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/6-31G**

	hartrees
Energy at 0K	-231.113112
Energy at 298.15K	-231.118748
Nuclear repulsion energy	157.196929

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3178	10.03
2	A₁	3112	3088	0.22
3	A₁	3076	3052	36.41
4	A₁	1693	1680	4.38
5	A₁	1408	1397	0.03
6	A₁	1326	1316	4.63
7	A₁	1166	1157	16.77
8	A₁	834	827	3.27
9	A₁	507	504	0.44
10	A₁	225	223	0.00
11	A₂	933	925	0.00
12	A₂	798	792	0.00
13	A₂	695	690	0.00
14	A₂	118	117	0.00
15	B₁	942	935	38.41
16	B₁	801	795	83.09
17	B₁	657	652	4.16
18	B₁	89	89	1.17
19	B₂	3203	3178	2.47
20	B₂	3112	3088	0.09
21	B₂	3070	3046	4.96
22	B₂	1644	1631	367.09
23	B₂	1395	1384	55.91
24	B₂	1303	1293	10.80
25	B₂	1175	1166	381.32
26	B₂	1003	995	8.82
27	B₂	476	473	8.02

Unscaled Zero Point Vibrational Energy (zpe) 18980.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 18834.5 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/6-31G**

A	B	C
1.14486	0.08197	0.07649

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.333
C2	1.187	-0.379
C3	-1.187	-0.379
C4	2.377	0.239
C5	-2.377	0.239
H6	1.073	-1.469
H7	-1.073	-1.469
H8	3.291	-0.353
H9	2.457	1.327
H10	-3.291	-0.353
H11	-2.457	1.327

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3837	1.3837	2.3785	2.3785	2.0976	2.0976	3.3617	2.6500	3.3617	2.6500
C2	1.3837		2.3731	1.3409	3.6163	1.0963	2.5091	2.1045	2.1264	4.4775	4.0226
C3	1.3837	2.3731		3.6163	1.3409	2.5091	1.0963	4.4775	4.0226	2.1045	2.1264
C4	2.3785	1.3409	3.6163		4.7533	2.1486	3.8496	1.0892	1.0905	5.6983	4.9542
C5	2.3785	3.6163	1.3409	4.7533		3.8496	2.1486	5.6983	4.9542	1.0892	1.0905
H6	2.0976	1.0963	2.5091	2.1486	3.8496		2.1464	2.4826	3.1193	4.5045	4.5029
H7	2.0976	2.5091	1.0963	3.8496	2.1486	2.1464		4.5045	4.5029	2.4826	3.1193
H8	3.3617	2.1045	4.4775	1.0892	5.6983	2.4826	4.5045		1.8754	6.5817	5.9880
H9	2.6500	2.1264	4.0226	1.0905	4.9542	3.1193	4.5029	1.8754		5.9880	4.9135
H10	3.3617	4.4775	2.1045	5.6983	1.0892	4.5045	2.4826	6.5817	5.9880		1.8754
H11	2.6500	4.0226	2.1264	4.9542	1.0905	4.5029	3.1193	5.9880	4.9135	1.8754

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	121.603	O1	C2	H6	115.030
O1	C3	C5	121.603	O1	C3	H7	115.030
C2	O1	C3	118.072	C2	C4	H8	119.636
C2	C4	H9	121.644	C3	C5	H10	119.636
C3	C5	H11	121.644	C4	C2	H6	123.366
C5	C3	H7	123.366	H8	C4	H9	118.720
H10	C5	H11	118.720

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.403
2	C	0.207
3	C	0.207
4	C	-0.263
5	C	-0.263
6	H	0.076
7	H	0.076
8	H	0.088
9	H	0.092
10	H	0.088
11	H	0.092

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	-1.228	1.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.028	0.000	0.000
y	0.000	-27.584	0.000
z	0.000	0.000	-27.589

Traceless
	x	y	z
x	-5.442	0.000	0.000
y	0.000	2.725	0.000
z	0.000	0.000	2.717

Polar
3z²-r²	5.434
x²-y²	-5.444
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	150.453
(<r²>)^1/2	12.266

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-231.112577
Energy at 298.15K	-231.118478
HF Energy	-231.112577
Nuclear repulsion energy	159.615041

