CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-229.838159
Energy at 298.15K	-229.843938
Nuclear repulsion energy	157.350507

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3161	4.12
2	A₁	3203	3073	1.06
3	A₁	3161	3032	25.83
4	A₁	1754	1683	6.41
5	A₁	1478	1418	1.45
6	A₁	1378	1322	2.40
7	A₁	1184	1136	18.39
8	A₁	850	816	1.26
9	A₁	513	492	0.35
10	A₁	222	213	0.08
11	A₂	997	957	0.00
12	A₂	906	869	0.00
13	A₂	723	693	0.00
14	A₂	116	112	0.00
15	B₁	1006	965	49.70
16	B₁	910	873	176.19
17	B₁	691	663	4.02
18	B₁	88	84	2.96
19	B₂	3295	3161	1.33
20	B₂	3203	3073	1.57
21	B₂	3157	3029	5.49
22	B₂	1696	1628	379.29
23	B₂	1462	1402	40.96
24	B₂	1352	1297	1.17
25	B₂	1199	1151	415.55
26	B₂	1054	1011	24.24
27	B₂	477	457	7.11

Unscaled Zero Point Vibrational Energy (zpe) 19684.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18885.4 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 B3PW91/3-21G*

A	B	C
1.15183	0.08195	0.07650

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.335
C2	1.197	-0.380
C3	-1.197	-0.380
C4	2.373	0.237
C5	-2.373	0.237
H6	1.094	-1.464
H7	-1.094	-1.464
H8	3.291	-0.337
H9	2.433	1.318
H10	-3.291	-0.337
H11	-2.433	1.318

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3940	1.3940	2.3752	2.3752	2.1055	2.1055	3.3590	2.6238	3.3590	2.6238
C2	1.3940		2.3938	1.3279	3.6228	1.0889	2.5347	2.0947	2.1000	4.4882	4.0070
C3	1.3940	2.3938		3.6228	1.3279	2.5347	1.0889	4.4882	4.0070	2.0947	2.1000
C4	2.3752	1.3279	3.6228		4.7463	2.1276	3.8619	1.0824	1.0833	5.6932	4.9260
C5	2.3752	3.6228	1.3279	4.7463		3.8619	2.1276	5.6932	4.9260	1.0824	1.0833
H6	2.1055	1.0889	2.5347	2.1276	3.8619		2.1887	2.4689	3.0871	4.5279	4.4921
H7	2.1055	2.5347	1.0889	3.8619	2.1276	2.1887		4.5279	4.4921	2.4689	3.0871
H8	3.3590	2.0947	4.4882	1.0824	5.6932	2.4689	4.5279		1.8646	6.5822	5.9582
H9	2.6238	2.1000	4.0070	1.0833	4.9260	3.0871	4.4921	1.8646		5.9582	4.8652
H10	3.3590	4.4882	2.0947	5.6932	1.0824	4.5279	2.4689	6.5822	5.9582		1.8646
H11	2.6238	4.0070	2.1000	4.9260	1.0833	4.4921	3.0871	5.9582	4.8652	1.8646

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	121.507	O1	C2	H6	115.439
O1	C3	C5	121.507	O1	C3	H7	115.439
C2	O1	C3	118.313	C2	C4	H8	120.350
C2	C4	H9	120.796	C3	C5	H10	120.350
C3	C5	H11	120.796	C4	C2	H6	123.054
C5	C3	H7	123.054	H8	C4	H9	118.855
H10	C5	H11	118.855

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.531
2	C	0.095
3	C	0.095
4	C	-0.495
5	C	-0.495
6	H	0.218
7	H	0.218
8	H	0.217
9	H	0.231
10	H	0.217
11	H	0.231

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	-1.498	1.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.900	0.000	0.000
y	0.000	-26.247	0.000
z	0.000	0.000	-27.202

Traceless
	x	y	z
x	-7.175	0.000	0.000
y	0.000	4.303	0.000
z	0.000	0.000	2.872

Polar
3z²-r²	5.743
x²-y²	-7.652
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	150.138
(<r²>)^1/2	12.253

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-229.840599
Energy at 298.15K	-229.846640
HF Energy	-229.840599
Nuclear repulsion energy	159.859082

