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 B1B95/6-311G**

	hartrees
Energy at 0K	-231.149492
Energy at 298.15K	-231.155268
Nuclear repulsion energy	159.459253

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3153	5.95
2	A₁	3187	3060	1.17
3	A₁	3159	3033	27.90
4	A₁	1757	1687	4.44
5	A₁	1424	1367	0.71
6	A₁	1348	1294	5.79
7	A₁	1216	1168	20.92
8	A₁	866	831	2.54
9	A₁	521	500	0.34
10	A₁	228	219	0.00
11	A₂	967	929	0.00
12	A₂	854	820	0.00
13	A₂	718	689	0.00
14	A₂	114	110	0.00
15	B₁	980	941	46.40
16	B₁	858	824	116.47
17	B₁	691	663	8.58
18	B₁	86	82	1.67
19	B₂	3284	3153	1.62
20	B₂	3187	3060	0.37
21	B₂	3153	3027	5.92
22	B₂	1707	1639	477.39
23	B₂	1416	1360	66.46
24	B₂	1328	1275	19.44
25	B₂	1237	1187	451.76
26	B₂	1028	987	2.72
27	B₂	484	465	7.17

Unscaled Zero Point Vibrational Energy (zpe) 19540.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18760.9 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 B1B95/6-311G**

A	B	C
1.18143	0.08436	0.07874

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.329
C2	1.166	-0.370
C3	-1.166	-0.370
C4	2.344	0.233
C5	-2.344	0.233
H6	1.055	-1.451
H7	-1.055	-1.451
H8	3.247	-0.359
H9	2.423	1.311
H10	-3.247	-0.359
H11	-2.423	1.311

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3591	1.3591	2.3462	2.3462	2.0690	2.0690	3.3188	2.6147	3.3188	2.6147
C2	1.3591		2.3312	1.3237	3.5612	1.0867	2.4695	2.0811	2.0992	4.4123	3.9630
C3	1.3591	2.3312		3.5612	1.3237	2.4695	1.0867	4.4123	3.9630	2.0811	2.0992
C4	2.3462	1.3237	3.5612		4.6884	2.1208	3.7930	1.0793	1.0809	5.6221	4.8879
C5	2.3462	3.5612	1.3237	4.6884		3.7930	2.1208	5.6221	4.8879	1.0793	1.0809
H6	2.0690	1.0867	2.4695	2.1208	3.7930		2.1094	2.4487	3.0823	4.4377	4.4411
H7	2.0690	2.4695	1.0867	3.7930	2.1208	2.1094		4.4377	4.4411	2.4487	3.0823
H8	3.3188	2.0811	4.4123	1.0793	5.6221	2.4487	4.4377		1.8620	6.4933	5.9109
H9	2.6147	2.0992	3.9630	1.0809	4.8879	3.0823	4.4411	1.8620		5.9109	4.8467
H10	3.3188	4.4123	2.0811	5.6221	1.0793	4.4377	2.4487	6.4933	5.9109		1.8620
H11	2.6147	3.9630	2.0992	4.8879	1.0809	4.4411	3.0823	5.9109	4.8467	1.8620

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	121.971	O1	C2	H6	115.090
O1	C3	C5	121.971	O1	C3	H7	115.090
C2	O1	C3	118.104	C2	C4	H8	119.650
C2	C4	H9	121.280	C3	C5	H10	119.650
C3	C5	H11	121.280	C4	C2	H6	122.939
C5	C3	H7	122.939	H8	C4	H9	119.069
H10	C5	H11	119.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.264
2	C	0.063
3	C	0.063
4	C	-0.296
5	C	-0.296
6	H	0.106
7	H	0.106
8	H	0.126
9	H	0.133
10	H	0.126
11	H	0.133

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	-1.350	1.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.777	0.000	0.000
y	0.000	-27.497	0.000
z	0.000	0.000	-27.466

Traceless
	x	y	z
x	-6.295	0.000	0.000
y	0.000	3.124	0.000
z	0.000	0.000	3.171

Polar
3z²-r²	6.341
x²-y²	-6.279
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	3.702	0.000	0.000
y	0.000	12.711	0.000
z	0.000	0.000	6.495

<r²> (average value of r²) Å²

<r²>	146.837
(<r²>)^1/2	12.118

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-231.146536
Energy at 298.15K	-231.152646
HF Energy	-231.146536
Nuclear repulsion energy	162.348529

