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 BLYP/cc-pVDZ

	hartrees
Energy at 0K	-231.117118
Energy at 298.15K	-231.122768
Nuclear repulsion energy	156.970810

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3198	7.41
2	A₁	3092	3097	0.41
3	A₁	3060	3065	32.33
4	A₁	1680	1682	4.43
5	A₁	1372	1374	0.23
6	A₁	1299	1301	5.40
7	A₁	1157	1159	16.03
8	A₁	830	832	3.62
9	A₁	505	506	0.48
10	A₁	222	223	0.03
11	A₂	925	927	0.00
12	A₂	802	803	0.00
13	A₂	692	693	0.00
14	A₂	123	123	0.00
15	B₁	936	937	37.31
16	B₁	806	807	72.94
17	B₁	656	657	5.20
18	B₁	91	91	0.95
19	B₂	3192	3198	1.60
20	B₂	3091	3096	0.28
21	B₂	3054	3059	4.78
22	B₂	1627	1630	398.58
23	B₂	1362	1364	55.43
24	B₂	1280	1282	7.67
25	B₂	1165	1167	402.30
26	B₂	994	996	7.36
27	B₂	474	474	8.55

Unscaled Zero Point Vibrational Energy (zpe) 18839.6 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 18869.7 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 BLYP/cc-pVDZ

A	B	C
1.13625	0.08192	0.07641

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.335
C2	1.184	-0.379
C3	-1.184	-0.379
C4	2.379	0.239
C5	-2.379	0.239
H6	1.070	-1.476
H7	-1.070	-1.476
H8	3.296	-0.361
H9	2.455	1.334
H10	-3.296	-0.361
H11	-2.455	1.334

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3828	1.3828	2.3804	2.3804	2.1037	2.1037	3.3687	2.6501	3.3687	2.6501
C2	1.3828		2.3688	1.3443	3.6160	1.1038	2.5071	2.1117	2.1324	4.4805	4.0219
C3	1.3828	2.3688		3.6160	1.3443	2.5071	1.1038	4.4805	4.0219	2.1117	2.1324
C4	2.3804	1.3443	3.6160		4.7570	2.1577	3.8512	1.0961	1.0980	5.7062	4.9556
C5	2.3804	3.6160	1.3443	4.7570		3.8512	2.1577	5.7062	4.9556	1.0961	1.0980
H6	2.1037	1.1038	2.5071	2.1577	3.8512		2.1391	2.4904	3.1335	4.5059	4.5077
H7	2.1037	2.5071	1.1038	3.8512	2.1577	2.1391		4.5059	4.5077	2.4904	3.1335
H8	3.3687	2.1117	4.4805	1.0961	5.7062	2.4904	4.5059		1.8925	6.5921	5.9952
H9	2.6501	2.1324	4.0219	1.0980	4.9556	3.1335	4.5077	1.8925		5.9952	4.9090
H10	3.3687	4.4805	2.1117	5.7062	1.0961	4.5059	2.4904	6.5921	5.9952		1.8925
H11	2.6501	4.0219	2.1324	4.9556	1.0980	4.5077	3.1335	5.9952	4.9090	1.8925

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	121.585	O1	C2	H6	115.097
O1	C3	C5	121.585	O1	C3	H7	115.097
C2	O1	C3	117.862	C2	C4	H8	119.486
C2	C4	H9	121.315	C3	C5	H10	119.486
C3	C5	H11	121.315	C4	C2	H6	123.318
C5	C3	H7	123.318	H8	C4	H9	119.199
H10	C5	H11	119.199

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.155
2	C	0.076
3	C	0.076
4	C	0.004
5	C	0.004
6	H	-0.016
7	H	-0.016
8	H	0.008
9	H	0.006
10	H	0.008
11	H	0.006

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	-1.188	1.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.433	0.000	0.000
y	0.000	-28.402	0.000
z	0.000	0.000	-28.049

Traceless
	x	y	z
x	-5.207	0.000	0.000
y	0.000	2.339	0.000
z	0.000	0.000	2.868

Polar
3z²-r²	5.736
x²-y²	-5.031
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	3.194	0.000	0.000
y	0.000	13.641	0.000
z	0.000	0.000	6.814

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-231.116257
Energy at 298.15K	-231.122145
HF Energy	-231.116257
Nuclear repulsion energy	159.292469

