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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-342.402220
Energy at 298.15K
HF Energy	-342.402220
Nuclear repulsion energy	246.706915

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	2944	57.76
2	A₁	1974	1889	647.49
3	A₁	1556	1489	1.29
4	A₁	1403	1342	0.47
5	A₁	1236	1182	244.26
6	A₁	964	922	9.83
7	A₁	852	815	34.52
8	A₁	734	702	0.97
9	A₂	3104	2969	0.00
10	A₂	1259	1205	0.00
11	A₂	1171	1121	0.00
12	A₂	177i	169i	0.00
13	B₁	3126	2991	48.01
14	B₁	1278	1223	1.62
15	B₁	863	825	0.54
16	B₁	775	742	24.44
17	B₁	141	135	1.80
18	B₂	3070	2937	28.13
19	B₂	1543	1476	5.87
20	B₂	1416	1355	16.60
21	B₂	1220	1167	2.24
22	B₂	1057	1012	329.92
23	B₂	761	728	2.62
24	B₂	518	495	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16460.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15747.9 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 mPW1PW91/6-311G**

A	B	C
0.26501	0.12964	0.09000

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.040
O3	0.000	1.125	0.058
O4	0.000	-1.125	0.058
C5	0.000	0.772	-1.280
C6	0.000	-0.772	-1.280
H7	-0.887	1.185	-1.765
H8	0.887	1.185	-1.765
H9	0.887	-1.185	-1.765
H10	-0.887	-1.185	-1.765

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1770	1.3829	1.3829	2.2771	2.2771	3.0157	3.0157	3.0157	3.0157
O2	1.1770		2.2787	2.2787	3.4078	3.4078	4.0823	4.0823	4.0823	4.0823
O3	1.3829	2.2787		2.2494	1.3829	2.3211	2.0280	2.0280	3.0729	3.0729
O4	1.3829	2.2787	2.2494		2.3211	1.3829	3.0729	3.0729	2.0280	2.0280
C5	2.2771	3.4078	1.3829	2.3211		1.5448	1.0918	1.0918	2.2028	2.2028
C6	2.2771	3.4078	2.3211	1.3829	1.5448		2.2028	2.2028	1.0918	1.0918
H7	3.0157	4.0823	2.0280	3.0729	1.0918	2.2028		1.7736	2.9597	2.3694
H8	3.0157	4.0823	2.0280	3.0729	1.0918	2.2028	1.7736		2.3694	2.9597
H9	3.0157	4.0823	3.0729	2.0280	2.2028	1.0918	2.9597	2.3694		1.7736
H10	3.0157	4.0823	3.0729	2.0280	2.2028	1.0918	2.3694	2.9597	1.7736

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	110.828	C1	O4	C6	110.828
O2	C1	O3	125.585	O2	C1	O4	125.585
O3	C1	O4	108.829	O3	C5	C6	104.757
O3	C5	H7	109.502	O3	C5	H8	109.502
O4	C6	C5	104.757	O4	C6	H9	109.502
O4	C6	H10	109.502	C5	C6	H9	112.186
C5	C6	H10	112.186	C6	C5	H7	112.186
C6	C5	H8	112.186	H7	C5	H8	108.622
H9	C6	H10	108.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.510
2	O	-0.317
3	O	-0.310
4	O	-0.310
5	C	-0.066
6	C	-0.066
7	H	0.139
8	H	0.139
9	H	0.139
10	H	0.139

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	-4.860	4.860
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.820	0.000	0.000
y	0.000	-36.186	0.000
z	0.000	0.000	-35.540

Traceless
	x	y	z
x	4.043	0.000	0.000
y	0.000	-2.506	0.000
z	0.000	0.000	-1.537

Polar
3z²-r²	-3.074
x²-y²	4.366
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	4.266	0.000	0.000
y	0.000	5.201	0.000
z	0.000	0.000	7.325

<r²> (average value of r²) Å²

<r²>	127.620
(<r²>)^1/2	11.297

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-342.402948
Energy at 298.15K	-342.409371
HF Energy	-342.402948
Nuclear repulsion energy	247.266311

