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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-342.382327
Energy at 298.15K
HF Energy	-342.382327
Nuclear repulsion energy	246.942875

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	2964	43.58
2	A₁	1958	1873	676.74
3	A₁	1557	1489	0.14
4	A₁	1410	1349	0.01
5	A₁	1159	1109	237.85
6	A₁	991	948	18.37
7	A₁	918	878	0.93
8	A₁	736	704	3.96
9	A₂	3136	2999	0.00
10	A₂	1257	1202	0.00
11	A₂	1170	1119	0.00
12	A₂	110i	106i	0.00
13	B₁	3157	3019	36.11
14	B₁	1265	1210	1.77
15	B₁	872	834	0.49
16	B₁	784	750	26.13
17	B₁	185	177	1.81
18	B₂	3092	2957	23.86
19	B₂	1543	1476	10.73
20	B₂	1434	1372	52.03
21	B₂	1185	1134	266.40
22	B₂	1106	1058	35.45
23	B₂	764	731	0.42
24	B₂	535	511	0.53

Unscaled Zero Point Vibrational Energy (zpe) 16600.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15878.1 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 wB97X-D/6-311G**

A	B	C
0.26974	0.12901	0.09026

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.034
O3	0.000	1.108	0.073
O4	0.000	-1.108	0.073
C5	0.000	0.774	-1.291
C6	0.000	-0.774	-1.291
H7	-0.888	1.187	-1.776
H8	0.888	1.187	-1.776
H9	0.888	-1.187	-1.776
H10	-0.888	-1.187	-1.776

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1762	1.3581	1.3581	2.2844	2.2844	3.0224	3.0224	3.0224	3.0224
O2	1.1762		2.2527	2.2527	3.4144	3.4144	4.0883	4.0883	4.0883	4.0883
O3	1.3581	2.2527		2.2163	1.4046	2.3244	2.0525	2.0525	3.0779	3.0779
O4	1.3581	2.2527	2.2163		2.3244	1.4046	3.0779	3.0779	2.0525	2.0525
C5	2.2844	3.4144	1.4046	2.3244		1.5477	1.0925	1.0925	2.2062	2.2062
C6	2.2844	3.4144	2.3244	1.4046	1.5477		2.2062	2.2062	1.0925	1.0925
H7	3.0224	4.0883	2.0525	3.0779	1.0925	2.2062		1.7755	2.9643	2.3738
H8	3.0224	4.0883	2.0525	3.0779	1.0925	2.2062	1.7755		2.3738	2.9643
H9	3.0224	4.0883	3.0779	2.0525	2.2062	1.0925	2.9643	2.3738		1.7755
H10	3.0224	4.0883	3.0779	2.0525	2.2062	1.0925	2.3738	2.9643	1.7755

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	111.547	C1	O4	C6	111.547
O2	C1	O3	125.316	O2	C1	O4	125.316
O3	C1	O4	109.367	O3	C5	C6	103.769
O3	C5	H7	109.929	O3	C5	H8	109.929
O4	C6	C5	103.769	O4	C6	H9	109.929
O4	C6	H10	109.929	C5	C6	H9	112.215
C5	C6	H10	112.215	C6	C5	H7	112.215
C6	C5	H8	112.215	H7	C5	H8	108.696
H9	C6	H10	108.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.484
2	O	-0.331
3	O	-0.303
4	O	-0.303
5	C	-0.062
6	C	-0.062
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.144

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	-5.497	5.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.659	0.000	0.000
y	0.000	-35.982	0.000
z	0.000	0.000	-35.736

Traceless
	x	y	z
x	4.200	0.000	0.000
y	0.000	-2.285	0.000
z	0.000	0.000	-1.915

Polar
3z²-r²	-3.830
x²-y²	4.323
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	4.248	0.000	0.000
y	0.000	5.133	0.000
z	0.000	0.000	7.258

<r²> (average value of r²) Å²

<r²>	127.380
(<r²>)^1/2	11.286

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-342.382988
Energy at 298.15K	-342.389611
HF Energy	-342.382988
Nuclear repulsion energy	247.474717

