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	-41.061759
Energy at 298.15K	-41.067561
Nuclear repulsion energy	86.129336

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	3450	3098	41.46
2	A₁	3391	3045	29.01
3	A₁	3358	3015	9.72
4	A₁	1897	1703	2.91
5	A₁	1550	1392	0.30
6	A₁	1462	1313	3.84
7	A₁	1298	1166	21.37
8	A₁	922	828	4.45
9	A₁	547	491	0.25
10	A₁	243	218	0.00
11	A₂	1056	948	0.00
12	A₂	964	865	0.00
13	A₂	759	681	0.00
14	A₂	55	50	0.00
15	B₁	1066	957	68.83
16	B₁	967	868	155.51
17	B₁	746	670	7.79
18	B₁	51	46	1.80
19	B₂	3449	3097	16.01
20	B₂	3381	3036	7.89
21	B₂	3356	3014	0.44
22	B₂	1848	1659	540.96
23	B₂	1537	1380	126.60
24	B₂	1425	1280	11.65
25	B₂	1314	1180	636.46
26	B₂	1094	983	2.94
27	B₂	506	455	9.40

Unscaled Zero Point Vibrational Energy (zpe) 20844.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 18718.0 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
1.16248	0.08329	0.07772

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	0.325
C2	1.168	-0.373
C3	-1.168	-0.373
C4	2.362	0.247
C5	-2.362	0.247
H6	1.070	-1.451
H7	-1.070	-1.451
H8	3.264	-0.347
H9	2.439	1.325
H10	-3.264	-0.347
H11	-2.439	1.325

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3608	1.3608	2.3631	2.3631	2.0737	2.0737	3.3331	2.6359	3.3331	2.6359
C2	1.3608		2.3358	1.3454	3.5838	1.0821	2.4842	2.0967	2.1210	4.4325	3.9866
C3	1.3608	2.3358		3.5838	1.3454	2.4842	1.0821	4.4325	3.9866	2.0967	2.1210
C4	2.3631	1.3454	3.5838		4.7237	2.1333	3.8292	1.0807	1.0806	5.6576	4.9203
C5	2.3631	3.5838	1.3454	4.7237		3.8292	2.1333	5.6576	4.9203	1.0807	1.0806
H6	2.0737	1.0821	2.4842	2.1333	3.8292		2.1406	2.4561	3.0948	4.4731	4.4743
H7	2.0737	2.4842	1.0821	3.8292	2.1333	2.1406		4.4731	4.4743	2.4561	3.0948
H8	3.3331	2.0967	4.4325	1.0807	5.6576	2.4561	4.4731		1.8648	6.5290	5.9435
H9	2.6359	2.1210	3.9866	1.0806	4.9203	3.0948	4.4743	1.8648		5.9435	4.8780
H10	3.3331	4.4325	2.0967	5.6576	1.0807	4.4731	2.4561	6.5290	5.9435		1.8648
H11	2.6359	3.9866	2.1210	4.9203	1.0806	4.4743	3.0948	5.9435	4.8780	1.8648

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	121.670	O1	C2	H6	115.706
O1	C3	C5	121.670	O1	C3	H7	115.706
C2	O1	C3	118.238	C2	C4	H8	119.191
C2	C4	H9	121.543	C3	C5	H10	119.191
C3	C5	H11	121.543	C4	C2	H6	122.624
C5	C3	H7	122.624	H8	C4	H9	119.266
H10	C5	H11	119.266

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	-0.182
2	C	-0.096
3	C	-0.096
4	C	-0.368
5	C	-0.368
6	H	0.190
7	H	0.190
8	H	0.162
9	H	0.203
10	H	0.162
11	H	0.203

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	-1.687	1.687
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.726	0.000	0.000
y	0.000	-27.514	0.000
z	0.000	0.000	-27.104

Traceless
	x	y	z
x	-7.417	0.000	0.000
y	0.000	3.402	0.000
z	0.000	0.000	4.016

Polar
3z²-r²	8.031
x²-y²	-7.213
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	3.495	0.000	0.000
y	0.000	11.949	0.000
z	0.000	0.000	5.663

<r²> (average value of r²) Å²

<r²>	119.841
(<r²>)^1/2	10.947

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-41.063618
Energy at 298.15K	-41.069847
HF Energy	-41.063618
Nuclear repulsion energy	87.577750

