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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-342.170385
Energy at 298.15K
HF Energy	-342.170385
Nuclear repulsion energy	244.351421

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2996	2959	48.25
2	A₁	1842	1820	570.63
3	A₁	1485	1467	0.10
4	A₁	1334	1318	0.17
5	A₁	1065	1052	191.87
6	A₁	950	938	24.14
7	A₁	860	850	3.57
8	A₁	701	693	3.08
9	A₂	3026	2989	0.00
10	A₂	1202	1187	0.00
11	A₂	1115	1101	0.00
12	A₂	114i	112i	0.00
13	B₁	3049	3012	29.44
14	B₁	1199	1185	1.05
15	B₁	829	819	0.14
16	B₁	730	722	14.73
17	B₁	183	180	1.29
18	B₂	2991	2954	21.08
19	B₂	1474	1456	6.26
20	B₂	1360	1344	32.06
21	B₂	1091	1077	251.12
22	B₂	1029	1016	11.64
23	B₂	723	715	0.00
24	B₂	502	496	0.07

Unscaled Zero Point Vibrational Energy (zpe) 15809.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 15618.3 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 PBEPBE/Def2TZVPP

A	B	C
0.26419	0.12634	0.08836

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.056
O3	0.000	1.119	0.070
O4	0.000	-1.119	0.070
C5	0.000	0.778	-1.300
C6	0.000	-0.778	-1.300
H7	-0.891	1.193	-1.793
H8	0.891	1.193	-1.793
H9	0.891	-1.193	-1.793
H10	-0.891	-1.193	-1.793

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1878	1.3747	1.3747	2.3038	2.3038	3.0491	3.0491	3.0491	3.0491
O2	1.1878		2.2794	2.2794	3.4452	3.4452	4.1265	4.1265	4.1265	4.1265
O3	1.3747	2.2794		2.2389	1.4124	2.3407	2.0665	2.0665	3.1001	3.1001
O4	1.3747	2.2794	2.2389		2.3407	1.4124	3.1001	3.1001	2.0665	2.0665
C5	2.3038	3.4452	1.4124	2.3407		1.5561	1.0996	1.0996	2.2183	2.2183
C6	2.3038	3.4452	2.3407	1.4124	1.5561		2.2183	2.2183	1.0996	1.0996
H7	3.0491	4.1265	2.0665	3.1001	1.0996	2.2183		1.7830	2.9780	2.3852
H8	3.0491	4.1265	2.0665	3.1001	1.0996	2.2183	1.7830		2.3852	2.9780
H9	3.0491	4.1265	3.1001	2.0665	2.2183	1.0996	2.9780	2.3852		1.7830
H10	3.0491	4.1265	3.1001	2.0665	2.2183	1.0996	2.3852	2.9780	1.7830

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	111.492	C1	O4	C6	111.492
O2	C1	O3	125.479	O2	C1	O4	125.479
O3	C1	O4	109.042	O3	C5	C6	103.987
O3	C5	H7	110.082	O3	C5	H8	110.082
O4	C6	C5	103.987	O4	C6	H9	110.082
O4	C6	H10	110.082	C5	C6	H9	112.150
C5	C6	H10	112.150	C6	C5	H7	112.150
C6	C5	H8	112.150	H7	C5	H8	108.343
H9	C6	H10	108.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.253
2	O	-0.240
3	O	-0.181
4	O	-0.181
5	C	-0.007
6	C	-0.007
7	H	0.091
8	H	0.091
9	H	0.091
10	H	0.091

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	-5.211	5.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.329	0.000	0.000
y	0.000	-36.017	0.000
z	0.000	0.000	-36.408

Traceless
	x	y	z
x	3.884	0.000	0.000
y	0.000	-1.648	0.000
z	0.000	0.000	-2.236

Polar
3z²-r²	-4.471
x²-y²	3.688
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	5.021	0.000	0.000
y	0.000	6.290	0.000
z	0.000	0.000	8.592

