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/3-21G*

	hartrees
Energy at 0K	-228.486880
Energy at 298.15K	-228.492851
Nuclear repulsion energy	158.837550

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3441	3106	7.03
2	A₁	3362	3034	8.78
3	A₁	3339	3014	15.71
4	A₁	1898	1713	9.66
5	A₁	1599	1443	0.91
6	A₁	1493	1347	0.65
7	A₁	1285	1160	16.81
8	A₁	916	827	2.82
9	A₁	540	487	0.86
10	A₁	233	210	0.17
11	A₂	1128	1018	0.00
12	A₂	1066	962	0.00
13	A₂	784	708	0.00
14	A₂	82	74	0.00
15	B₁	1134	1023	7.85
16	B₁	1069	965	235.93
17	B₁	772	697	0.06
18	B₁	68	61	5.86
19	B₂	3441	3106	4.06
20	B₂	3359	3032	0.22
21	B₂	3333	3008	3.14
22	B₂	1846	1667	413.42
23	B₂	1582	1428	64.32
24	B₂	1468	1325	0.57
25	B₂	1290	1165	533.76
26	B₂	1152	1040	46.30
27	B₂	515	465	8.96

Unscaled Zero Point Vibrational Energy (zpe) 21096.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 19041.6 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 HF/3-21G*

A	B	C
1.17282	0.08318	0.07767

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.301
C2	1.201	-0.381
C3	-1.201	-0.381
C4	2.349	0.251
C5	-2.349	0.251
H6	1.122	-1.452
H7	-1.122	-1.452
H8	3.271	-0.293
H9	2.386	1.321
H10	-3.271	-0.293
H11	-2.386	1.321

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3817	1.3817	2.3498	2.3498	2.0814	2.0814	3.3243	2.5944	3.3243	2.5944
C2	1.3817		2.4028	1.3102	3.6064	1.0738	2.5581	2.0711	2.0732	4.4729	3.9703
C3	1.3817	2.4028		3.6064	1.3102	2.5581	1.0738	4.4729	3.9703	2.0711	2.0732
C4	2.3498	1.3102	3.6064		4.6985	2.0990	3.8661	1.0701	1.0704	5.6462	4.8544
C5	2.3498	3.6064	1.3102	4.6985		3.8661	2.0990	5.6462	4.8544	1.0701	1.0704
H6	2.0814	1.0738	2.5581	2.0990	3.8661		2.2436	2.4413	3.0470	4.5427	4.4710
H7	2.0814	2.5581	1.0738	3.8661	2.0990	2.2436		4.5427	4.4710	2.4413	3.0470
H8	3.3243	2.0711	4.4729	1.0701	5.6462	2.4413	4.5427		1.8406	6.5413	5.8822
H9	2.5944	2.0732	3.9703	1.0704	4.8544	3.0470	4.4710	1.8406		5.8822	4.7717
H10	3.3243	4.4729	2.0711	5.6462	1.0701	4.5427	2.4413	6.5413	5.8822		1.8406
H11	2.5944	3.9703	2.0732	4.8544	1.0704	4.4710	3.0470	5.8822	4.7717	1.8406

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	121.574	O1	C2	H6	115.344
O1	C3	C5	121.574	O1	C3	H7	115.344
C2	O1	C3	120.809	C2	C4	H8	120.606
C2	C4	H9	120.790	C3	C5	H10	120.606
C3	C5	H11	120.790	C4	C2	H6	123.082
C5	C3	H7	123.082	H8	C4	H9	118.604
H10	C5	H11	118.604

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG
1	O	-0.717	-0.323
2	C	0.188	0.211
3	C	0.188	0.211
4	C	-0.516	-0.577
5	C	-0.516	-0.577
6	H	0.227	0.103
7	H	0.227	0.103
8	H	0.220	0.201
9	H	0.239	0.223
10	H	0.220	0.201
11	H	0.239	0.223

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	-1.818	1.818
CHELPG	0.000	0.000	-1.801	1.801
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.282	0.000	0.000
y	0.000	-26.610	0.000
z	0.000	0.000	-27.642

Traceless
	x	y	z
x	-7.156	0.000	0.000
y	0.000	4.353	0.000
z	0.000	0.000	2.803

Polar
3z²-r²	5.607
x²-y²	-7.673
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	1.779	0.000	0.000
y	0.000	11.111	0.000
z	0.000	0.000	5.700

