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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-231.195011
Energy at 298.15K	-231.200812
Nuclear repulsion energy	159.429445

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3150	4.83
2	A₁	3195	3057	1.41
3	A₁	3169	3032	25.75
4	A₁	1761	1685	4.70
5	A₁	1433	1371	0.69
6	A₁	1358	1300	6.01
7	A₁	1224	1171	20.82
8	A₁	871	834	2.39
9	A₁	526	503	0.29
10	A₁	231	221	0.00
11	A₂	973	931	0.00
12	A₂	863	825	0.00
13	A₂	723	691	0.00
14	A₂	111	106	0.00
15	B₁	986	943	47.27
16	B₁	867	829	122.01
17	B₁	696	666	8.71
18	B₁	86	82	1.68
19	B₂	3292	3150	1.32
20	B₂	3195	3056	0.32
21	B₂	3163	3026	5.96
22	B₂	1710	1636	483.85
23	B₂	1424	1362	64.69
24	B₂	1335	1278	20.32
25	B₂	1242	1188	457.19
26	B₂	1035	990	2.83
27	B₂	489	468	7.27

Unscaled Zero Point Vibrational Energy (zpe) 19625.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18775.9 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 mPW1PW91/6-311G**

A	B	C
1.18031	0.08434	0.07872

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.328
C2	1.165	-0.370
C3	-1.165	-0.370
C4	2.345	0.234
C5	-2.345	0.234
H6	1.056	-1.451
H7	-1.056	-1.451
H8	3.248	-0.358
H9	2.423	1.312
H10	-3.248	-0.358
H11	-2.423	1.312

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3587	1.3587	2.3464	2.3464	2.0698	2.0698	3.3195	2.6155	3.3195	2.6155
C2	1.3587		2.3310	1.3245	3.5615	1.0871	2.4711	2.0823	2.1005	4.4132	3.9635
C3	1.3587	2.3310		3.5615	1.3245	2.4711	1.0871	4.4132	3.9635	2.0823	2.1005
C4	2.3464	1.3245	3.5615		4.6890	2.1212	3.7954	1.0800	1.0816	5.6235	4.8884
C5	2.3464	3.5615	1.3245	4.6890		3.7954	2.1212	5.6235	4.8884	1.0800	1.0816
H6	2.0698	1.0871	2.4711	2.1212	3.7954		2.1125	2.4490	3.0835	4.4406	4.4437
H7	2.0698	2.4711	1.0871	3.7954	2.1212	2.1125		4.4406	4.4437	2.4490	3.0835
H8	3.3195	2.0823	4.4132	1.0800	5.6235	2.4490	4.4406		1.8631	6.4954	5.9121
H9	2.6155	2.1005	3.9635	1.0816	4.8884	3.0835	4.4437	1.8631		5.9121	4.8467
H10	3.3195	4.4132	2.0823	5.6235	1.0800	4.4406	2.4490	6.4954	5.9121		1.8631
H11	2.6155	3.9635	2.1005	4.8884	1.0816	4.4437	3.0835	5.9121	4.8467	1.8631

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	121.965	O1	C2	H6	115.162
O1	C3	C5	121.965	O1	C3	H7	115.162
C2	O1	C3	118.145	C2	C4	H8	119.649
C2	C4	H9	121.286	C3	C5	H10	119.649
C3	C5	H11	121.286	C4	C2	H6	122.873
C5	C3	H7	122.873	H8	C4	H9	119.065
H10	C5	H11	119.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.270
2	C	0.063
3	C	0.063
4	C	-0.296
5	C	-0.296
6	H	0.105
7	H	0.105
8	H	0.128
9	H	0.134
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
	0.000	0.000	-1.366	1.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.851	0.000	0.000
y	0.000	-27.451	0.000
z	0.000	0.000	-27.388

Traceless
	x	y	z
x	-6.431	0.000	0.000
y	0.000	3.169	0.000
z	0.000	0.000	3.263

Polar
3z²-r²	6.525
x²-y²	-6.400
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	3.723	0.000	0.000
y	0.000	12.670	0.000
z	0.000	0.000	6.453

<r²> (average value of r²) Å²

<r²>	146.873
(<r²>)^1/2	12.119

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-231.195109
Energy at 298.15K	-231.201201
HF Energy	-231.195109
Nuclear repulsion energy	162.026110

