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/CEP-31G

	hartrees
Energy at 0K	-40.962468
Energy at 298.15K	-40.968255
Nuclear repulsion energy	85.308796

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3469	3127	47.76
2	A₁	3394	3059	31.48
3	A₁	3361	3029	14.80
4	A₁	1872	1687	3.06
5	A₁	1559	1405	0.87
6	A₁	1464	1319	3.68
7	A₁	1263	1139	18.12
8	A₁	901	812	3.33
9	A₁	528	476	0.18
10	A₁	229	206	0.24
11	A₂	1065	960	0.00
12	A₂	1035	933	0.00
13	A₂	757	682	0.00
14	A₂	41	37	0.00
15	B₁	1076	970	52.96
16	B₁	1038	935	221.02
17	B₁	745	672	7.40
18	B₁	60	54	5.79
19	B₂	3468	3127	22.82
20	B₂	3386	3052	12.35
21	B₂	3358	3027	0.01
22	B₂	1824	1644	455.35
23	B₂	1546	1393	65.70
24	B₂	1435	1293	4.42
25	B₂	1284	1157	582.36
26	B₂	1110	1001	17.70
27	B₂	502	453	7.13

Unscaled Zero Point Vibrational Energy (zpe) 20883.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 18824.8 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 HF/CEP-31G

A	B	C
1.12808	0.08140	0.07592

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.302
C2	1.203	-0.390
C3	-1.203	-0.390
C4	2.381	0.267
C5	-2.381	0.267
H6	1.121	-1.467
H7	-1.121	-1.467
H8	3.304	-0.290
H9	2.419	1.344
H10	-3.304	-0.290
H11	-2.419	1.344

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3882	1.3882	2.3808	2.3808	2.0940	2.0940	3.3567	2.6336	3.3567	2.6336
C2	1.3882		2.4068	1.3478	3.6436	1.0800	2.5614	2.1030	2.1173	4.5085	4.0158
C3	1.3882	2.4068		3.6436	1.3478	2.5614	1.0800	4.5085	4.0158	2.1030	2.1173
C4	2.3808	1.3478	3.6436		4.7611	2.1428	3.9068	1.0784	1.0778	5.7118	4.9189
C5	2.3808	3.6436	1.3478	4.7611		3.9068	2.1428	5.7118	4.9189	1.0784	1.0778
H6	2.0940	1.0800	2.5614	2.1428	3.9068		2.2413	2.4800	3.0958	4.5784	4.5197
H7	2.0940	2.5614	1.0800	3.9068	2.1428	2.2413		4.5784	4.5197	2.4800	3.0958
H8	3.3567	2.1030	4.5085	1.0784	5.7118	2.4800	4.5784		1.8584	6.6080	5.9517
H9	2.6336	2.1173	4.0158	1.0778	4.9189	3.0958	4.5197	1.8584		5.9517	4.8379
H10	3.3567	4.5085	2.1030	5.7118	1.0784	4.5784	2.4800	6.6080	5.9517		1.8584
H11	2.6336	4.0158	2.1173	4.9189	1.0778	4.5197	3.0958	5.9517	4.8379	1.8584

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	120.953	O1	C2	H6	115.509
O1	C3	C5	120.953	O1	C3	H7	115.509
C2	O1	C3	120.196	C2	C4	H8	119.758
C2	C4	H9	121.185	C3	C5	H10	119.758
C3	C5	H11	121.185	C4	C2	H6	123.538
C5	C3	H7	123.538	H8	C4	H9	119.056
H10	C5	H11	119.056

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	O	-0.331
2	C	-0.010
3	C	-0.010
4	C	-0.335
5	C	-0.335
6	H	0.178
7	H	0.178
8	H	0.145
9	H	0.188
10	H	0.145
11	H	0.188

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	-2.071	2.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.061	0.000	0.000
y	0.000	-26.526	0.000
z	0.000	0.000	-27.545

Traceless
	x	y	z
x	-8.026	0.000	0.000
y	0.000	4.778	0.000
z	0.000	0.000	3.248

Polar
3z²-r²	6.496
x²-y²	-8.536
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	3.180	0.000	0.000
y	0.000	12.003	0.000
z	0.000	0.000	5.650

<r²> (average value of r²) Å²

<r²>	121.940
(<r²>)^1/2	11.043

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-40.964454
Energy at 298.15K	-40.970646
HF Energy	-40.964454
Nuclear repulsion energy	86.597624