<r²> (average value of r²) Å²

<r²>	129.863
(<r²>)^1/2	11.396

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-342.170949
Energy at 298.15K	-342.177316
HF Energy	-342.170949
Nuclear repulsion energy	244.852982

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3013	12.49
2	A	2979	2943	28.70
3	A	1845	1823	558.92
4	A	1473	1455	0.14
5	A	1337	1321	0.50
6	A	1206	1192	11.61
7	A	1114	1101	3.52
8	A	1053	1040	175.26
9	A	946	934	22.38
10	A	860	850	6.05
11	A	699	690	3.23
12	A	155	153	0.25
13	B	3062	3025	19.02
14	B	2985	2949	34.30
15	B	1465	1447	7.60
16	B	1351	1335	26.94
17	B	1197	1183	5.38
18	B	1077	1064	243.54
19	B	1019	1007	6.04
20	B	860	849	0.60
21	B	737	728	14.76
22	B	667	659	0.34
23	B	502	496	0.08
24	B	185	183	1.13

Unscaled Zero Point Vibrational Energy (zpe) 15911.9 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 15719.3 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 PBEPBE/Def2TZVPP

A	B	C
0.26557	0.12672	0.08946

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.053
O3	0.000	1.128	0.060
O4	0.000	-1.128	0.060
C5	0.223	0.731	-1.295
C6	-0.223	-0.731	-1.295
H7	-0.365	1.369	-1.966
H8	1.294	0.831	-1.535
H9	0.365	-1.369	-1.966
H10	-1.294	-0.831	-1.535

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1916	1.3837	1.3837	2.2873	2.2873	3.1619	2.8472	3.1619	2.8472
O2	1.1916		2.2901	2.2901	3.4335	3.4335	4.2608	3.9034	4.2608	3.9034
O3	1.3837	2.2901		2.2562	1.4288	2.3111	2.0721	2.0749	3.2358	2.8384
O4	1.3837	2.2901	2.2562		2.3111	1.4288	3.2358	2.8384	2.0721	2.0749
C5	2.2873	3.4335	1.4288	2.3111		1.5289	1.0964	1.1022	2.2092	2.1910
C6	2.2873	3.4335	2.3111	1.4288	1.5289		2.2092	2.1910	1.0964	1.1022
H7	3.1619	4.2608	2.0721	3.2358	1.0964	2.2092		1.7959	2.8330	2.4269
H8	2.8472	3.9034	2.0749	2.8384	1.1022	2.1910	1.7959		2.4269	3.0760
H9	3.1619	4.2608	3.2358	2.0721	2.2092	1.0964	2.8330	2.4269		1.7959
H10	2.8472	3.9034	2.8384	2.0749	2.1910	1.1022	2.4269	3.0760	1.7959

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	108.815	C1	O4	C6	108.815
O2	C1	O3	125.389	O2	C1	O4	125.389
O3	C1	O4	109.222	O3	C5	C6	102.719
O3	C5	H7	109.580	O3	C5	H8	109.455
O4	C6	C5	102.719	O4	C6	H9	109.580
O4	C6	H10	109.455	C5	C6	H9	113.572
C5	C6	H10	111.734	C6	C5	H7	113.572
C6	C5	H8	111.734	H7	C5	H8	109.537
H9	C6	H10	109.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.252
2	O	-0.236
3	O	-0.185
4	O	-0.185
5	C	-0.008
6	C	-0.008
7	H	0.095
8	H	0.089
9	H	0.095
10	H	0.089

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	-5.169	5.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.395	0.244	0.000
y	0.244	-36.056	0.000
z	0.000	0.000	-36.233

Traceless
	x	y	z
x	3.750	0.244	0.000
y	0.244	-1.742	0.000
z	0.000	0.000	-2.008

Polar
3z²-r²	-4.016
x²-y²	3.661
xy	0.244
xz	0.000
yz	0.000

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

	x	y	z
x	5.124	0.174	0.000
y	0.174	6.236	0.000
z	0.000	0.000	8.560

<r²> (average value of r²) Å²

<r²>	128.897
(<r²>)^1/2	11.353

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

using model chemistry: PBEPBE/Def2TZVPP

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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