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 B1B95/6-311G*

	hartrees
Energy at 0K	-342.360767
Energy at 298.15K
HF Energy	-342.360767
Nuclear repulsion energy	247.123838

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2959	64.37
2	A₁	1976	1895	649.74
3	A₁	1569	1504	1.70
4	A₁	1414	1355	0.93
5	A₁	1240	1189	252.38
6	A₁	966	926	8.83
7	A₁	855	819	34.45
8	A₁	730	700	1.02
9	A₂	3112	2984	0.00
10	A₂	1271	1218	0.00
11	A₂	1180	1131	0.00
12	A₂	182i	174i	0.00
13	B₁	3136	3006	57.24
14	B₁	1290	1237	1.52
15	B₁	868	832	0.77
16	B₁	774	742	24.17
17	B₁	137	132	1.85
18	B₂	3079	2952	32.22
19	B₂	1556	1491	4.99
20	B₂	1424	1365	17.84
21	B₂	1224	1173	2.42
22	B₂	1061	1017	333.68
23	B₂	758	726	1.94
24	B₂	515	493	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16519.5 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15835.6 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 B1B95/6-311G*

A	B	C
0.26607	0.13002	0.09030

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

Geometric Data calculated at B1B95/6-311G*

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	2.037
O3	0.000	1.122	0.057
O4	0.000	-1.122	0.057
C5	0.000	0.771	-1.278
C6	0.000	-0.771	-1.278
H7	-0.885	1.185	-1.761
H8	0.885	1.185	-1.761
H9	0.885	-1.185	-1.761
H10	-0.885	-1.185	-1.761

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1760	1.3804	1.3804	2.2731	2.2731	3.0104	3.0104	3.0104	3.0104
O2	1.1760		2.2757	2.2757	3.4029	3.4029	4.0760	4.0760	4.0760	4.0760
O3	1.3804	2.2757		2.2446	1.3804	2.3161	2.0234	2.0234	3.0680	3.0680
O4	1.3804	2.2757	2.2446		2.3161	1.3804	3.0680	3.0680	2.0234	2.0234
C5	2.2731	3.4029	1.3804	2.3161		1.5410	1.0904	1.0904	2.2001	2.2001
C6	2.2731	3.4029	2.3161	1.3804	1.5410		2.2001	2.2001	1.0904	1.0904
H7	3.0104	4.0760	2.0234	3.0680	1.0904	2.2001		1.7703	2.9577	2.3694
H8	3.0104	4.0760	2.0234	3.0680	1.0904	2.2001	1.7703		2.3694	2.9577
H9	3.0104	4.0760	3.0680	2.0234	2.2001	1.0904	2.9577	2.3694		1.7703
H10	3.0104	4.0760	3.0680	2.0234	2.2001	1.0904	2.3694	2.9577	1.7703

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	110.844	C1	O4	C6	110.844
O2	C1	O3	125.608	O2	C1	O4	125.608
O3	C1	O4	108.785	O3	C5	C6	104.764
O3	C5	H7	109.397	O3	C5	H8	109.397
O4	C6	C5	104.764	O4	C6	H9	109.397
O4	C6	H10	109.397	C5	C6	H9	112.323
C5	C6	H10	112.323	C6	C5	H7	112.323
C6	C5	H8	112.323	H7	C5	H8	108.542
H9	C6	H10	108.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.512
2	O	-0.310
3	O	-0.291
4	O	-0.291
5	C	-0.274
6	C	-0.274
7	H	0.232
8	H	0.232
9	H	0.232
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	-4.854	4.854
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.809	0.000	0.000
y	0.000	-36.215	0.000
z	0.000	0.000	-35.488

Traceless
	x	y	z
x	4.043	0.000	0.000
y	0.000	-2.566	0.000
z	0.000	0.000	-1.477

Polar
3z²-r²	-2.954
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	4.236	0.000	0.000
y	0.000	5.147	0.000
z	0.000	0.000	7.268