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3471	3129	68.05
2	A	3467	3126	25.11
3	A	3449	3109	1.94
4	A	3403	3068	14.29
5	A	3367	3035	1.78
6	A	3362	3031	3.93
7	A	1848	1666	125.88
8	A	1812	1634	186.64
9	A	1563	1409	5.35
10	A	1546	1393	22.79
11	A	1463	1319	45.10
12	A	1436	1294	6.81
13	A	1330	1199	368.05
14	A	1205	1086	17.07
15	A	1105	996	17.32
16	A	1091	983	75.02
17	A	1088	981	16.30
18	A	1053	949	92.84
19	A	1023	922	119.76
20	A	910	821	18.30
21	A	783	706	9.31
22	A	761	686	0.91
23	A	619	558	3.43
24	A	468	422	5.40
25	A	280	252	2.75
26	A	184	166	16.00
27	A	80	72	0.77

Unscaled Zero Point Vibrational Energy (zpe) 21083.1 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 19004.3 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/CEP-31G

A	B	C
0.53544	0.10159	0.08905

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.045	-0.775	0.073
C2	1.313	-0.508	-0.000
C3	-0.963	0.244	0.318
C4	1.886	0.706	-0.154
C5	-2.198	0.201	-0.220
H6	1.874	-1.421	0.069
H7	-0.627	1.007	1.003
H8	2.961	0.772	-0.195
H9	1.324	1.619	-0.258
H10	-2.921	0.960	0.032
H11	-2.485	-0.589	-0.895

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3861	1.3941	2.4444	2.3819	2.0248	2.0927	3.3919	2.7777	3.3595	2.6316
C2	1.3861		2.4186	1.3507	3.5883	1.0744	2.6580	2.0959	2.1422	4.4815	3.9028
C3	1.3941	2.4186		2.9253	1.3472	3.2997	1.0783	3.9932	2.7301	2.1039	2.1170
C4	2.4444	1.3507	2.9253		4.1156	2.1388	2.7834	1.0778	1.0775	4.8175	4.6188
C5	2.3819	3.5883	1.3472	4.1156		4.3925	2.1472	5.1906	3.7966	1.0789	1.0781
H6	2.0248	1.0744	3.2997	2.1388	4.3925		3.6090	2.4626	3.1069	5.3541	4.5412
H7	2.0927	2.6580	1.0783	2.7834	2.1472	3.6090		3.7904	2.4023	2.4908	3.0983
H8	3.3919	2.0959	3.9932	1.0778	5.1906	2.4626	3.7904		1.8444	5.8895	5.6573
H9	2.7777	2.1422	2.7301	1.0775	3.7966	3.1069	2.4023	1.8444		4.3053	4.4484
H10	3.3595	4.4815	2.1039	4.8175	1.0789	5.3541	2.4908	5.8895	4.3053		1.8580
H11	2.6316	3.9028	2.1170	4.6188	1.0781	4.5412	3.0983	5.6573	4.4484	1.8580

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	126.531	O1	C2	H6	110.113
O1	C3	C5	120.645	O1	C3	H7	115.054
C2	O1	C3	120.904	C2	C4	H8	118.891
C2	C4	H9	123.421	C3	C5	H10	119.863
C3	C5	H11	121.191	C4	C2	H6	123.350
C5	C3	H7	124.193	H8	C4	H9	117.678
H10	C5	H11	118.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	O	-0.327
2	C	-0.006
3	C	-0.078
4	C	-0.382
5	C	-0.335
6	H	0.220
7	H	0.210
8	H	0.174
9	H	0.188
10	H	0.147
11	H	0.189

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

	x	y	z	Total
	0.448	1.291	0.339	1.408
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.318	-2.335	0.598
y	-2.335	-30.418	1.381
z	0.598	1.381	-33.277

Traceless
	x	y	z
x	5.530	-2.335	0.598
y	-2.335	-0.620	1.381
z	0.598	1.381	-4.909

Polar
3z²-r²	-9.818
x²-y²	4.100
xy	-2.335
xz	0.598
yz	1.381

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

	x	y	z
x	9.714	0.910	0.798
y	0.910	6.187	0.058
z	0.798	0.058	3.914

<r²> (average value of r²) Å²

<r²>	109.243
(<r²>)^1/2	10.452

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

using model chemistry: HF/CEP-31G

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/CEP-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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