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 HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-342.184164
Energy at 298.15K
HF Energy	-342.184164
Nuclear repulsion energy	246.798719

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2947	60.93
2	A₁	1956	1880	635.60
3	A₁	1550	1489	1.29
4	A₁	1399	1345	0.13
5	A₁	1230	1182	243.58
6	A₁	965	928	9.20
7	A₁	852	819	36.09
8	A₁	734	706	0.93
9	A₂	3089	2969	0.00
10	A₂	1260	1211	0.00
11	A₂	1173	1127	0.00
12	A₂	166i	159i	0.00
13	B₁	3112	2991	40.86
14	B₁	1275	1225	1.79
15	B₁	863	829	0.45
16	B₁	778	748	21.40
17	B₁	146	140	1.27
18	B₂	3059	2940	24.70
19	B₂	1538	1478	5.86
20	B₂	1417	1362	14.38
21	B₂	1215	1168	3.52
22	B₂	1061	1019	302.09
23	B₂	760	730	1.63
24	B₂	514	494	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16421.5 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 15782.7 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 HSEh1PBE/cc-pVTZ

A	B	C
0.26554	0.12964	0.09006

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.040
O3	0.000	1.124	0.057
O4	0.000	-1.124	0.057
C5	0.000	0.771	-1.279
C6	0.000	-0.771	-1.279
H7	-0.886	1.183	-1.766
H8	0.886	1.183	-1.766
H9	0.886	-1.183	-1.766
H10	-0.886	-1.183	-1.766

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1780	1.3823	1.3823	2.2756	2.2756	3.0153	3.0153	3.0153	3.0153
O2	1.1780		2.2790	2.2790	3.4074	3.4074	4.0831	4.0831	4.0831	4.0831
O3	1.3823	2.2790		2.2480	1.3823	2.3189	2.0283	2.0283	3.0712	3.0712
O4	1.3823	2.2790	2.2480		2.3189	1.3823	3.0712	3.0712	2.0283	2.0283
C5	2.2756	3.4074	1.3823	2.3189		1.5420	1.0916	1.0916	2.1999	2.1999
C6	2.2756	3.4074	2.3189	1.3823	1.5420		2.1999	2.1999	1.0916	1.0916
H7	3.0153	4.0831	2.0283	3.0712	1.0916	2.1999		1.7715	2.9555	2.3658
H8	3.0153	4.0831	2.0283	3.0712	1.0916	2.1999	1.7715		2.3658	2.9555
H9	3.0153	4.0831	3.0712	2.0283	2.1999	1.0916	2.9555	2.3658		1.7715
H10	3.0153	4.0831	3.0712	2.0283	2.1999	1.0916	2.3658	2.9555	1.7715

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	110.799	C1	O4	C6	110.799
O2	C1	O3	125.595	O2	C1	O4	125.595
O3	C1	O4	108.810	O3	C5	C6	104.796
O3	C5	H7	109.589	O3	C5	H8	109.589
O4	C6	C5	104.796	O4	C6	H9	109.589
O4	C6	H10	109.589	C5	C6	H9	112.168
C5	C6	H10	112.168	C6	C5	H7	112.168
C6	C5	H8	112.168	H7	C5	H8	108.461
H9	C6	H10	108.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.321
2	O	-0.248
3	O	-0.203
4	O	-0.203
5	C	0.005
6	C	0.005
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081

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	-4.759	4.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.999	0.000	0.000
y	0.000	-35.898	0.000
z	0.000	0.000	-35.945

Traceless
	x	y	z
x	3.922	0.000	0.000
y	0.000	-1.926	0.000
z	0.000	0.000	-1.996

Polar
3z²-r²	-3.993
x²-y²	3.899
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	4.690	0.000	0.000
y	0.000	5.784	0.000
z	0.000	0.000	7.829

<r²> (average value of r²) Å²

<r²>	127.615
(<r²>)^1/2	11.297

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-342.184618
Energy at 298.15K	-342.190992
HF Energy	-342.184618
Nuclear repulsion energy	247.248744

