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 B1B95/cc-pVDZ

	hartrees
Energy at 0K	-231.104662
Energy at 298.15K	-231.110435
Nuclear repulsion energy	159.018818

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3177	3.15
2	A₁	3197	3073	1.59
3	A₁	3168	3045	23.90
4	A₁	1769	1700	4.15
5	A₁	1401	1347	0.95
6	A₁	1322	1270	4.88
7	A₁	1214	1167	21.32
8	A₁	864	831	2.37
9	A₁	517	497	0.45
10	A₁	223	214	0.02
11	A₂	967	929	0.00
12	A₂	846	814	0.00
13	A₂	718	690	0.00
14	A₂	125	120	0.00
15	B₁	977	939	35.69
16	B₁	850	817	94.34
17	B₁	689	662	5.55
18	B₁	88	85	1.22
19	B₂	3305	3177	0.80
20	B₂	3197	3073	0.99
21	B₂	3163	3041	6.00
22	B₂	1718	1652	481.91
23	B₂	1401	1347	88.53
24	B₂	1313	1262	12.77
25	B₂	1243	1195	413.20
26	B₂	1020	981	1.60
27	B₂	481	462	6.93

Unscaled Zero Point Vibrational Energy (zpe) 19540.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 18781.8 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 B1B95/cc-pVDZ

A	B	C
1.17105	0.08407	0.07844

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.333
C2	1.164	-0.369
C3	-1.164	-0.369
C4	2.350	0.232
C5	-2.350	0.232
H6	1.049	-1.458
H7	-1.049	-1.458
H8	3.255	-0.370
H9	2.432	1.318
H10	-3.255	-0.370
H11	-2.432	1.318

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3598	1.3598	2.3519	2.3519	2.0761	2.0761	3.3300	2.6241	3.3300	2.6241
C2	1.3598		2.3282	1.3294	3.5649	1.0949	2.4663	2.0907	2.1109	4.4189	3.9727
C3	1.3598	2.3282		3.5649	1.3294	2.4663	1.0949	4.4189	3.9727	2.0907	2.1109
C4	2.3519	1.3294	3.5649		4.6994	2.1329	3.7957	1.0872	1.0891	5.6368	4.9039
C5	2.3519	3.5649	1.3294	4.6994		3.7957	2.1329	5.6368	4.9039	1.0872	1.0891
H6	2.0761	1.0949	2.4663	2.1329	3.7957		2.0977	2.4596	3.1019	4.4390	4.4527
H7	2.0761	2.4663	1.0949	3.7957	2.1329	2.0977		4.4390	4.4527	2.4596	3.1019
H8	3.3300	2.0907	4.4189	1.0872	5.6368	2.4596	4.4390		1.8780	6.5096	5.9325
H9	2.6241	2.1109	3.9727	1.0891	4.9039	3.1019	4.4527	1.8780		5.9325	4.8648
H10	3.3300	4.4189	2.0907	5.6368	1.0872	4.4390	2.4596	6.5096	5.9325		1.8780
H11	2.6241	3.9727	2.1109	4.9039	1.0891	4.4527	3.1019	5.9325	4.8648	1.8780

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	121.980	O1	C2	H6	115.080
O1	C3	C5	121.980	O1	C3	H7	115.080
C2	O1	C3	117.756	C2	C4	H8	119.456
C2	C4	H9	121.253	C3	C5	H10	119.456
C3	C5	H11	121.253	C4	C2	H6	122.941
C5	C3	H7	122.941	H8	C4	H9	119.291
H10	C5	H11	119.291

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.199
2	C	0.064
3	C	0.064
4	C	-0.054
5	C	-0.054
6	H	0.016
7	H	0.016
8	H	0.036
9	H	0.038
10	H	0.036
11	H	0.038

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	-1.272	1.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.367	0.000	0.000
y	0.000	-27.758	0.000
z	0.000	0.000	-27.469

Traceless
	x	y	z
x	-5.753	0.000	0.000
y	0.000	2.660	0.000
z	0.000	0.000	3.093

Polar
3z²-r²	6.186
x²-y²	-5.609
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	3.179	0.000	0.000
y	0.000	12.716	0.000
z	0.000	0.000	6.507

<r²> (average value of r²) Å²

<r²>	147.356
(<r²>)^1/2	12.139

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-231.101817
Energy at 298.15K	-231.107909
HF Energy	-231.101817
Nuclear repulsion energy	161.819400

