CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-230.992341
Energy at 298.15K	-230.998032
Nuclear repulsion energy	158.230077

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3177	4.64
2	A₁	3105	3084	0.14
3	A₁	3070	3049	27.11
4	A₁	1685	1674	4.14
5	A₁	1383	1374	0.56
6	A₁	1310	1301	5.53
7	A₁	1170	1162	15.51
8	A₁	836	831	2.59
9	A₁	511	507	0.33
10	A₁	225	223	0.01
11	A₂	924	918	0.00
12	A₂	812	806	0.00
13	A₂	694	690	0.00
14	A₂	123	122	0.00
15	B₁	938	932	45.07
16	B₁	815	810	96.76
17	B₁	663	658	10.64
18	B₁	93	92	1.13
19	B₂	3199	3177	0.74
20	B₂	3105	3084	0.90
21	B₂	3065	3044	4.85
22	B₂	1633	1621	436.92
23	B₂	1372	1363	52.76
24	B₂	1286	1278	13.60
25	B₂	1184	1176	404.98
26	B₂	996	989	4.91
27	B₂	476	473	7.39

Unscaled Zero Point Vibrational Energy (zpe) 18935.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 18805.3 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/cc-pVTZ

A	B	C
1.16200	0.08312	0.07757

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.336
C2	1.174	-0.372
C3	-1.174	-0.372
C4	2.362	0.233
C5	-2.362	0.233
H6	1.057	-1.461
H7	-1.057	-1.461
H8	3.267	-0.368
H9	2.450	1.318
H10	-3.267	-0.368
H11	-2.450	1.318

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3712	1.3712	2.3641	2.3641	2.0851	2.0851	3.3423	2.6394	3.3423	2.6394
C2	1.3712		2.3477	1.3336	3.5872	1.0946	2.4824	2.0935	2.1182	4.4411	3.9988
C3	1.3712	2.3477		3.5872	1.3336	2.4824	1.0946	4.4411	3.9988	2.0935	2.1182
C4	2.3641	1.3336	3.5872		4.7238	2.1382	3.8158	1.0868	1.0886	5.6612	4.9326
C5	2.3641	3.5872	1.3336	4.7238		3.8158	2.1382	5.6612	4.9326	1.0868	1.0886
H6	2.0851	1.0946	2.4824	2.1382	3.8158		2.1145	2.4655	3.1085	4.4605	4.4748
H7	2.0851	2.4824	1.0946	3.8158	2.1382	2.1145		4.4605	4.4748	2.4655	3.1085
H8	3.3423	2.0935	4.4411	1.0868	5.6612	2.4655	4.4605		1.8738	6.5346	5.9607
H9	2.6394	2.1182	3.9988	1.0886	4.9326	3.1085	4.4748	1.8738		5.9607	4.8998
H10	3.3423	4.4411	2.0935	5.6612	1.0868	4.4605	2.4655	6.5346	5.9607		1.8738
H11	2.6394	3.9988	2.1182	4.9326	1.0886	4.4748	3.1085	5.9607	4.8998	1.8738

picture of Vinyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	121.860	O1	C2	H6	115.011
O1	C3	C5	121.860	O1	C3	H7	115.011
C2	O1	C3	117.748	C2	C4	H8	119.405
C2	C4	H9	121.653	C3	C5	H10	119.405
C3	C5	H11	121.653	C4	C2	H6	123.129
C5	C3	H7	123.129	H8	C4	H9	118.942
H10	C5	H11	118.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.115
2	C	0.053
3	C	0.053
4	C	-0.289
5	C	-0.289
6	H	0.068
7	H	0.068
8	H	0.113
9	H	0.111
10	H	0.113
11	H	0.111

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	-1.163	1.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.098	0.000	0.000
y	0.000	-28.176	0.000
z	0.000	0.000	-27.908

Traceless
	x	y	z
x	-6.056	0.000	0.000
y	0.000	2.827	0.000
z	0.000	0.000	3.229

Polar
3z²-r²	6.458
x²-y²	-5.921
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	4.552	0.000	0.000
y	0.000	13.961	0.000
z	0.000	0.000	7.159

<r²> (average value of r²) Å²

<r²>	149.079
(<r²>)^1/2	12.210

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-230.991768
Energy at 298.15K	-230.997718
HF Energy	-230.991768
Nuclear repulsion energy	160.774543

