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 PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-342.154684
Energy at 298.15K
HF Energy	-342.154684
Nuclear repulsion energy	246.870486

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	2945	60.42
2	A₁	1958	1881	635.80
3	A₁	1549	1488	1.33
4	A₁	1399	1344	0.15
5	A₁	1236	1188	243.34
6	A₁	968	930	9.06
7	A₁	855	822	35.64
8	A₁	735	706	0.93
9	A₂	3087	2967	0.00
10	A₂	1260	1211	0.00
11	A₂	1172	1126	0.00
12	A₂	167i	160i	0.00
13	B₁	3111	2990	40.17
14	B₁	1275	1225	1.79
15	B₁	862	828	0.45
16	B₁	779	748	21.31
17	B₁	146	140	1.25
18	B₂	3057	2938	24.35
19	B₂	1536	1476	6.09
20	B₂	1417	1361	14.79
21	B₂	1221	1173	4.45
22	B₂	1066	1025	300.25
23	B₂	761	731	1.31
24	B₂	515	494	0.03

Unscaled Zero Point Vibrational Energy (zpe) 16429.2 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 15788.4 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 PBE1PBE/cc-pVTZ

A	B	C
0.26567	0.12974	0.09012

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
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	-1.278
C6	0.000	-0.771	-1.278
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		1.1784	1.3815	1.3815	2.2740	2.2740	3.0143	3.0143	3.0143	3.0143
O2	1.1784		2.2785	2.2785	3.4062	3.4062	4.0825	4.0825	4.0825	4.0825
O3	1.3815	2.2785		2.2472	1.3815	2.3180	2.0283	2.0283	3.0706	3.0706
O4	1.3815	2.2785	2.2472		2.3180	1.3815	3.0706	3.0706	2.0283	2.0283
C5	2.2740	3.4062	1.3815	2.3180		1.5418	1.0921	1.0921	2.1999	2.1999
C6	2.2740	3.4062	2.3180	1.3815	1.5418		2.1999	2.1999	1.0921	1.0921
H7	3.0143	4.0825	2.0283	3.0706	1.0921	2.1999		1.7723	2.9555	2.3651
H8	3.0143	4.0825	2.0283	3.0706	1.0921	2.1999	1.7723		2.3651	2.9555
H9	3.0143	4.0825	3.0706	2.0283	2.1999	1.0921	2.9555	2.3651		1.7723
H10	3.0143	4.0825	3.0706	2.0283	2.1999	1.0921	2.3651	2.9555	1.7723

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	110.784	C1	O4	C6	110.784
O2	C1	O3	125.576	O2	C1	O4	125.576
O3	C1	O4	108.848	O3	C5	C6	104.792
O3	C5	H7	109.611	O3	C5	H8	109.611
O4	C6	C5	104.792	O4	C6	H9	109.611
O4	C6	H10	109.611	C5	C6	H9	112.144
C5	C6	H10	112.144	C6	C5	H7	112.144
C6	C5	H8	112.144	H7	C5	H8	108.470
H9	C6	H10	108.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.314
2	O	-0.247
3	O	-0.198
4	O	-0.198
5	C	-0.002
6	C	-0.002
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083

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	-4.757	4.757
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.986	0.000	0.000
y	0.000	-35.864	0.000
z	0.000	0.000	-35.936

Traceless
	x	y	z
x	3.914	0.000	0.000
y	0.000	-1.903	0.000
z	0.000	0.000	-2.011

Polar
3z²-r²	-4.022
x²-y²	3.879
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	4.689	0.000	0.000
y	0.000	5.778	0.000
z	0.000	0.000	7.819

<r²> (average value of r²) Å²

<r²>	127.538
(<r²>)^1/2	11.293

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-342.155151
Energy at 298.15K	-342.161532
HF Energy	-342.155151
Nuclear repulsion energy	247.325498

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	2993	19.19
2	A	3042	2923	33.08
3	A	1961	1885	622.92
4	A	1537	1477	1.63
5	A	1402	1348	3.05
6	A	1265	1215	26.54
7	A	1231	1183	185.07
8	A	1160	1115	25.91
9	A	969	931	4.10
10	A	852	818	38.63
11	A	732	704	1.14
12	A	105	101	0.28
13	B	3126	3004	24.68
14	B	3047	2928	43.74
15	B	1528	1469	7.12
16	B	1410	1355	13.04
17	B	1277	1227	4.59
18	B	1199	1152	4.04
19	B	1060	1019	284.85
20	B	899	864	5.48
21	B	784	754	21.72
22	B	701	673	0.57
23	B	515	495	0.08
24	B	150	144	1.14

Unscaled Zero Point Vibrational Energy (zpe) 16531.8 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 15887.0 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 PBE1PBE/cc-pVTZ

A	B	C
0.26689	0.13011	0.09112

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.857
O2	0.000	0.000	2.035
O3	0.000	1.124	0.049
O4	0.000	-1.124	0.049
C5	0.174	0.745	-1.271
C6	-0.174	-0.745	-1.271
H7	-0.483	1.332	-1.911
H8	1.212	0.921	-1.572
H9	0.483	-1.332	-1.911
H10	-1.212	-0.921	-1.572

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1780	1.3842	1.3842	2.2612	2.2612	3.1102	2.8671	3.1102	2.8671
O2	1.1780		2.2820	2.2820	3.3933	3.3933	4.1933	3.9157	4.1933	3.9157
O3	1.3842	2.2820		2.2476	1.3842	2.2944	2.0299	2.0345	3.1796	2.8774
O4	1.3842	2.2820	2.2476		2.2944	1.3842	3.1796	2.8774	2.0299	2.0345
C5	2.2612	3.3933	1.3842	2.2944		1.5299	1.0899	1.0948	2.1956	2.1880
C6	2.2612	3.3933	2.2944	1.3842	1.5299		2.1956	2.1880	1.0899	1.0948
H7	3.1102	4.1933	2.0299	3.1796	1.0899	2.1956		1.7766	2.8345	2.3924
H8	2.8671	3.9157	2.0345	2.8774	1.0948	2.1880	1.7766		2.3924	3.0441
H9	3.1102	4.1933	3.1796	2.0299	2.1956	1.0899	2.8345	2.3924		1.7766
H10	2.8671	3.9157	2.8774	2.0345	2.1880	1.0948	2.3924	3.0441	1.7766

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	109.533	C1	O4	C6	109.533
O2	C1	O3	125.718	O2	C1	O4	125.718
O3	C1	O4	108.564	O3	C5	C6	103.764
O3	C5	H7	109.693	O3	C5	H8	109.762
O4	C6	C5	103.764	O4	C6	H9	109.693
O4	C6	H10	109.762	C5	C6	H9	112.799
C5	C6	H10	111.879	C6	C5	H7	112.799
C6	C5	H8	111.879	H7	C5	H8	108.829
H9	C6	H10	108.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.316
2	O	-0.247
3	O	-0.202
4	O	-0.202
5	C	-0.002
6	C	-0.002
7	H	0.090
8	H	0.080
9	H	0.090
10	H	0.080

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	-4.725	4.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.067	0.168	0.000
y	0.168	-35.875	0.000
z	0.000	0.000	-35.762

Traceless
	x	y	z
x	3.752	0.168	0.000
y	0.168	-1.961	0.000
z	0.000	0.000	-1.791

Polar
3z²-r²	-3.582
x²-y²	3.808
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	4.773	0.158	0.000
y	0.158	5.724	0.000
z	0.000	0.000	7.788

<r²> (average value of r²) Å²

<r²>	126.683
(<r²>)^1/2	11.255

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

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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