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 HF/LANL2DZ

	hartrees
Energy at 0K	-229.696943
Energy at 298.15K	-229.702840
Nuclear repulsion energy	158.094833

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3476	3128	22.35
2	A₁	3386	3047	30.52
3	A₁	3357	3021	10.68
4	A₁	1874	1686	4.09
5	A₁	1576	1418	1.86
6	A₁	1480	1332	3.73
7	A₁	1281	1153	19.73
8	A₁	908	817	2.83
9	A₁	537	483	0.12
10	A₁	232	209	0.29
11	A₂	1093	984	0.00
12	A₂	1062	956	0.00
13	A₂	771	693	0.00
14	A₂	65	59	0.00
15	B₁	1103	992	9.68
16	B₁	1066	960	260.09
17	B₁	763	687	5.90
18	B₁	65	59	6.78
19	B₂	3476	3128	11.25
20	B₂	3379	3040	7.29
21	B₂	3355	3019	1.21
22	B₂	1827	1644	511.04
23	B₂	1563	1407	60.91
24	B₂	1452	1307	5.05
25	B₂	1290	1160	559.92
26	B₂	1132	1019	32.06
27	B₂	514	463	6.30

Unscaled Zero Point Vibrational Energy (zpe) 21040.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 18934.7 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 HF/LANL2DZ

A	B	C
1.16144	0.08235	0.07690

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.299
C2	1.202	-0.384
C3	-1.202	-0.384
C4	2.363	0.256
C5	-2.363	0.256
H6	1.123	-1.456
H7	-1.123	-1.456
H8	3.281	-0.298
H9	2.412	1.326
H10	-3.281	-0.298
H11	-2.412	1.326

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3822	1.3822	2.3639	2.3639	2.0835	2.0835	3.3347	2.6215	3.3347	2.6215
C2	1.3822		2.4039	1.3257	3.6223	1.0754	2.5605	2.0807	2.0946	4.4836	3.9979
C3	1.3822	2.4039		3.6223	1.3257	2.5605	1.0754	4.4836	3.9979	2.0807	2.0946
C4	2.3639	1.3257	3.6223		4.7270	2.1138	3.8840	1.0715	1.0720	5.6714	4.8939
C5	2.3639	3.6223	1.3257	4.7270		3.8840	2.1138	5.6714	4.8939	1.0715	1.0720
H6	2.0835	1.0754	2.5605	2.1138	3.8840		2.2461	2.4489	3.0664	4.5536	4.4985
H7	2.0835	2.5605	1.0754	3.8840	2.1138	2.2461		4.5536	4.4985	2.4489	3.0664
H8	3.3347	2.0807	4.4836	1.0715	5.6714	2.4489	4.5536		1.8423	6.5617	5.9199
H9	2.6215	2.0946	3.9979	1.0720	4.8939	3.0664	4.4985	1.8423		5.9199	4.8236
H10	3.3347	4.4836	2.0807	5.6714	1.0715	4.5536	2.4489	6.5617	5.9199		1.8423
H11	2.6215	3.9979	2.0946	4.8939	1.0720	4.4985	3.0664	5.9199	4.8236	1.8423

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	121.594	O1	C2	H6	115.379
O1	C3	C5	121.594	O1	C3	H7	115.379
C2	O1	C3	120.826	C2	C4	H8	120.073
C2	C4	H9	121.401	C3	C5	H10	120.073
C3	C5	H11	121.401	C4	C2	H6	123.026
C5	C3	H7	123.026	H8	C4	H9	118.525
H10	C5	H11	118.525

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.489
2	C	0.188
3	C	0.188
4	C	-0.526
5	C	-0.526
6	H	0.183
7	H	0.183
8	H	0.193
9	H	0.207
10	H	0.193
11	H	0.207

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	-2.006	2.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.229	0.000	0.000
y	0.000	-26.658	0.000
z	0.000	0.000	-27.761

Traceless
	x	y	z
x	-8.020	0.000	0.000
y	0.000	4.837	0.000
z	0.000	0.000	3.183

Polar
3z²-r²	6.366
x²-y²	-8.572
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	2.697	0.000	0.000
y	0.000	11.686	0.000
z	0.000	0.000	5.777

<r²> (average value of r²) Å²

<r²>	149.916
(<r²>)^1/2	12.244

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-229.697860
Energy at 298.15K	-229.704095
HF Energy	-229.697860
Nuclear repulsion energy	160.461934