<r²> (average value of r²) Å²

<r²>	127.264
(<r²>)^1/2	11.281

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-342.361689
Energy at 298.15K	-342.368112
HF Energy	-342.361689
Nuclear repulsion energy	247.764939

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3014	23.06
2	A	3060	2934	31.16
3	A	1980	1898	630.93
4	A	1554	1489	2.12
5	A	1420	1361	7.53
6	A	1276	1224	21.85
7	A	1235	1184	182.85
8	A	1165	1117	35.32
9	A	970	930	3.29
10	A	850	815	38.16
11	A	727	697	1.30
12	A	146	140	0.60
13	B	3154	3024	33.57
14	B	3066	2939	59.98
15	B	1545	1481	6.85
16	B	1416	1358	15.53
17	B	1293	1240	5.66
18	B	1198	1148	3.88
19	B	1055	1011	302.55
20	B	911	873	11.68
21	B	784	751	25.56
22	B	685	657	1.04
23	B	516	495	0.09
24	B	147	141	1.68

Unscaled Zero Point Vibrational Energy (zpe) 16649.2 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15959.9 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 B1B95/6-311G*

A	B	C
0.26777	0.13055	0.09169

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
O2	0.000	0.000	2.031
O3	0.000	1.123	0.046
O4	0.000	-1.123	0.046
C5	0.204	0.734	-1.267
C6	-0.204	-0.734	-1.267
H7	-0.404	1.350	-1.926
H8	1.258	0.864	-1.529
H9	0.404	-1.350	-1.926
H10	-1.258	-0.864	-1.529

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1757	1.3840	1.3840	2.2551	2.2551	3.1182	2.8307	3.1182	2.8307
O2	1.1757		2.2807	2.2807	3.3850	3.3850	4.2007	3.8731	4.2007	3.8731
O3	1.3840	2.2807		2.2450	1.3840	2.2833	2.0256	2.0320	3.1885	2.8297
O4	1.3840	2.2807	2.2450		2.2833	1.3840	3.1885	2.8297	2.0256	2.0320
C5	2.2551	3.3850	1.3840	2.2833		1.5247	1.0879	1.0935	2.1957	2.1821
C6	2.2551	3.3850	2.2833	1.3840	1.5247		2.1957	2.1821	1.0879	1.0935
H7	3.1182	4.2007	2.0256	3.1885	1.0879	2.1957		1.7765	2.8190	2.4064
H8	2.8307	3.8731	2.0320	2.8297	1.0935	2.1821	1.7765		2.4064	3.0522
H9	3.1182	4.2007	3.1885	2.0256	2.1957	1.0879	2.8190	2.4064		1.7765
H10	2.8307	3.8731	2.8297	2.0320	2.1821	1.0935	2.4064	3.0522	1.7765

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	109.114	C1	O4	C6	109.114
O2	C1	O3	125.802	O2	C1	O4	125.802
O3	C1	O4	108.396	O3	C5	C6	103.329
O3	C5	H7	109.477	O3	C5	H8	109.646
O4	C6	C5	103.329	O4	C6	H9	109.477
O4	C6	H10	109.646	C5	C6	H9	113.312
C5	C6	H10	111.851	C6	C5	H7	113.312
C6	C5	H8	111.851	H7	C5	H8	109.058
H9	C6	H10	109.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.514
2	O	-0.306
3	O	-0.292
4	O	-0.292
5	C	-0.277
6	C	-0.277
7	H	0.234
8	H	0.230
9	H	0.234
10	H	0.230

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	-4.791	4.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.910	0.193	0.000
y	0.193	-36.213	0.000
z	0.000	0.000	-35.273

Traceless
	x	y	z
x	3.833	0.193	0.000
y	0.193	-2.621	0.000
z	0.000	0.000	-1.211

Polar
3z²-r²	-2.423
x²-y²	4.303
xy	0.193
xz	0.000
yz	0.000

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

	x	y	z
x	4.347	0.160	0.000
y	0.160	5.095	0.000
z	0.000	0.000	7.228

<r²> (average value of r²) Å²

<r²>	126.075
(<r²>)^1/2	11.228

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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