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3192	5.98
2	A	3184	3189	8.11
3	A	3116	3121	10.06
4	A	3090	3095	4.59
5	A	3088	3093	0.30
6	A	3069	3074	10.82
7	A	1650	1652	84.02
8	A	1628	1631	164.62
9	A	1378	1380	0.77
10	A	1358	1361	16.23
11	A	1314	1316	45.11
12	A	1276	1278	4.15
13	A	1182	1184	270.55
14	A	1092	1094	11.57
15	A	975	976	40.12
16	A	953	954	8.21
17	A	941	942	33.03
18	A	841	842	20.11
19	A	824	826	24.17
20	A	803	804	40.15
21	A	702	704	3.96
22	A	686	687	2.07
23	A	574	575	2.46
24	A	437	437	2.03
25	A	267	267	1.00
26	A	206	206	7.81
27	A	93	93	0.11

Unscaled Zero Point Vibrational Energy (zpe) 18956.7 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 18987.0 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 BLYP/cc-pVDZ

A	B	C
0.53795	0.10225	0.08899

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.053	-0.791	0.048
C2	1.301	-0.501	0.013
C3	-0.944	0.247	0.285
C4	1.886	0.701	-0.150
C5	-2.201	0.208	-0.188
H6	1.871	-1.435	0.122
H7	-0.554	1.052	0.929
H8	2.982	0.760	-0.145
H9	1.321	1.628	-0.307
H10	-2.909	1.000	0.087
H11	-2.542	-0.612	-0.834

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3844	1.3884	2.4546	2.3812	2.0302	2.1034	3.4133	2.8045	3.3714	2.6473
C2	1.3844		2.3819	1.3475	3.5787	1.0994	2.5871	2.1076	2.1538	4.4699	3.9367
C3	1.3884	2.3819		2.8995	1.3436	3.2835	1.1027	3.9828	2.7183	2.1135	2.1315
C4	2.4546	1.3475	2.8995		4.1172	2.1533	2.6914	1.0973	1.0974	4.8104	4.6694
C5	2.3812	3.5787	1.3436	4.1172		4.4023	2.1619	5.2125	3.7991	1.0969	1.0983
H6	2.0302	1.0994	3.2835	2.1533	4.4023		3.5665	2.4740	3.1418	5.3647	4.5901
H7	2.1034	2.5871	1.1027	2.6914	2.1619	3.5665		3.7071	2.3185	2.5017	3.1355
H8	3.4133	2.1076	3.9828	1.0973	5.2125	2.4740	3.7071		1.8818	5.9004	5.7335
H9	2.8045	2.1538	2.7183	1.0974	3.7991	3.1418	2.3185	1.8818		4.2941	4.4964
H10	3.3714	4.4699	2.1135	4.8104	1.0969	5.3647	2.5017	5.9004	4.2941		1.8922
H11	2.6473	3.9367	2.1315	4.6694	1.0983	4.5901	3.1355	5.7335	4.4964	1.8922

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	127.915	O1	C2	H6	109.108
O1	C3	C5	121.283	O1	C3	H7	114.727
C2	O1	C3	118.414	C2	C4	H8	118.745
C2	C4	H9	123.187	C3	C5	H10	119.654
C3	C5	H11	121.267	C4	C2	H6	122.967
C5	C3	H7	123.896	H8	C4	H9	118.059
H10	C5	H11	119.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.164
2	C	0.087
3	C	0.076
4	C	-0.025
5	C	0.015
6	H	-0.013
7	H	-0.005
8	H	0.009
9	H	0.006
10	H	0.009
11	H	0.005

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

	x	y	z	Total
	0.301	0.534	0.254	0.664
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.872	-1.503	0.431
y	-1.503	-29.549	0.807
z	0.431	0.807	-32.345

Traceless
	x	y	z
x	3.075	-1.503	0.431
y	-1.503	0.560	0.807
z	0.431	0.807	-3.635

Polar
3z²-r²	-7.270
x²-y²	1.676
xy	-1.503
xz	0.431
yz	0.807

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

	x	y	z
x	11.616	0.346	0.555
y	0.346	6.780	0.296
z	0.555	0.296	4.007

<r²> (average value of r²) Å²

<r²>	134.406
(<r²>)^1/2	11.593

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

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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