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/6-311G*

	hartrees
Energy at 0K	-342.140563
Energy at 298.15K
HF Energy	-342.140563
Nuclear repulsion energy	246.663207

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2955	64.44
2	A₁	1973	1893	644.31
3	A₁	1566	1503	1.35
4	A₁	1413	1355	0.91
5	A₁	1234	1185	247.07
6	A₁	968	928	9.72
7	A₁	853	818	34.24
8	A₁	734	704	0.96
9	A₂	3105	2980	0.00
10	A₂	1268	1217	0.00
11	A₂	1180	1132	0.00
12	A₂	177i	170i	0.00
13	B₁	3129	3002	57.22
14	B₁	1288	1236	1.39
15	B₁	868	833	0.68
16	B₁	774	742	23.60
17	B₁	141	136	1.78
18	B₂	3072	2948	32.41
19	B₂	1553	1490	5.20
20	B₂	1422	1365	15.85
21	B₂	1219	1170	2.36
22	B₂	1057	1014	332.65
23	B₂	762	732	2.74
24	B₂	517	496	0.03

Unscaled Zero Point Vibrational Energy (zpe) 16498.5 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15831.9 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 HSEh1PBE/6-311G*

A	B	C
0.26486	0.12962	0.08998

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

Geometric Data calculated at HSEh1PBE/6-311G*

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	1.125	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	1.188	-1.764
H8	0.887	1.188	-1.764
H9	0.887	-1.188	-1.764
H10	-0.887	-1.188	-1.764

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1776	1.3831	1.3831	2.2769	2.2769	3.0162	3.0162	3.0162	3.0162
O2	1.1776		2.2792	2.2792	3.4082	3.4082	4.0829	4.0829	4.0829	4.0829
O3	1.3831	2.2792		2.2498	1.3831	2.3210	2.0275	2.0275	3.0749	3.0749
O4	1.3831	2.2792	2.2498		2.3210	1.3831	3.0749	3.0749	2.0275	2.0275
C5	2.2769	3.4082	1.3831	2.3210		1.5442	1.0930	1.0930	2.2053	2.2053
C6	2.2769	3.4082	2.3210	1.3831	1.5442		2.2053	2.2053	1.0930	1.0930
H7	3.0162	4.0829	2.0275	3.0749	1.0930	2.2053		1.7742	2.9650	2.3756
H8	3.0162	4.0829	2.0275	3.0749	1.0930	2.2053	1.7742		2.3756	2.9650
H9	3.0162	4.0829	3.0749	2.0275	2.2053	1.0930	2.9650	2.3756		1.7742
H10	3.0162	4.0829	3.0749	2.0275	2.2053	1.0930	2.3756	2.9650	1.7742

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	110.800	C1	O4	C6	110.800
O2	C1	O3	125.577	O2	C1	O4	125.577
O3	C1	O4	108.845	O3	C5	C6	104.778
O3	C5	H7	109.377	O3	C5	H8	109.377
O4	C6	C5	104.778	O4	C6	H9	109.377
O4	C6	H10	109.377	C5	C6	H9	112.353
C5	C6	H10	112.353	C6	C5	H7	112.353
C6	C5	H8	112.353	H7	C5	H8	108.507
H9	C6	H10	108.507

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.510
2	O	-0.310
3	O	-0.289
4	O	-0.289
5	C	-0.281
6	C	-0.281
7	H	0.235
8	H	0.235
9	H	0.235
10	H	0.235

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	-4.861	4.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.905	0.000	0.000
y	0.000	-36.311	0.000
z	0.000	0.000	-35.614

Traceless
	x	y	z
x	4.058	0.000	0.000
y	0.000	-2.552	0.000
z	0.000	0.000	-1.506

Polar
3z²-r²	-3.013
x²-y²	4.406
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	4.252	0.000	0.000
y	0.000	5.172	0.000
z	0.000	0.000	7.300

<r²> (average value of r²) Å²

<r²>	127.714
(<r²>)^1/2	11.301

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-342.141315
Energy at 298.15K	-342.147729
HF Energy	-342.141315
Nuclear repulsion energy	247.232848