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	3183	2.40
2	A	3307	3179	4.38
3	A	3236	3111	8.88
4	A	3206	3082	1.81
5	A	3202	3078	3.62
6	A	3184	3061	7.81
7	A	1748	1681	98.29
8	A	1725	1658	202.38
9	A	1416	1361	1.34
10	A	1398	1344	37.12
11	A	1358	1305	77.22
12	A	1316	1265	7.65
13	A	1262	1213	261.11
14	A	1145	1101	16.75
15	A	1016	977	33.07
16	A	1009	970	1.95
17	A	992	953	27.44
18	A	892	857	21.05
19	A	875	841	34.10
20	A	852	819	51.74
21	A	737	709	4.65
22	A	722	694	1.66
23	A	587	564	2.27
24	A	451	433	2.43
25	A	298	286	1.39
26	A	213	204	8.46
27	A	96	93	0.23

Unscaled Zero Point Vibrational Energy (zpe) 19776.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19009.5 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/cc-pVDZ

A	B	C
0.54096	0.10677	0.09256

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.792	0.049
C2	1.280	-0.495	0.007
C3	-0.920	0.227	0.290
C4	1.833	0.707	-0.148
C5	-2.157	0.213	-0.189
H6	1.867	-1.407	0.105
H7	-0.531	1.012	0.945
H8	2.917	0.790	-0.150
H9	1.244	1.611	-0.294
H10	-2.851	1.002	0.089
H11	-2.497	-0.586	-0.846

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3592	1.3641	2.4113	2.3506	2.0104	2.0723	3.3645	2.7483	3.3303	2.6169
C2	1.3592		2.3324	1.3318	3.5149	1.0894	2.5362	2.0869	2.1269	4.3947	3.8726
C3	1.3641	2.3324		2.8283	1.3275	3.2361	1.0933	3.9027	2.6339	2.0909	2.1069
C4	2.4113	1.3318	2.8283		4.0210	2.1291	2.6226	1.0872	1.0883	4.6994	4.5721
C5	2.3506	3.5149	1.3275	4.0210		4.3485	2.1374	5.1072	3.6791	1.0870	1.0886
H6	2.0104	1.0894	3.2361	2.1291	4.3485		3.5090	2.4481	3.1068	5.2980	4.5410
H7	2.0723	2.5362	1.0933	2.6226	2.1374	3.5090		3.6250	2.2461	2.4726	3.1021
H8	3.3645	2.0869	3.9027	1.0872	5.1072	2.4481	3.6250		1.8685	5.7769	5.6288
H9	2.7483	2.1269	2.6339	1.0883	3.6791	3.1068	2.2461	1.8685		4.1580	4.3732
H10	3.3303	4.3947	2.0909	4.6994	1.0870	5.2980	2.4726	5.7769	4.1580		1.8769
H11	2.6169	3.8726	2.1069	4.5721	1.0886	4.5410	3.1021	5.6288	4.3732	1.8769

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	127.288	O1	C2	H6	109.885
O1	C3	C5	121.687	O1	C3	H7	114.526
C2	O1	C3	117.840	C2	C4	H8	118.904
C2	C4	H9	122.695	C3	C5	H10	119.660
C3	C5	H11	121.081	C4	C2	H6	122.821
C5	C3	H7	123.712	H8	C4	H9	118.388
H10	C5	H11	119.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.217
2	C	0.089
3	C	0.066
4	C	-0.101
5	C	-0.046
6	H	0.023
7	H	0.029
8	H	0.041
9	H	0.039
10	H	0.039
11	H	0.038

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

	x	y	z	Total
	0.337	0.591	0.263	0.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.186	-1.635	0.507
y	-1.635	-29.157	0.914
z	0.507	0.914	-32.127

Traceless
	x	y	z
x	3.457	-1.635	0.507
y	-1.635	0.499	0.914
z	0.507	0.914	-3.956

Polar
3z²-r²	-7.911
x²-y²	1.972
xy	-1.635
xz	0.507
yz	0.914

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

	x	y	z
x	10.642	0.368	0.589
y	0.368	6.528	0.254
z	0.589	0.254	3.964

<r²> (average value of r²) Å²

<r²>	129.856
(<r²>)^1/2	11.395

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

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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