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 B3LYP/CEP-121G*

	hartrees
Energy at 0K	-42.133277
Energy at 298.15K	-42.138958
Nuclear repulsion energy	85.578640

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3150	15.53
2	A₁	3154	3057	2.64
3	A₁	3135	3040	40.07
4	A₁	1710	1657	4.06
5	A₁	1430	1387	0.18
6	A₁	1347	1306	5.47
7	A₁	1197	1160	18.75
8	A₁	854	828	3.25
9	A₁	512	497	0.23
10	A₁	227	220	0.00
11	A₂	944	915	0.00
12	A₂	821	796	0.00
13	A₂	706	684	0.00
14	A₂	109	106	0.00
15	B₁	960	930	68.26
16	B₁	827	802	124.02
17	B₁	676	655	10.27
18	B₁	83	80	1.47
19	B₂	3249	3150	4.31
20	B₂	3153	3056	0.59
21	B₂	3127	3031	5.43
22	B₂	1660	1609	457.72
23	B₂	1417	1373	76.24
24	B₂	1320	1280	24.50
25	B₂	1203	1166	475.90
26	B₂	1024	993	7.76
27	B₂	482	468	8.70

Unscaled Zero Point Vibrational Energy (zpe) 19288.0 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 18697.8 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 B3LYP/CEP-121G*

A	B	C
1.15436	0.08220	0.07674

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.340
C2	1.182	-0.372
C3	-1.182	-0.372
C4	2.375	0.240
C5	-2.375	0.240
H6	1.070	-1.458
H7	-1.070	-1.458
H8	3.281	-0.358
H9	2.458	1.324
H10	-3.281	-0.358
H11	-2.458	1.324

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3803	1.3803	2.3767	2.3767	2.0929	2.0929	3.3548	2.6477	3.3548	2.6477
C2	1.3803		2.3648	1.3398	3.6091	1.0924	2.5005	2.0990	2.1220	4.4638	4.0162
C3	1.3803	2.3648		3.6091	1.3398	2.5005	1.0924	4.4638	4.0162	2.0990	2.1220
C4	2.3767	1.3398	3.6091		4.7492	2.1415	3.8401	1.0859	1.0874	5.6874	4.9530
C5	2.3767	3.6091	1.3398	4.7492		3.8401	2.1415	5.6874	4.9530	1.0859	1.0874
H6	2.0929	1.0924	2.5005	2.1415	3.8401		2.1394	2.4703	3.1094	4.4880	4.4930
H7	2.0929	2.5005	1.0924	3.8401	2.1415	2.1394		4.4880	4.4930	2.4703	3.1094
H8	3.3548	2.0990	4.4638	1.0859	5.6874	2.4703	4.4880		1.8723	6.5627	5.9809
H9	2.6477	2.1220	4.0162	1.0874	4.9530	3.1094	4.4930	1.8723		5.9809	4.9166
H10	3.3548	4.4638	2.0990	5.6874	1.0859	4.4880	2.4703	6.5627	5.9809		1.8723
H11	2.6477	4.0162	2.1220	4.9530	1.0874	4.4930	3.1094	5.9809	4.9166	1.8723

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	121.786	O1	C2	H6	115.142
O1	C3	C5	121.786	O1	C3	H7	115.142
C2	O1	C3	117.872	C2	C4	H8	119.467
C2	C4	H9	121.566	C3	C5	H10	119.467
C3	C5	H11	121.566	C4	C2	H6	123.072
C5	C3	H7	123.072	H8	C4	H9	118.968
H10	C5	H11	118.968

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.156
2	C	0.104
3	C	0.104
4	C	-0.508
5	C	-0.508
6	H	0.143
7	H	0.143
8	H	0.165
9	H	0.174
10	H	0.165
11	H	0.174

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	-1.411	1.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.473	0.000	0.000
y	0.000	-27.466	0.000
z	0.000	0.000	-27.498

Traceless
	x	y	z
x	-6.991	0.000	0.000
y	0.000	3.520	0.000
z	0.000	0.000	3.472

Polar
3z²-r²	6.944
x²-y²	-7.007
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	4.090	0.000	0.000
y	0.000	13.416	0.000
z	0.000	0.000	6.755

<r²> (average value of r²) Å²

<r²>	121.098
(<r²>)^1/2	11.004

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-42.133174
Energy at 298.15K	-42.139132
HF Energy	-42.133174
Nuclear repulsion energy	86.912836