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3172	3.83
2	A	3192	3170	5.12
3	A	3122	3101	7.05
4	A	3103	3081	3.86
5	A	3101	3080	0.30
6	A	3077	3056	9.49
7	A	1656	1644	87.67
8	A	1634	1622	185.27
9	A	1388	1378	1.55
10	A	1369	1360	13.70
11	A	1320	1311	55.13
12	A	1281	1272	4.56
13	A	1199	1190	265.17
14	A	1102	1094	12.95
15	A	979	973	33.40
16	A	960	953	10.36
17	A	946	939	36.10
18	A	852	846	20.70
19	A	833	828	35.87
20	A	813	808	51.13
21	A	710	705	6.07
22	A	695	690	4.48
23	A	576	572	2.43
24	A	441	438	2.29
25	A	274	272	1.18
26	A	212	211	7.95
27	A	96	95	0.12

Unscaled Zero Point Vibrational Energy (zpe) 19060.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 18929.3 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/cc-pVTZ

A	B	C
0.54311	0.10467	0.09084

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.049	-0.791	0.047
C2	1.291	-0.498	0.011
C3	-0.930	0.241	0.280
C4	1.857	0.702	-0.146
C5	-2.179	0.209	-0.183
H6	1.870	-1.417	0.116
H7	-0.535	1.041	0.912
H8	2.943	0.774	-0.144
H9	1.285	1.615	-0.301
H10	-2.874	1.000	0.089
H11	-2.530	-0.602	-0.819

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3724	1.3763	2.4294	2.3641	2.0197	2.0833	3.3818	2.7731	3.3447	2.6343
C2	1.3724		2.3562	1.3367	3.5471	1.0904	2.5525	2.0905	2.1362	4.4270	3.9117
C3	1.3763	2.3562		2.8573	1.3327	3.2577	1.0936	3.9320	2.6709	2.0956	2.1163
C4	2.4294	1.3367	2.8573		4.0669	2.1350	2.6378	1.0875	1.0882	4.7465	4.6264
C5	2.3641	3.5471	1.3327	4.0669		4.3733	2.1437	5.1531	3.7410	1.0874	1.0889
H6	2.0197	1.0904	3.2577	2.1350	4.3733		3.5293	2.4530	3.1153	5.3238	4.5711
H7	2.0833	2.5525	1.0936	2.6378	2.1437	3.5293		3.6440	2.2613	2.4799	3.1109
H8	3.3818	2.0905	3.9320	1.0875	5.1531	2.4530	3.6440		1.8649	5.8254	5.6832
H9	2.7731	2.1362	2.6709	1.0882	3.7410	3.1153	2.2613	1.8649		4.2225	4.4433
H10	3.3447	4.4270	2.0956	4.7465	1.0874	5.3238	2.4799	5.8254	4.2225		1.8736
H11	2.6343	3.9117	2.1163	4.6264	1.0889	4.5711	3.1109	5.6832	4.4433	1.8736

picture of Vinyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	127.464	O1	C2	H6	109.651
O1	C3	C5	121.539	O1	C3	H7	114.527
C2	O1	C3	118.008	C2	C4	H8	118.806
C2	C4	H9	123.186	C3	C5	H10	119.634
C3	C5	H11	121.514	C4	C2	H6	122.877
C5	C3	H7	123.849	H8	C4	H9	117.993
H10	C5	H11	118.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.131
2	C	0.015
3	C	0.058
4	C	-0.307
5	C	-0.283
6	H	0.118
7	H	0.082
8	H	0.113
9	H	0.106
10	H	0.114
11	H	0.114

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.314	0.543	0.231	0.669
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.703	-1.542	0.529
y	-1.542	-29.571	0.892
z	0.529	0.892	-32.863

Traceless
	x	y	z
x	3.514	-1.542	0.529
y	-1.542	0.712	0.892
z	0.529	0.892	-4.226

Polar
3z²-r²	-8.452
x²-y²	1.868
xy	-1.542
xz	0.529
yz	0.892

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

	x	y	z
x	11.976	0.425	0.445
y	0.425	7.318	0.166
z	0.445	0.166	5.147

<r²> (average value of r²) Å²

<r²>	132.101
(<r²>)^1/2	11.494

All results from a given calculation for CH₂CHOCHCH₂ (Vinyl ether)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

	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 CH2CHOCHCH2 (Vinyl ether)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

All results from a given calculation for CH₂CHOCHCH₂ (Vinyl ether)