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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-231.154655
Energy at 298.15K	-231.160478
Nuclear repulsion energy	159.566882

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3306	3157	3.49
2	A₁	3209	3064	0.79
3	A₁	3177	3033	24.34
4	A₁	1773	1692	4.89
5	A₁	1439	1373	0.27
6	A₁	1365	1303	6.33
7	A₁	1227	1172	17.92
8	A₁	874	834	2.26
9	A₁	529	505	0.50
10	A₁	233	222	0.01
11	A₂	986	941	0.00
12	A₂	865	825	0.00
13	A₂	730	697	0.00
14	A₂	119	114	0.00
15	B₁	996	950	32.23
16	B₁	867	828	97.40
17	B₁	702	671	5.87
18	B₁	88	84	1.15
19	B₂	3307	3157	0.84
20	B₂	3209	3063	1.04
21	B₂	3171	3028	5.83
22	B₂	1722	1644	457.21
23	B₂	1431	1366	70.20
24	B₂	1340	1279	16.06
25	B₂	1253	1196	393.58
26	B₂	1036	989	2.51
27	B₂	487	465	6.85

Unscaled Zero Point Vibrational Energy (zpe) 19718.9 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 18825.6 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 mPW1PW91/6-31G(2df,p)

A	B	C
1.18716	0.08443	0.07883

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.330
C2	1.162	-0.367
C3	-1.162	-0.367
C4	2.344	0.231
C5	-2.344	0.231
H6	1.049	-1.449
H7	-1.049	-1.449
H8	3.244	-0.366
H9	2.434	1.309
H10	-3.244	-0.366
H11	-2.434	1.309

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3555	1.3555	2.3460	2.3460	2.0657	2.0657	3.3182	2.6230	3.3182	2.6230
C2	1.3555		2.3248	1.3243	3.5569	1.0879	2.4623	2.0819	2.1036	4.4067	3.9674
C3	1.3555	2.3248		3.5569	1.3243	2.4623	1.0879	4.4067	3.9674	2.0819	2.1036
C4	2.3460	1.3243	3.5569		4.6878	2.1208	3.7865	1.0803	1.0819	5.6200	4.8976
C5	2.3460	3.5569	1.3243	4.6878		3.7865	2.1208	5.6200	4.8976	1.0803	1.0819
H6	2.0657	1.0879	2.4623	2.1208	3.7865		2.0989	2.4476	3.0859	4.4283	4.4428
H7	2.0657	2.4623	1.0879	3.7865	2.1208	2.0989		4.4283	4.4428	2.4476	3.0859
H8	3.3182	2.0819	4.4067	1.0803	5.6200	2.4476	4.4283		1.8610	6.4887	5.9198
H9	2.6230	2.1036	3.9674	1.0819	4.8976	3.0859	4.4428	1.8610		5.9198	4.8671
H10	3.3182	4.4067	2.0819	5.6200	1.0803	4.4283	2.4476	6.4887	5.9198		1.8610
H11	2.6230	3.9674	2.1036	4.8976	1.0819	4.4428	3.0859	5.9198	4.8671	1.8610

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	122.198	O1	C2	H6	114.998
O1	C3	C5	122.198	O1	C3	H7	114.998
C2	O1	C3	118.086	C2	C4	H8	119.613
C2	C4	H9	121.596	C3	C5	H10	119.613
C3	C5	H11	121.596	C4	C2	H6	122.804
C5	C3	H7	122.804	H8	C4	H9	118.791
H10	C5	H11	118.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.207
2	C	0.132
3	C	0.132
4	C	-0.461
5	C	-0.461
6	H	0.133
7	H	0.133
8	H	0.150
9	H	0.150
10	H	0.150
11	H	0.150

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	-1.227	1.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.942	0.000	0.000
y	0.000	-27.315	0.000
z	0.000	0.000	-26.984

Traceless
	x	y	z
x	-5.792	0.000	0.000
y	0.000	2.648	0.000
z	0.000	0.000	3.144

Polar
3z²-r²	6.288
x²-y²	-5.626
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	3.460	0.000	0.000
y	0.000	12.363	0.000
z	0.000	0.000	6.370

<r²> (average value of r²) Å²

<r²>	146.427
(<r²>)^1/2	12.101

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-231.154424
Energy at 298.15K	-231.160521
HF Energy	-231.154424
Nuclear repulsion energy	162.150948