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3157	3.36
2	A	3284	3151	7.35
3	A	3230	3099	7.60
4	A	3201	3071	0.88
5	A	3196	3067	2.83
6	A	3172	3044	8.61
7	A	1724	1654	84.00
8	A	1697	1628	148.49
9	A	1484	1424	7.40
10	A	1466	1406	12.96
11	A	1384	1328	19.66
12	A	1354	1299	2.98
13	A	1234	1184	273.43
14	A	1142	1095	12.86
15	A	1028	986	65.77
16	A	1020	979	4.01
17	A	1011	970	35.14
18	A	926	888	84.59
19	A	913	875	93.11
20	A	855	820	8.02
21	A	742	712	3.53
22	A	720	691	2.10
23	A	596	572	3.15
24	A	445	427	2.62
25	A	272	261	2.47
26	A	203	194	10.09
27	A	88	85	0.34

Unscaled Zero Point Vibrational Energy (zpe) 19838.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19032.6 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 B3PW91/3-21G*

A	B	C
0.53948	0.10288	0.08958

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.047	-0.796	0.046
C2	1.313	-0.495	0.010
C3	-0.954	0.242	0.292
C4	1.871	0.703	-0.147
C5	-2.190	0.208	-0.190
H6	1.888	-1.406	0.125
H7	-0.581	1.033	0.940
H8	2.950	0.793	-0.142
H9	1.295	1.607	-0.312
H10	-2.902	0.981	0.073
H11	-2.512	-0.597	-0.839

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3934	1.3997	2.4417	2.3776	2.0307	2.1037	3.3973	2.7747	3.3621	2.6264
C2	1.3934		2.3998	1.3306	3.5780	1.0836	2.6041	2.0883	2.1258	4.4657	3.9193
C3	1.3997	2.3998		2.8950	1.3271	3.2891	1.0878	3.9660	2.6982	2.0948	2.1007
C4	2.4417	1.3306	2.8950		4.0907	2.1265	2.7013	1.0831	1.0839	4.7854	4.6236
C5	2.3776	3.5780	1.3271	4.0907		4.3968	2.1320	5.1732	3.7568	1.0830	1.0836
H6	2.0307	1.0836	3.2891	2.1265	4.3968		3.5640	2.4561	3.1011	5.3515	4.5765
H7	2.1037	2.6041	1.0878	2.7013	2.1320	3.5640		3.7003	2.3264	2.4783	3.0906
H8	3.3973	2.0883	3.9660	1.0831	5.1732	2.4561	3.7003		1.8523	5.8586	5.6790
H9	2.7747	2.1258	2.6982	1.0839	3.7568	3.1011	2.3264	1.8523		4.2602	4.4302
H10	3.3621	4.4657	2.0948	4.7854	1.0830	5.3515	2.4783	5.8586	4.2602		1.8637
H11	2.6264	3.9193	2.1007	4.6236	1.0836	4.5765	3.0906	5.6790	4.4302	1.8637

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	127.345	O1	C2	H6	109.500
O1	C3	C5	121.344	O1	C3	H7	114.915
C2	O1	C3	118.448	C2	C4	H8	119.446
C2	C4	H9	123.058	C3	C5	H10	120.393
C3	C5	H11	120.915	C4	C2	H6	123.154
C5	C3	H7	123.666	H8	C4	H9	117.470
H10	C5	H11	118.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.525
2	C	0.061
3	C	0.077
4	C	-0.493
5	C	-0.480
6	H	0.242
7	H	0.228
8	H	0.220
9	H	0.220
10	H	0.218
11	H	0.231

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

	x	y	z	Total
	0.381	0.907	0.293	1.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.082	-1.835	0.686
y	-1.835	-29.176	0.994
z	0.686	0.994	-32.457

Traceless
	x	y	z
x	4.734	-1.835	0.686
y	-1.835	0.093	0.994
z	0.686	0.994	-4.828

Polar
3z²-r²	-9.655
x²-y²	3.094
xy	-1.835
xz	0.686
yz	0.994

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

	x	y	z
x	10.167	0.328	0.671
y	0.328	5.755	0.326
z	0.671	0.326	2.798

<r²> (average value of r²) Å²

<r²>	133.133
(<r²>)^1/2	11.538

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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