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 B3LYP/3-21G

	hartrees
Energy at 0K	-229.929269
Energy at 298.15K	-229.935049
Nuclear repulsion energy	157.148268

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3169	5.94
2	A₁	3197	3085	0.87
3	A₁	3157	3047	27.06
4	A₁	1749	1688	6.29
5	A₁	1486	1433	1.15
6	A₁	1380	1332	2.00
7	A₁	1180	1139	15.95
8	A₁	843	814	1.96
9	A₁	511	493	0.47
10	A₁	221	213	0.06
11	A₂	999	964	0.00
12	A₂	903	871	0.00
13	A₂	721	696	0.00
14	A₂	116	112	0.00
15	B₁	1006	971	45.99
16	B₁	907	875	154.51
17	B₁	689	665	3.05
18	B₁	86	83	2.81
19	B₂	3284	3169	1.86
20	B₂	3197	3084	1.00
21	B₂	3152	3041	5.31
22	B₂	1692	1633	360.49
23	B₂	1468	1416	47.08
24	B₂	1355	1307	0.65
25	B₂	1188	1146	410.94
26	B₂	1053	1016	36.06
27	B₂	477	460	7.97

Unscaled Zero Point Vibrational Energy (zpe) 19650.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18960.3 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 B3LYP/3-21G

A	B	C
1.14943	0.08167	0.07625

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.334
C2	1.202	-0.381
C3	-1.202	-0.381
C4	2.376	0.238
C5	-2.376	0.238
H6	1.100	-1.464
H7	-1.100	-1.464
H8	3.296	-0.330
H9	2.433	1.319
H10	-3.296	-0.330
H11	-2.433	1.319

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3981	1.3981	2.3780	2.3780	2.1078	2.1078	3.3623	2.6250	3.3623	2.6250
C2	1.3981		2.4031	1.3278	3.6308	1.0877	2.5437	2.0951	2.0994	4.4979	4.0126
C3	1.3981	2.4031		3.6308	1.3278	2.5437	1.0877	4.4979	4.0126	2.0951	2.0994
C4	2.3780	1.3278	3.6308		4.7521	2.1275	3.8706	1.0815	1.0824	5.7005	4.9291
C5	2.3780	3.6308	1.3278	4.7521		3.8706	2.1275	5.7005	4.9291	1.0815	1.0824
H6	2.1078	1.0877	2.5437	2.1275	3.8706		2.2003	2.4713	3.0860	4.5400	4.4978
H7	2.1078	2.5437	1.0877	3.8706	2.1275	2.2003		4.5400	4.4978	2.4713	3.0860
H8	3.3623	2.0951	4.4979	1.0815	5.7005	2.4713	4.5400		1.8615	6.5921	5.9618
H9	2.6250	2.0994	4.0126	1.0824	4.9291	3.0860	4.4978	1.8615		5.9618	4.8661
H10	3.3623	4.4979	2.0951	5.7005	1.0815	4.5400	2.4713	6.5921	5.9618		1.8615
H11	2.6250	4.0126	2.0994	4.9291	1.0824	4.4978	3.0860	5.9618	4.8661	1.8615

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	121.441	O1	C2	H6	115.404
O1	C3	C5	121.441	O1	C3	H7	115.404
C2	O1	C3	118.493	C2	C4	H8	120.478
C2	C4	H9	120.824	C3	C5	H10	120.478
C3	C5	H11	120.824	C4	C2	H6	123.155
C5	C3	H7	123.155	H8	C4	H9	118.697
H10	C5	H11	118.697

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.526	-0.182
2	C	0.116	0.117
3	C	0.116	0.117
4	C	-0.445	-0.581
5	C	-0.445	-0.581
6	H	0.194	0.113
7	H	0.194	0.113
8	H	0.192	0.216
9	H	0.206	0.225
10	H	0.192	0.216
11	H	0.206	0.225

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	-1.470	1.470
CHELPG
AIM
ESP	0.000	0.000	-1.468	1.468

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.731	0.000	0.000
y	0.000	-26.576	0.000
z	0.000	0.000	-27.485

Traceless
	x	y	z
x	-6.700	0.000	0.000
y	0.000	4.032	0.000
z	0.000	0.000	2.669

Polar
3z²-r²	5.337
x²-y²	-7.155
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	1.893	0.000	0.000
y	0.000	12.251	0.000
z	0.000	0.000	5.810