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3152	2.92
2	A	3299	3150	4.91
3	A	3228	3081	8.22
4	A	3206	3061	1.49
5	A	3204	3059	3.99
6	A	3184	3040	8.48
7	A	1742	1663	94.48
8	A	1719	1641	189.07
9	A	1443	1377	1.43
10	A	1425	1361	27.23
11	A	1377	1314	69.36
12	A	1333	1273	4.67
13	A	1266	1209	254.53
14	A	1151	1099	14.27
15	A	1026	980	32.28
16	A	1018	972	1.57
17	A	1006	960	28.06
18	A	896	856	30.96
19	A	885	845	25.04
20	A	865	826	49.37
21	A	747	713	5.06
22	A	732	699	1.96
23	A	594	567	2.55
24	A	454	433	2.26
25	A	284	271	1.43
26	A	212	202	8.45
27	A	97	93	0.27

Unscaled Zero Point Vibrational Energy (zpe) 19847.0 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 18947.9 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.54648	0.10671	0.09268

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.788	0.045
C2	1.277	-0.492	0.008
C3	-0.922	0.225	0.291
C4	1.836	0.702	-0.147
C5	-2.156	0.214	-0.188
H6	1.860	-1.400	0.111
H7	-0.539	0.999	0.950
H8	2.915	0.780	-0.145
H9	1.264	1.608	-0.299
H10	-2.848	0.995	0.093
H11	-2.499	-0.571	-0.849

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3565	1.3615	2.4084	2.3478	2.0031	2.0630	3.3553	2.7520	3.3221	2.6203
C2	1.3565		2.3306	1.3276	3.5109	1.0841	2.5318	2.0787	2.1219	4.3864	3.8737
C3	1.3615	2.3306		2.8337	1.3236	3.2271	1.0871	3.9012	2.6537	2.0840	2.1022
C4	2.4084	1.3276	2.8337		4.0225	2.1184	2.6334	1.0810	1.0817	4.7000	4.5732
C5	2.3478	3.5109	1.3236	4.0225		4.3390	2.1277	5.1024	3.6951	1.0809	1.0822
H6	2.0031	1.0841	3.2271	2.1184	4.3390		3.4953	2.4351	3.0936	5.2830	4.5404
H7	2.0630	2.5318	1.0871	2.6334	2.1277	3.4953		3.6298	2.2769	2.4633	3.0896
H8	3.3553	2.0787	3.9012	1.0810	5.1024	2.4351	3.6298		1.8527	5.7719	5.6244
H9	2.7520	2.1219	2.6537	1.0817	3.6951	3.0936	2.2769	1.8527		4.1764	4.3836
H10	3.3221	4.3864	2.0840	4.7000	1.0809	5.2830	2.4633	5.7719	4.1764		1.8609
H11	2.6203	3.8737	2.1022	4.5732	1.0822	4.5404	3.0896	5.6244	4.3836	1.8609

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	127.603	O1	C2	H6	109.817
O1	C3	C5	121.936	O1	C3	H7	114.355
C2	O1	C3	118.071	C2	C4	H8	118.961
C2	C4	H9	123.136	C3	C5	H10	119.816
C3	C5	H11	121.483	C4	C2	H6	122.573
C5	C3	H7	123.624	H8	C4	H9	117.888
H10	C5	H11	118.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.231
2	C	0.122
3	C	0.122
4	C	-0.462
5	C	-0.439
6	H	0.147
7	H	0.142
8	H	0.150
9	H	0.147
10	H	0.150
11	H	0.150

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

	x	y	z	Total
	0.340	0.579	0.264	0.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.788	-1.566	0.526
y	-1.566	-28.763	0.903
z	0.526	0.903	-31.642

Traceless
	x	y	z
x	3.414	-1.566	0.526
y	-1.566	0.452	0.903
z	0.526	0.903	-3.866

Polar
3z²-r²	-7.732
x²-y²	1.975
xy	-1.566
xz	0.526
yz	0.903

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

	x	y	z
x	10.495	0.329	0.537
y	0.329	6.473	0.206
z	0.537	0.206	4.141

<r²> (average value of r²) Å²

<r²>	129.441
(<r²>)^1/2	11.377

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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