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	2993	19.38
2	A	3042	2924	33.46
3	A	1959	1882	623.00
4	A	1538	1478	1.59
5	A	1402	1348	2.86
6	A	1264	1215	23.41
7	A	1226	1178	185.01
8	A	1160	1115	29.62
9	A	967	929	4.26
10	A	848	815	39.11
11	A	732	703	1.13
12	A	103	99	0.28
13	B	3125	3004	25.29
14	B	3048	2929	44.16
15	B	1529	1470	6.89
16	B	1410	1355	12.66
17	B	1277	1227	4.52
18	B	1195	1148	3.56
19	B	1055	1014	285.65
20	B	898	863	6.45
21	B	783	753	21.77
22	B	701	674	0.68
23	B	514	494	0.11
24	B	150	145	1.15

Unscaled Zero Point Vibrational Energy (zpe) 16519.7 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 15877.1 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 HSEh1PBE/cc-pVTZ

A	B	C
0.26681	0.12999	0.09104

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.036
O3	0.000	1.124	0.049
O4	0.000	-1.124	0.049
C5	0.173	0.745	-1.271
C6	-0.173	-0.745	-1.271
H7	-0.485	1.332	-1.911
H8	1.210	0.923	-1.574
H9	0.485	-1.332	-1.911
H10	-1.210	-0.923	-1.574

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1777	1.3849	1.3849	2.2630	2.2630	3.1110	2.8692	3.1110	2.8692
O2	1.1777		2.2826	2.2826	3.3948	3.3948	4.1938	3.9178	4.1938	3.9178
O3	1.3849	2.2826		2.2480	1.3849	2.2953	2.0301	2.0346	3.1796	2.8792
O4	1.3849	2.2826	2.2480		2.2953	1.3849	3.1796	2.8792	2.0301	2.0346
C5	2.2630	3.3948	1.3849	2.2953		1.5302	1.0894	1.0943	2.1956	2.1880
C6	2.2630	3.3948	2.2953	1.3849	1.5302		2.1956	2.1880	1.0894	1.0943
H7	3.1110	4.1938	2.0301	3.1796	1.0894	2.1956		1.7759	2.8351	2.3922
H8	2.8692	3.9178	2.0346	2.8792	1.0943	2.1880	1.7759		2.3922	3.0433
H9	3.1110	4.1938	3.1796	2.0301	2.1956	1.0894	2.8351	2.3922		1.7759
H10	2.8692	3.9178	2.8792	2.0346	2.1880	1.0943	2.3922	3.0433	1.7759

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	109.579	C1	O4	C6	109.579
O2	C1	O3	125.744	O2	C1	O4	125.744
O3	C1	O4	108.512	O3	C5	C6	103.773
O3	C5	H7	109.688	O3	C5	H8	109.750
O4	C6	C5	103.773	O4	C6	H9	109.688
O4	C6	H10	109.750	C5	C6	H9	112.804
C5	C6	H10	111.887	C6	C5	H7	112.804
C6	C5	H8	111.887	H7	C5	H8	108.824
H9	C6	H10	108.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.323
2	O	-0.248
3	O	-0.207
4	O	-0.207
5	C	0.004
6	C	0.004
7	H	0.087
8	H	0.077
9	H	0.087
10	H	0.077

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	-4.728	4.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.080	0.168	0.000
y	0.168	-35.911	0.000
z	0.000	0.000	-35.773

Traceless
	x	y	z
x	3.762	0.168	0.000
y	0.168	-1.984	0.000
z	0.000	0.000	-1.778

Polar
3z²-r²	-3.556
x²-y²	3.831
xy	0.168
xz	0.000
yz	0.000

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

	x	y	z
x	4.774	0.158	0.000
y	0.158	5.730	0.000
z	0.000	0.000	7.799

<r²> (average value of r²) Å²

<r²>	126.773
(<r²>)^1/2	11.259

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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