<r²> (average value of r²) Å²

<r²>	148.374
(<r²>)^1/2	12.181

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-228.489810
Energy at 298.15K	-228.496089
HF Energy	-228.489810
Nuclear repulsion energy	161.288810

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3437	3103	7.02
2	A	3435	3100	14.69
3	A	3404	3073	6.70
4	A	3367	3039	6.45
5	A	3352	3025	1.19
6	A	3344	3018	2.15
7	A	1871	1689	99.18
8	A	1843	1663	157.62
9	A	1605	1449	6.04
10	A	1585	1431	21.56
11	A	1494	1349	17.85
12	A	1469	1326	2.51
13	A	1341	1210	339.65
14	A	1237	1116	13.46
15	A	1153	1041	6.23
16	A	1145	1033	5.50
17	A	1115	1006	102.13
18	A	1085	979	90.90
19	A	1066	962	123.74
20	A	918	829	16.47
21	A	815	735	4.19
22	A	789	712	0.76
23	A	635	573	4.73
24	A	484	437	4.63
25	A	281	253	3.16
26	A	189	171	14.22
27	A	76	69	0.80

Unscaled Zero Point Vibrational Energy (zpe) 21266.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 19195.2 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 HF/3-21G*

A	B	C
0.54333	0.10412	0.09151

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.777	0.065
C2	1.308	-0.484	-0.004
C3	-0.972	0.216	0.333
C4	1.854	0.702	-0.151
C5	-2.157	0.209	-0.226
H6	1.879	-1.385	0.072
H7	-0.658	0.947	1.051
H8	2.920	0.792	-0.183
H9	1.282	1.600	-0.262
H10	-2.887	0.947	0.035
H11	-2.423	-0.541	-0.942

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3808	1.3891	2.4123	2.3538	2.0120	2.0811	3.3590	2.7397	3.3291	2.5982
C2	1.3808		2.4092	1.3134	3.5404	1.0689	2.6512	2.0637	2.1001	4.4326	3.8474
C3	1.3891	2.4092		2.9083	1.3094	3.2802	1.0725	3.9684	2.7114	2.0707	2.0741
C4	2.4123	1.3134	2.9083		4.0419	2.0981	2.7958	1.0703	1.0710	4.7512	4.5235
C5	2.3538	3.5404	1.3094	4.0419		4.3490	2.1030	5.1105	3.7100	1.0705	1.0706
H6	2.0120	1.0689	3.2802	2.0981	4.3490		3.5823	2.4263	3.0620	5.3056	4.4993
H7	2.0811	2.6512	1.0725	2.7958	2.1030	3.5823		3.7882	2.4323	2.4497	3.0502
H8	3.3590	2.0637	3.9684	1.0703	5.1105	2.4263	3.7882		1.8281	5.8133	5.5587
H9	2.7397	2.1001	2.7114	1.0710	3.7100	3.0620	2.4323	1.8281		4.2305	4.3327
H10	3.3291	4.4326	2.0707	4.7512	1.0705	5.3056	2.4497	5.8133	4.2305		1.8396
H11	2.5982	3.8474	2.0741	4.5235	1.0706	4.4993	3.0502	5.5587	4.3327	1.8396

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	127.094	O1	C2	H6	109.780
O1	C3	C5	121.425	O1	C3	H7	114.833
C2	O1	C3	120.871	C2	C4	H8	119.590
C2	C4	H9	123.152	C3	C5	H10	120.613
C3	C5	H11	120.928	C4	C2	H6	123.124
C5	C3	H7	123.693	H8	C4	H9	117.245
H10	C5	H11	118.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.708
2	C	0.163
3	C	0.164
4	C	-0.523
5	C	-0.497
6	H	0.254
7	H	0.236
8	H	0.224
9	H	0.226
10	H	0.221
11	H	0.240

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

	x	y	z	Total
	0.437	1.103	0.336	1.233
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.458	-2.205	0.578
y	-2.205	-30.162	1.190
z	0.578	1.190	-32.503

Traceless
	x	y	z
x	4.874	-2.205	0.578
y	-2.205	-0.681	1.190
z	0.578	1.190	-4.193

Polar
3z²-r²	-8.387
x²-y²	3.704
xy	-2.205
xz	0.578
yz	1.190

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

	x	y	z
x	9.080	0.394	0.854
y	0.394	5.605	0.336
z	0.854	0.336	2.897

<r²> (average value of r²) Å²

<r²>	131.552
(<r²>)^1/2	11.470

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

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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