<r²> (average value of r²) Å²

<r²>	150.638
(<r²>)^1/2	12.273

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-229.931344
Energy at 298.15K	-229.937379
HF Energy	-229.931344
Nuclear repulsion energy	159.559542

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3165	4.83
2	A	3275	3160	9.21
3	A	3222	3109	8.00
4	A	3194	3082	1.33
5	A	3191	3079	2.53
6	A	3170	3059	8.84
7	A	1719	1659	82.36
8	A	1693	1633	140.58
9	A	1491	1439	6.43
10	A	1473	1421	15.37
11	A	1388	1339	16.62
12	A	1358	1310	2.92
13	A	1226	1183	267.77
14	A	1139	1099	12.66
15	A	1024	988	71.06
16	A	1018	983	9.41
17	A	1010	975	35.88
18	A	923	891	72.94
19	A	910	878	82.81
20	A	845	815	8.99
21	A	740	714	3.23
22	A	718	693	1.80
23	A	597	576	3.38
24	A	444	429	2.49
25	A	268	259	2.13
26	A	199	192	9.84
27	A	88	85	0.29

Unscaled Zero Point Vibrational Energy (zpe) 19801.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 19106.0 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 B3LYP/3-21G

A	B	C
0.54340	0.10196	0.08894

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.049	-0.790	0.048
C2	1.317	-0.495	0.011
C3	-0.961	0.249	0.289
C4	1.884	0.698	-0.147
C5	-2.198	0.204	-0.190
H6	1.885	-1.410	0.126
H7	-0.591	1.047	0.927
H8	2.963	0.781	-0.144
H9	1.315	1.605	-0.308
H10	-2.914	0.974	0.064
H11	-2.517	-0.608	-0.831

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3975	1.4039	2.4470	2.3797	2.0317	2.1072	3.4021	2.7799	3.3650	2.6261
C2	1.3975		2.4124	1.3305	3.5889	1.0827	2.6182	2.0884	2.1248	4.4790	3.9264
C3	1.4039	2.4124		2.9126	1.3270	3.2980	1.0864	3.9831	2.7161	2.0954	2.1000
C4	2.4470	1.3305	2.9126		4.1114	2.1255	2.7199	1.0821	1.0827	4.8105	4.6408
C5	2.3797	3.5889	1.3270	4.1114		4.4010	2.1311	5.1927	3.7842	1.0820	1.0826
H6	2.0317	1.0827	3.2980	2.1255	4.4010		3.5781	2.4565	3.0991	5.3586	4.5748
H7	2.1072	2.6182	1.0864	2.7199	2.1311	3.5781		3.7208	2.3388	2.4799	3.0887
H8	3.4021	2.0884	3.9831	1.0821	5.1927	2.4565	3.7208		1.8494	5.8837	5.6942
H9	2.7799	2.1248	2.7161	1.0827	3.7842	3.0991	2.3388	1.8494		4.2927	4.4565
H10	3.3650	4.4790	2.0954	4.8105	1.0820	5.3586	2.4799	5.8837	4.2927		1.8607
H11	2.6261	3.9264	2.1000	4.6408	1.0826	4.5748	3.0887	5.6942	4.4565	1.8607

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	127.508	O1	C2	H6	109.347
O1	C3	C5	121.218	O1	C3	H7	115.002
C2	O1	C3	118.889	C2	C4	H8	119.549
C2	C4	H9	123.070	C3	C5	H10	120.529
C3	C5	H11	120.926	C4	C2	H6	123.144
C5	C3	H7	123.709	H8	C4	H9	117.360
H10	C5	H11	118.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.520
2	C	0.083
3	C	0.097
4	C	-0.442
5	C	-0.429
6	H	0.216
7	H	0.203
8	H	0.195
9	H	0.196
10	H	0.193
11	H	0.206

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

	x	y	z	Total
	0.368	0.886	0.285	1.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.393	-1.772	0.627
y	-1.772	-29.335	0.936
z	0.627	0.936	-32.413

Traceless
	x	y	z
x	4.481	-1.772	0.627
y	-1.772	0.068	0.936
z	0.627	0.936	-4.549

Polar
3z²-r²	-9.098
x²-y²	2.942
xy	-1.772
xz	0.627
yz	0.936

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

	x	y	z
x	10.225	0.337	0.662
y	0.337	5.760	0.331
z	0.662	0.331	2.764

<r²> (average value of r²) Å²

<r²>	133.971
(<r²>)^1/2	11.575

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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