	11.363

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

using model chemistry: TPSSh/aug-cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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