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3007	22.46
2	A	3054	2930	32.77
3	A	1975	1895	627.50
4	A	1552	1489	1.73
5	A	1418	1360	6.43
6	A	1274	1222	19.98
7	A	1231	1181	179.64
8	A	1166	1119	38.25
9	A	969	930	3.80
10	A	848	814	37.88
11	A	732	702	1.19
12	A	136	130	0.57
13	B	3144	3017	34.95
14	B	3059	2936	58.86
15	B	1543	1481	6.95
16	B	1415	1358	14.02
17	B	1290	1238	4.94
18	B	1196	1147	3.75
19	B	1052	1010	303.09
20	B	908	871	12.49
21	B	783	751	24.88
22	B	695	667	1.22
23	B	517	496	0.10
24	B	150	144	1.63

Unscaled Zero Point Vibrational Energy (zpe) 16619.3 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15947.8 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 HSEh1PBE/6-311G*

A	B	C
0.26644	0.13006	0.09121

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

Geometric Data calculated at HSEh1PBE/6-311G*

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	1.125	0.047
O4	0.000	-1.125	0.047
C5	0.193	0.740	-1.270
C6	-0.193	-0.740	-1.270
H7	-0.434	1.349	-1.923
H8	1.244	0.888	-1.546
H9	0.434	-1.349	-1.923
H10	-1.244	-0.888	-1.546

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1774	1.3862	1.3862	2.2610	2.2610	3.1203	2.8484	3.1203	2.8484
O2	1.1774		2.2837	2.2837	3.3924	3.3924	4.2035	3.8935	4.2035	3.8935
O3	1.3862	2.2837		2.2497	1.3862	2.2915	2.0296	2.0354	3.1918	2.8526
O4	1.3862	2.2837	2.2497		2.2915	1.3862	3.1918	2.8526	2.0296	2.0354
C5	2.2610	3.3924	1.3862	2.2915		1.5298	1.0906	1.0961	2.2014	2.1890
C6	2.2610	3.3924	2.2915	1.3862	1.5298		2.2014	2.1890	1.0906	1.0961
H7	3.1203	4.2035	2.0296	3.1918	1.0906	2.2014		1.7799	2.8334	2.4083
H8	2.8484	3.8935	2.0354	2.8526	1.0961	2.1890	1.7799		2.4083	3.0563
H9	3.1203	4.2035	3.1918	2.0296	2.2014	1.0906	2.8334	2.4083		1.7799
H10	2.8484	3.8935	2.8526	2.0354	2.1890	1.0961	2.4083	3.0563	1.7799

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	109.282	C1	O4	C6	109.282
O2	C1	O3	125.761	O2	C1	O4	125.761
O3	C1	O4	108.478	O3	C5	C6	103.491
O3	C5	H7	109.481	O3	C5	H8	109.614
O4	C6	C5	103.491	O4	C6	H9	109.481
O4	C6	H10	109.614	C5	C6	H9	113.236
C5	C6	H10	111.888	C6	C5	H7	113.236
C6	C5	H8	111.888	H7	C5	H8	108.973
H9	C6	H10	108.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.511
2	O	-0.307
3	O	-0.290
4	O	-0.290
5	C	-0.283
6	C	-0.283
7	H	0.238
8	H	0.232
9	H	0.238
10	H	0.232

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	-4.803	4.803
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.001	0.170	0.000
y	0.170	-36.311	0.000
z	0.000	0.000	-35.423

Traceless
	x	y	z
x	3.865	0.170	0.000
y	0.170	-2.598	0.000
z	0.000	0.000	-1.267

Polar
3z²-r²	-2.534
x²-y²	4.309
xy	0.170
xz	0.000
yz	0.000

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

	x	y	z
x	4.354	0.155	0.000
y	0.155	5.125	0.000
z	0.000	0.000	7.264

<r²> (average value of r²) Å²

<r²>	126.656
(<r²>)^1/2	11.254

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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