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	2997	19.20
2	A	3053	2921	29.88
3	A	1976	1890	631.31
4	A	1544	1477	1.71
5	A	1410	1349	5.18
6	A	1266	1211	23.46
7	A	1231	1177	181.43
8	A	1159	1109	31.10
9	A	965	924	3.79
10	A	849	812	38.08
11	A	731	700	1.20
12	A	134	129	0.52
13	B	3142	3006	28.60
14	B	3058	2926	51.68
15	B	1535	1469	7.50
16	B	1410	1349	14.79
17	B	1283	1227	5.53
18	B	1196	1144	3.39
19	B	1052	1007	302.42
20	B	905	866	11.04
21	B	784	750	25.54
22	B	695	665	1.14
23	B	518	495	0.11
24	B	149	142	1.64

Unscaled Zero Point Vibrational Energy (zpe) 16589.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15870.8 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 mPW1PW91/6-311G**

A	B	C
0.26654	0.13008	0.09121

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

Geometric Data calculated at mPW1PW91/6-311G**

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	2.035
O3	0.000	1.125	0.048
O4	0.000	-1.125	0.048
C5	0.192	0.741	-1.270
C6	-0.192	-0.741	-1.270
H7	-0.438	1.345	-1.922
H8	1.240	0.889	-1.549
H9	0.438	-1.345	-1.922
H10	-1.240	-0.889	-1.549

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1769	1.3860	1.3860	2.2614	2.2614	3.1192	2.8498	3.1192	2.8498
O2	1.1769		2.2831	2.2831	3.3923	3.3923	4.2021	3.8950	4.2021	3.8950
O3	1.3860	2.2831		2.2493	1.3860	2.2922	2.0303	2.0353	3.1891	2.8537
O4	1.3860	2.2831	2.2493		2.2922	1.3860	3.1891	2.8537	2.0303	2.0353
C5	2.2614	3.3923	1.3860	2.2922		1.5308	1.0894	1.0948	2.1990	2.1877
C6	2.2614	3.3923	2.2922	1.3860	1.5308		2.1990	2.1877	1.0894	1.0948
H7	3.1192	4.2021	2.0303	3.1891	1.0894	2.1990		1.7787	2.8284	2.4027
H8	2.8498	3.8950	2.0353	2.8537	1.0948	2.1877	1.7787		2.4027	3.0521
H9	3.1192	4.2021	3.1891	2.0303	2.1990	1.0894	2.8284	2.4027		1.7787
H10	2.8498	3.8950	2.8537	2.0353	2.1877	1.0948	2.4027	3.0521	1.7787

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	109.336	C1	O4	C6	109.336
O2	C1	O3	125.763	O2	C1	O4	125.763
O3	C1	O4	108.474	O3	C5	C6	103.493
O3	C5	H7	109.623	O3	C5	H8	109.702
O4	C6	C5	103.493	O4	C6	H9	109.623
O4	C6	H10	109.702	C5	C6	H9	113.042
C5	C6	H10	111.793	C6	C5	H7	113.042
C6	C5	H8	111.793	H7	C5	H8	109.041
H9	C6	H10	109.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.512
2	O	-0.313
3	O	-0.310
4	O	-0.310
5	C	-0.068
6	C	-0.068
7	H	0.140
8	H	0.138
9	H	0.140
10	H	0.138

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	-4.806	4.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.907	0.192	0.000
y	0.192	-36.184	0.000
z	0.000	0.000	-35.352

Traceless
	x	y	z
x	3.861	0.192	0.000
y	0.192	-2.554	0.000
z	0.000	0.000	-1.307

Polar
3z²-r²	-2.614
x²-y²	4.277
xy	0.192
xz	0.000
yz	0.000

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

	x	y	z
x	4.364	0.153	0.000
y	0.153	5.156	0.000
z	0.000	0.000	7.292

<r²> (average value of r²) Å²

<r²>	126.580
(<r²>)^1/2	11.251

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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