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3146	14.90
2	A	3244	3145	11.98
3	A	3189	3092	13.90
4	A	3155	3059	9.10
5	A	3151	3055	0.51
6	A	3140	3044	8.54
7	A	1681	1630	92.42
8	A	1660	1609	191.48
9	A	1435	1391	1.13
10	A	1414	1370	23.54
11	A	1354	1313	67.55
12	A	1315	1275	5.01
13	A	1227	1189	304.55
14	A	1128	1094	15.55
15	A	1003	972	45.32
16	A	982	952	8.79
17	A	970	940	50.96
18	A	867	840	21.05
19	A	849	823	54.01
20	A	832	807	60.79
21	A	723	701	7.46
22	A	708	687	2.70
23	A	579	562	2.56
24	A	448	434	3.05
25	A	276	268	1.31
26	A	201	195	9.12
27	A	88	86	0.34

Unscaled Zero Point Vibrational Energy (zpe) 19432.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 18837.8 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 B3LYP/CEP-121G*

A	B	C
0.52652	0.10405	0.09052

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.803	0.049
C2	1.299	-0.496	0.004
C3	-0.941	0.223	0.311
C4	1.856	0.717	-0.151
C5	-2.177	0.220	-0.204
H6	1.886	-1.408	0.096
H7	-0.573	0.980	1.005
H8	2.940	0.795	-0.160
H9	1.279	1.627	-0.290
H10	-2.882	0.994	0.086
H11	-2.502	-0.552	-0.897

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3810	1.3859	2.4431	2.3771	2.0259	2.0906	3.3931	2.7886	3.3574	2.6438
C2	1.3810		2.3728	1.3435	3.5557	1.0884	2.5863	2.0939	2.1436	4.4399	3.9074
C3	1.3859	2.3728		2.8776	1.3391	3.2711	1.0913	3.9508	2.6949	2.1008	2.1208
C4	2.4431	1.3435	2.8776		4.0642	2.1392	2.7036	1.0864	1.0867	4.7522	4.6003
C5	2.3771	3.5557	1.3391	4.0642		4.3879	2.1476	5.1494	3.7329	1.0865	1.0876
H6	2.0259	1.0884	3.2711	2.1392	4.3879		3.5469	2.4551	3.1192	5.3394	4.5803
H7	2.0906	2.5863	1.0913	2.7036	2.1476	3.5469		3.7060	2.3516	2.4849	3.1126
H8	3.3931	2.0939	3.9508	1.0864	5.1494	2.4551	3.7060		1.8619	5.8304	5.6545
H9	2.7886	2.1436	2.6949	1.0867	3.7329	3.1192	2.3516	1.8619		4.2259	4.4065
H10	3.3574	4.4399	2.1008	4.7522	1.0865	5.3394	2.4849	5.8304	4.2259		1.8717
H11	2.6438	3.9074	2.1208	4.6003	1.0876	4.5803	3.1126	5.6545	4.4065	1.8717

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	127.449	O1	C2	H6	109.684
O1	C3	C5	121.451	O1	C3	H7	114.597
C2	O1	C3	118.090	C2	C4	H8	118.635
C2	C4	H9	123.436	C3	C5	H10	119.650
C3	C5	H11	121.497	C4	C2	H6	122.857
C5	C3	H7	123.853	H8	C4	H9	117.915
H10	C5	H11	118.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.167
2	C	0.057
3	C	-0.002
4	C	-0.490
5	C	-0.436
6	H	0.172
7	H	0.169
8	H	0.169
9	H	0.189
10	H	0.165
11	H	0.174

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

	x	y	z	Total
	0.344	0.711	0.282	0.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.035	-1.810	0.569
y	-1.810	-29.637	1.105
z	0.569	1.105	-32.824

Traceless
	x	y	z
x	4.195	-1.810	0.569
y	-1.810	0.293	1.105
z	0.569	1.105	-4.488

Polar
3z²-r²	-8.976
x²-y²	2.602
xy	-1.810
xz	0.569
yz	1.105

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

	x	y	z
x	11.255	0.473	0.585
y	0.473	6.993	0.155
z	0.585	0.155	4.817

<r²> (average value of r²) Å²

<r²>	107.832
(<r²>)^1/2	10.384

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

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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