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	3453	3101	45.67
2	A	3447	3095	21.66
3	A	3426	3077	12.45
4	A	3394	3048	11.47
5	A	3363	3020	2.07
6	A	3356	3014	4.57
7	A	1874	1683	115.07
8	A	1844	1656	236.63
9	A	1555	1396	3.25
10	A	1533	1376	46.83
11	A	1464	1315	76.61
12	A	1427	1281	4.19
13	A	1350	1212	378.80
14	A	1215	1091	22.56
15	A	1102	990	17.95
16	A	1086	976	68.40
17	A	1083	973	15.84
18	A	990	889	67.82
19	A	956	858	86.14
20	A	946	850	14.53
21	A	790	710	8.30
22	A	767	689	1.20
23	A	617	554	3.11
24	A	478	430	4.05
25	A	305	273	2.01
26	A	193	173	11.73
27	A	85	77	0.61

Unscaled Zero Point Vibrational Energy (zpe) 21049.3 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 18902.2 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/CEP-31G*

A	B	C
0.51650	0.10671	0.09278

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	-0.042	-0.806	0.066
C2	1.279	-0.494	-0.013
C3	-0.927	0.200	0.337
C4	1.826	0.729	-0.150
C5	-2.147	0.230	-0.226
H6	1.881	-1.389	0.033
H7	-0.592	0.917	1.073
H8	2.903	0.806	-0.195
H9	1.247	1.636	-0.234
H10	-2.848	1.000	0.067
H11	-2.449	-0.505	-0.959

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3596	1.3672	2.4272	2.3647	2.0094	2.0703	3.3668	2.7776	3.3368	2.6339
C2	1.3596		2.3395	1.3468	3.5086	1.0789	2.5834	2.0877	2.1421	4.3899	3.8468
C3	1.3672	2.3395		2.8456	1.3440	3.2407	1.0810	3.9138	2.6678	2.0979	2.1196
C4	2.4272	1.3468	2.8456		4.0050	2.1261	2.7164	1.0803	1.0795	4.6866	4.5228
C5	2.3647	3.5086	1.3440	4.0050		4.3489	2.1398	5.0825	3.6738	1.0813	1.0808
H6	2.0094	1.0789	3.2407	2.1261	4.3489		3.5377	2.4313	3.1020	5.2978	4.5295
H7	2.0703	2.5834	1.0810	2.7164	2.1398	3.5377		3.7193	2.3684	2.4713	3.0984
H8	3.3668	2.0877	3.9138	1.0803	5.0825	2.4313	3.7193		1.8525	5.7595	5.5629
H9	2.7776	2.1421	2.6678	1.0795	3.6738	3.1020	2.3684	1.8525		4.1548	4.3328
H10	3.3368	4.3899	2.0979	4.6866	1.0813	5.2978	2.4713	5.7595	4.1548		1.8640
H11	2.6339	3.8468	2.1196	4.5228	1.0808	4.5295	3.0984	5.5629	4.3328	1.8640

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	127.485	O1	C2	H6	110.449
O1	C3	C5	121.421	O1	C3	H7	114.979
C2	O1	C3	118.174	C2	C4	H8	118.261
C2	C4	H9	123.607	C3	C5	H10	119.371
C3	C5	H11	121.508	C4	C2	H6	122.059
C5	C3	H7	123.496	H8	C4	H9	118.124
H10	C5	H11	119.117

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.188
2	C	-0.061
3	C	-0.148
4	C	-0.439
5	C	-0.386
6	H	0.228
7	H	0.224
8	H	0.192
9	H	0.210
10	H	0.163
11	H	0.205

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

	x	y	z	Total
	0.364	0.822	0.342	0.961
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.958	-2.155	0.601
y	-2.155	-29.793	1.403
z	0.601	1.403	-32.695

Traceless
	x	y	z
x	4.286	-2.155	0.601
y	-2.155	0.034	1.403
z	0.601	1.403	-4.319

Polar
3z²-r²	-8.638
x²-y²	2.835
xy	-2.155
xz	0.601
yz	1.403

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

	x	y	z
x	9.501	0.695	0.777
y	0.695	6.290	0.031
z	0.777	0.031	4.252

<r²> (average value of r²) Å²

<r²>	106.041
(<r²>)^1/2	10.298

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)