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3174	8.79
2	A	3197	3172	9.52
3	A	3131	3106	11.05
4	A	3110	3086	5.14
5	A	3109	3085	0.40
6	A	3086	3063	12.65
7	A	1664	1651	84.77
8	A	1642	1630	144.44
9	A	1411	1400	0.86
10	A	1392	1382	18.02
11	A	1334	1324	41.66
12	A	1298	1288	3.99
13	A	1195	1186	260.98
14	A	1103	1095	11.73
15	A	983	975	43.50
16	A	964	957	7.12
17	A	949	941	30.13
18	A	843	837	16.63
19	A	822	816	33.64
20	A	804	798	42.78
21	A	707	702	3.28
22	A	691	686	1.59
23	A	577	573	2.44
24	A	440	436	1.98
25	A	273	270	1.24
26	A	206	205	8.12
27	A	96	95	0.15

Unscaled Zero Point Vibrational Energy (zpe) 19113.2 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 18966.1 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/6-31G**

A	B	C
0.53928	0.10261	0.08930

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.051	-0.792	0.045
C2	1.302	-0.501	0.013
C3	-0.944	0.245	0.286
C4	1.880	0.702	-0.149
C5	-2.197	0.209	-0.187
H6	1.873	-1.425	0.125
H7	-0.555	1.040	0.931
H8	2.968	0.771	-0.140
H9	1.315	1.620	-0.310
H10	-2.902	0.993	0.088
H11	-2.542	-0.598	-0.834

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3846	1.3888	2.4492	2.3792	2.0272	2.0958	3.4046	2.7945	3.3640	2.6482
C2	1.3846		2.3821	1.3442	3.5762	1.0923	2.5815	2.1015	2.1453	4.4627	3.9372
C3	1.3888	2.3821		2.8937	1.3402	3.2784	1.0951	3.9698	2.7111	2.1061	2.1259
C4	2.4492	1.3442	2.8937		4.1072	2.1449	2.6852	1.0899	1.0900	4.7975	4.6597
C5	2.3792	3.5762	1.3402	4.1072		4.3970	2.1535	5.1957	3.7872	1.0898	1.0908
H6	2.0272	1.0923	3.2784	2.1449	4.3970		3.5522	2.4687	3.1264	5.3528	4.5926
H7	2.0958	2.5815	1.0951	2.6852	2.1535	3.5522		3.6918	2.3181	2.4949	3.1221
H8	3.4046	2.1015	3.9698	1.0899	5.1957	2.4687	3.6918		1.8656	5.8790	5.7194
H9	2.7945	2.1453	2.7111	1.0900	3.7872	3.1264	2.3181	1.8656		4.2826	4.4803
H10	3.3640	4.4627	2.1061	4.7975	1.0898	5.3528	2.4949	5.8790	4.2826		1.8745
H11	2.6482	3.9372	2.1259	4.6597	1.0908	4.5926	3.1221	5.7194	4.4803	1.8745

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	127.668	O1	C2	H6	109.298
O1	C3	C5	121.327	O1	C3	H7	114.562
C2	O1	C3	118.388	C2	C4	H8	119.020
C2	C4	H9	123.267	C3	C5	H10	119.803
C3	C5	H11	121.637	C4	C2	H6	123.027
C5	C3	H7	124.015	H8	C4	H9	117.702
H10	C5	H11	118.553

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.407
2	C	0.177
3	C	0.186
4	C	-0.245
5	C	-0.241
6	H	0.084
7	H	0.085
8	H	0.088
9	H	0.089
10	H	0.089
11	H	0.093

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

	x	y	z	Total
	0.326	0.619	0.263	0.747
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.135	-1.493	0.474
y	-1.493	-29.198	0.811
z	0.474	0.811	-31.897

Traceless
	x	y	z
x	3.413	-1.493	0.474
y	-1.493	0.318	0.811
z	0.474	0.811	-3.731

Polar
3z²-r²	-7.461
x²-y²	2.063
xy	-1.493
xz	0.474
yz	0.811

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

	x	y	z
x	11.122	0.301	0.573
y	0.301	6.435	0.299
z	0.573	0.299	3.590

<r²> (average value of r²) Å²

<r²>	133.647
(<r²>)^1/2	11.561

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

using model chemistry: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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