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3145	3.92
2	A	3285	3142	6.29
3	A	3224	3085	9.51
4	A	3193	3055	2.71
5	A	3191	3053	1.86
6	A	3173	3035	8.61
7	A	1732	1657	94.05
8	A	1709	1635	203.65
9	A	1439	1376	1.60
10	A	1420	1358	20.70
11	A	1371	1311	76.06
12	A	1330	1273	5.08
13	A	1258	1204	289.40
14	A	1148	1099	17.28
15	A	1021	976	32.06
16	A	1008	964	5.52
17	A	996	953	40.28
18	A	895	856	44.54
19	A	884	846	26.17
20	A	868	831	62.98
21	A	742	710	7.08
22	A	727	696	2.60
23	A	593	567	2.38
24	A	457	437	3.05
25	A	282	270	1.50
26	A	210	201	9.29
27	A	95	90	0.31

Unscaled Zero Point Vibrational Energy (zpe) 19768.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18912.2 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 mPW1PW91/6-311G**

A	B	C
0.54184	0.10671	0.09277

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.045	-0.789	0.050
C2	1.280	-0.492	0.005
C3	-0.926	0.222	0.301
C4	1.834	0.706	-0.149
C5	-2.153	0.215	-0.197
H6	1.865	-1.399	0.097
H7	-0.556	0.988	0.977
H8	2.911	0.786	-0.156
H9	1.257	1.609	-0.291
H10	-2.852	0.989	0.084
H11	-2.478	-0.565	-0.873

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3592	1.3647	2.4093	2.3475	2.0050	2.0680	3.3562	2.7503	3.3229	2.6119
C2	1.3592		2.3381	1.3280	3.5107	1.0829	2.5503	2.0780	2.1219	4.3904	3.8601
C3	1.3647	2.3381		2.8378	1.3236	3.2338	1.0864	3.9055	2.6531	2.0841	2.0990
C4	2.4093	1.3280	2.8378		4.0168	2.1192	2.6561	1.0806	1.0816	4.7001	4.5529
C5	2.3475	3.5107	1.3236	4.0168		4.3390	2.1276	5.0962	3.6846	1.0806	1.0820
H6	2.0050	1.0829	3.2338	2.1192	4.3390		3.5107	2.4359	3.0935	5.2864	4.5269
H7	2.0680	2.5503	1.0864	2.6561	2.1276	3.5107		3.6529	2.2975	2.4640	3.0869
H8	3.3562	2.0780	3.9055	1.0806	5.0962	2.4359	3.6529		1.8532	5.7719	5.6020
H9	2.7503	2.1219	2.6531	1.0816	3.6846	3.0935	2.2975	1.8532		4.1721	4.3603
H10	3.3229	4.3904	2.0841	4.7001	1.0806	5.2864	2.4640	5.7719	4.1721		1.8629
H11	2.6119	3.8601	2.0990	4.5529	1.0820	4.5269	3.0869	5.6020	4.3603	1.8629

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	127.415	O1	C2	H6	109.858
O1	C3	C5	121.662	O1	C3	H7	114.586
C2	O1	C3	118.264	C2	C4	H8	118.894
C2	C4	H9	123.104	C3	C5	H10	119.847
C3	C5	H11	121.184	C4	C2	H6	122.720
C5	C3	H7	123.664	H8	C4	H9	117.986
H10	C5	H11	118.962

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.280
2	C	0.071
3	C	0.040
4	C	-0.336
5	C	-0.280
6	H	0.125
7	H	0.129
8	H	0.132
9	H	0.136
10	H	0.129
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
	0.342	0.672	0.271	0.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.005	-1.770	0.528
y	-1.770	-29.335	1.027
z	0.528	1.027	-32.390

Traceless
	x	y	z
x	3.858	-1.770	0.528
y	-1.770	0.362	1.027
z	0.528	1.027	-4.220

Polar
3z²-r²	-8.439
x²-y²	2.330
xy	-1.770
xz	0.528
yz	1.027

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

	x	y	z
x	10.652	0.452	0.563
y	0.452	6.605	0.176
z	0.563	0.176	4.428

<r²> (average value of r²) Å²

<r²>	129.767
(<r²>)^1/2	11.392

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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