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3475	3127	47.24
2	A	3474	3127	8.27
3	A	3449	3104	3.71
4	A	3396	3056	14.07
5	A	3365	3028	1.10
6	A	3359	3022	1.85
7	A	1846	1661	135.11
8	A	1813	1631	210.06
9	A	1578	1420	5.35
10	A	1562	1406	22.96
11	A	1479	1331	49.80
12	A	1450	1305	7.91
13	A	1336	1202	362.22
14	A	1223	1101	15.97
15	A	1123	1011	10.00
16	A	1115	1003	4.40
17	A	1100	990	78.91
18	A	1081	973	98.48
19	A	1053	948	136.65
20	A	912	821	18.37
21	A	799	719	9.52
22	A	774	697	1.30
23	A	628	565	2.99
24	A	477	430	5.75
25	A	276	249	2.97
26	A	186	167	15.63
27	A	84	75	0.94

Unscaled Zero Point Vibrational Energy (zpe) 21205.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 19083.2 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 HF/LANL2DZ

A	B	C
0.54679	0.10239	0.09008

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.042	-0.766	0.075
C2	1.309	-0.496	-0.002
C3	-0.973	0.233	0.322
C4	1.880	0.696	-0.153
C5	-2.180	0.200	-0.224
H6	1.865	-1.408	0.063
H7	-0.654	0.987	1.017
H8	2.948	0.763	-0.197
H9	1.326	1.609	-0.251
H10	-2.906	0.948	0.028
H11	-2.461	-0.572	-0.913

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3798	1.3878	2.4259	2.3652	2.0118	2.0823	3.3695	2.7600	3.3377	2.6198
C2	1.3798		2.4172	1.3309	3.5648	1.0694	2.6627	2.0764	2.1199	4.4553	3.8789
C3	1.3878	2.4172		2.9287	1.3256	3.2879	1.0740	3.9903	2.7391	2.0818	2.0947
C4	2.4259	1.3309	2.9287		4.0910	2.1150	2.8058	1.0711	1.0722	4.7959	4.5856
C5	2.3652	3.5648	1.3256	4.0910		4.3621	2.1190	5.1591	3.7783	1.0718	1.0721
H6	2.0118	1.0694	3.2879	2.1150	4.3621		3.6036	2.4401	3.0803	5.3204	4.5123
H7	2.0823	2.6627	1.0740	2.8058	2.1190	3.6036		3.8075	2.4315	2.4603	3.0695
H8	3.3695	2.0764	3.9903	1.0711	5.1591	2.4401	3.8075		1.8303	5.8612	5.6168
H9	2.7600	2.1199	2.7391	1.0722	3.7783	3.0803	2.4315	1.8303		4.2920	4.4193
H10	3.3377	4.4553	2.0818	4.7959	1.0718	5.3204	2.4603	5.8612	4.2920		1.8417
H11	2.6198	3.8789	2.0947	4.5856	1.0721	4.5123	3.0695	5.6168	4.4193	1.8417

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	126.991	O1	C2	H6	109.809
O1	C3	C5	121.297	O1	C3	H7	114.931
C2	O1	C3	121.709	C2	C4	H8	119.251
C2	C4	H9	123.448	C3	C5	H10	120.173
C3	C5	H11	121.403	C4	C2	H6	123.194
C5	C3	H7	123.697	H8	C4	H9	117.293
H10	C5	H11	118.420

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.497
2	C	0.139
3	C	0.123
4	C	-0.512
5	C	-0.473
6	H	0.208
7	H	0.205
8	H	0.199
9	H	0.205
10	H	0.194
11	H	0.208

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

	x	y	z	Total
	0.442	1.265	0.311	1.376
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.589	-2.298	0.658
y	-2.298	-30.566	1.368
z	0.658	1.368	-33.362

Traceless
	x	y	z
x	5.375	-2.298	0.658
y	-2.298	-0.591	1.368
z	0.658	1.368	-4.784

Polar
3z²-r²	-9.568
x²-y²	3.977
xy	-2.298
xz	0.658
yz	1.368

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

	x	y	z
x	9.498	0.726	0.834
y	0.726	6.088	0.158
z	0.834	0.158	3.581

<r²> (average value of r²) Å²

<r²>	133.475
(<r²>)^1/2	11.553

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

using model chemistry: HF/LANL2DZ

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

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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