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3011	10.29
2	A	3080	2946	26.84
3	A	1960	1875	662.72
4	A	1546	1479	0.16
5	A	1413	1352	1.13
6	A	1266	1211	16.77
7	A	1176	1125	29.95
8	A	1140	1090	190.42
9	A	984	942	13.98
10	A	922	882	2.71
11	A	734	702	4.02
12	A	190	182	0.44
13	B	3161	3023	25.39
14	B	3081	2947	36.82
15	B	1536	1469	11.64
16	B	1428	1366	45.65
17	B	1262	1207	7.35
18	B	1172	1121	264.18
19	B	1097	1050	22.84
20	B	915	875	0.62
21	B	793	759	26.89
22	B	709	678	1.01
23	B	536	513	0.42
24	B	192	184	1.68

Unscaled Zero Point Vibrational Energy (zpe) 16721.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15993.8 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 wB97X-D/6-311G**

A	B	C
0.27117	0.12943	0.09145

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.850
O2	0.000	0.000	2.027
O3	0.000	1.114	0.062
O4	0.000	-1.114	0.062
C5	0.227	0.726	-1.283
C6	-0.227	-0.726	-1.283
H7	-0.352	1.366	-1.947
H8	1.293	0.820	-1.513
H9	0.352	-1.366	-1.947
H10	-1.293	-0.820	-1.513

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1775	1.3642	1.3642	2.2643	2.2643	3.1326	2.8154	3.1326	2.8154
O2	1.1775		2.2589	2.2589	3.3964	3.3964	4.2175	3.8571	4.2175	3.8571
O3	1.3642	2.2589		2.2277	1.4179	2.2906	2.0556	2.0589	3.2109	2.8093
O4	1.3642	2.2589	2.2277		2.2906	1.4179	3.2109	2.8093	2.0556	2.0589
C5	2.2643	3.3964	1.4179	2.2906		1.5221	1.0890	1.0945	2.1986	2.1805
C6	2.2643	3.3964	2.2906	1.4179	1.5221		2.1986	2.1805	1.0890	1.0945
H7	3.1326	4.2175	2.0556	3.2109	1.0890	2.1986		1.7870	2.8206	2.4188
H8	2.8154	3.8571	2.0589	2.8093	1.0945	2.1805	1.7870		2.4188	3.0621
H9	3.1326	4.2175	3.2109	2.0556	2.1986	1.0890	2.8206	2.4188		1.7870
H10	2.8154	3.8571	2.8093	2.0589	2.1805	1.0945	2.4188	3.0621	1.7870

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	108.935	C1	O4	C6	108.935
O2	C1	O3	125.265	O2	C1	O4	125.265
O3	C1	O4	109.470	O3	C5	C6	102.302
O3	C5	H7	109.471	O3	C5	H8	109.396
O4	C6	C5	102.302	O4	C6	H9	109.471
O4	C6	H10	109.396	C5	C6	H9	113.679
C5	C6	H10	111.843	C6	C5	H7	113.679
C6	C5	H8	111.843	H7	C5	H8	109.847
H9	C6	H10	109.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.486
2	O	-0.327
3	O	-0.304
4	O	-0.304
5	C	-0.064
6	C	-0.064
7	H	0.145
8	H	0.143
9	H	0.145
10	H	0.143

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	-5.440	5.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.715	0.248	0.000
y	0.248	-36.002	0.000
z	0.000	0.000	-35.565

Traceless
	x	y	z
x	4.069	0.248	0.000
y	0.248	-2.362	0.000
z	0.000	0.000	-1.707

Polar
3z²-r²	-3.413
x²-y²	4.287
xy	0.248
xz	0.000
yz	0.000

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

	x	y	z
x	4.330	0.141	0.000
y	0.141	5.092	0.000
z	0.000	0.000	7.237

<r²> (average value of r²) Å²

<r²>	126.373
(<r²>)^1/2	11.242

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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