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3160	4.54
2	A	3288	3156	7.11
3	A	3227	3098	9.70
4	A	3195	3068	2.19
5	A	3192	3065	2.44
6	A	3172	3046	9.09
7	A	1737	1668	96.36
8	A	1713	1645	199.14
9	A	1436	1379	1.29
10	A	1417	1361	22.39
11	A	1368	1313	75.81
12	A	1328	1275	6.08
13	A	1260	1210	286.02
14	A	1148	1103	17.61
15	A	1020	979	36.24
16	A	1010	970	2.90
17	A	997	957	35.91
18	A	894	858	37.62
19	A	884	848	32.68
20	A	868	833	61.37
21	A	742	712	6.65
22	A	728	699	2.45
23	A	590	567	2.42
24	A	455	437	2.97
25	A	293	281	1.57
26	A	214	205	9.06
27	A	96	92	0.32

Unscaled Zero Point Vibrational Energy (zpe) 19779.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18990.6 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 B1B95/6-311G**

A	B	C
0.54119	0.10750	0.09328

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.043	-0.792	0.049
C2	1.280	-0.492	0.005
C3	-0.921	0.221	0.299
C4	1.823	0.708	-0.148
C5	-2.147	0.215	-0.194
H6	1.868	-1.395	0.099
H7	-0.544	0.987	0.969
H8	2.898	0.800	-0.155
H9	1.235	1.603	-0.290
H10	-2.843	0.991	0.086
H11	-2.475	-0.566	-0.865

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3578	1.3632	2.4026	2.3448	2.0045	2.0642	3.3507	2.7361	3.3190	2.6079
C2	1.3578		2.3321	1.3260	3.5049	1.0814	2.5384	2.0765	2.1163	4.3820	3.8556
C3	1.3632	2.3321		2.8221	1.3216	3.2290	1.0852	3.8888	2.6276	2.0813	2.0954
C4	2.4026	1.3260	2.8221		4.0007	2.1180	2.6317	1.0790	1.0803	4.6798	4.5402
C5	2.3448	3.5049	1.3216	4.0007		4.3353	2.1258	5.0790	3.6571	1.0791	1.0805
H6	2.0045	1.0814	3.2290	2.1180	4.3353		3.4993	2.4378	3.0887	5.2800	4.5254
H7	2.0642	2.5384	1.0852	2.6317	2.1258	3.4993		3.6254	2.2649	2.4626	3.0831
H8	3.3507	2.0765	3.8888	1.0790	5.0790	2.4378	3.6254		1.8519	5.7487	5.5896
H9	2.7361	2.1163	2.6276	1.0803	3.6571	3.0887	2.2649	1.8519		4.1403	4.3361
H10	3.3190	4.3820	2.0813	4.6798	1.0791	5.2800	2.4626	5.7487	4.1403		1.8607
H11	2.6079	3.8556	2.0954	4.5402	1.0805	4.5254	3.0831	5.5896	4.3361	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	127.066	O1	C2	H6	110.016
O1	C3	C5	121.688	O1	C3	H7	114.459
C2	O1	C3	117.975	C2	C4	H8	119.042
C2	C4	H9	122.838	C3	C5	H10	119.867
C3	C5	H11	121.131	C4	C2	H6	122.912
C5	C3	H7	123.773	H8	C4	H9	118.104
H10	C5	H11	118.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.275
2	C	0.069
3	C	0.036
4	C	-0.337
5	C	-0.281
6	H	0.127
7	H	0.131
8	H	0.131
9	H	0.136
10	H	0.128
11	H	0.134

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

	x	y	z	Total
	0.347	0.668	0.267	0.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.006	-1.757	0.528
y	-1.757	-29.357	1.000
z	0.528	1.000	-32.359

Traceless
	x	y	z
x	3.852	-1.757	0.528
y	-1.757	0.325	1.000
z	0.528	1.000	-4.177

Polar
3z²-r²	-8.355
x²-y²	2.351
xy	-1.757
xz	0.528
yz	1.000

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

	x	y	z
x	10.610	0.429	0.559
y	0.429	6.607	0.184
z	0.559	0.184	4.403

<r²> (average value of r²) Å²

<r²>	129.121
(<r²>)^1/2	11.363

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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