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 B3PW91/6-311G*

	hartrees
Energy at 0K	-231.156568
Energy at 298.15K	-231.162321
Nuclear repulsion energy	159.090079

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3148	9.39
2	A₁	3176	3058	1.80
3	A₁	3154	3036	33.89
4	A₁	1752	1686	4.91
5	A₁	1438	1384	0.50
6	A₁	1362	1311	6.00
7	A₁	1219	1174	21.34
8	A₁	870	838	2.34
9	A₁	524	504	0.26
10	A₁	231	222	0.00
11	A₂	961	925	0.00
12	A₂	840	809	0.00
13	A₂	716	690	0.00
14	A₂	112	107	0.00
15	B₁	974	938	54.28
16	B₁	845	813	126.05
17	B₁	688	662	10.85
18	B₁	84	81	1.71
19	B₂	3269	3148	2.49
20	B₂	3176	3057	0.05
21	B₂	3147	3030	4.42
22	B₂	1702	1638	471.84
23	B₂	1427	1374	59.64
24	B₂	1336	1286	18.24
25	B₂	1233	1187	455.53
26	B₂	1037	999	4.09
27	B₂	488	470	7.42

Unscaled Zero Point Vibrational Energy (zpe) 19514.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 18787.0 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 B3PW91/6-311G*

A	B	C
1.17735	0.08393	0.07834

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.327
C2	1.169	-0.370
C3	-1.169	-0.370
C4	2.350	0.235
C5	-2.350	0.235
H6	1.061	-1.454
H7	-1.061	-1.454
H8	3.257	-0.355
H9	2.431	1.316
H10	-3.257	-0.355
H11	-2.431	1.316

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3613	1.3613	2.3514	2.3514	2.0731	2.0731	3.3275	2.6247	3.3275	2.6247
C2	1.3613		2.3382	1.3267	3.5704	1.0890	2.4795	2.0878	2.1063	4.4259	3.9757
C3	1.3613	2.3382		3.5704	1.3267	2.4795	1.0890	4.4259	3.9757	2.0878	2.1063
C4	2.3514	1.3267	3.5704		4.6993	2.1243	3.8060	1.0822	1.0839	5.6374	4.9016
C5	2.3514	3.5704	1.3267	4.6993		3.8060	2.1243	5.6374	4.9016	1.0822	1.0839
H6	2.0731	1.0890	2.4795	2.1243	3.8060		2.1223	2.4553	3.0901	4.4556	4.4574
H7	2.0731	2.4795	1.0890	3.8060	2.1243	2.1223		4.4556	4.4574	2.4553	3.0901
H8	3.3275	2.0878	4.4259	1.0822	5.6374	2.4553	4.4556		1.8637	6.5136	5.9285
H9	2.6247	2.1063	3.9757	1.0839	4.9016	3.0901	4.4574	1.8637		5.9285	4.8627
H10	3.3275	4.4259	2.0878	5.6374	1.0822	4.4556	2.4553	6.5136	5.9285		1.8637
H11	2.6247	3.9757	2.1063	4.9016	1.0839	4.4574	3.0901	5.9285	4.8627	1.8637

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	122.037	O1	C2	H6	115.126
O1	C3	C5	122.037	O1	C3	H7	115.126
C2	O1	C3	118.369	C2	C4	H8	119.808
C2	C4	H9	121.473	C3	C5	H10	119.808
C3	C5	H11	121.473	C4	C2	H6	122.837
C5	C3	H7	122.837	H8	C4	H9	118.719
H10	C5	H11	118.719

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.269
2	C	0.001
3	C	0.001
4	C	-0.523
5	C	-0.523
6	H	0.202
7	H	0.202
8	H	0.224
9	H	0.231
10	H	0.224
11	H	0.231

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	-1.368	1.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.123	0.000	0.000
y	0.000	-27.354	0.000
z	0.000	0.000	-27.306

Traceless
	x	y	z
x	-6.793	0.000	0.000
y	0.000	3.360	0.000
z	0.000	0.000	3.433

Polar
3z²-r²	6.866
x²-y²	-6.768
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>	147.529
(<r²>)^1/2	12.146

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-231.156724
Energy at 298.15K	-231.162776
HF Energy	-231.156724
Nuclear repulsion energy	161.693039

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3144	7.31
2	A	3262	3141	10.29
3	A	3208	3089	12.25
4	A	3175	3056	4.43
5	A	3172	3053	1.19
6	A	3156	3039	10.07
7	A	1723	1659	92.04
8	A	1701	1638	197.66
9	A	1444	1390	1.70
10	A	1424	1371	18.14
11	A	1370	1319	69.37
12	A	1332	1282	5.28
13	A	1253	1206	290.78
14	A	1148	1105	16.70
15	A	1020	982	35.11
16	A	996	959	8.83
17	A	984	947	42.46
18	A	887	854	22.19
19	A	866	834	52.06
20	A	849	817	65.06
21	A	736	709	7.52
22	A	722	695	3.28
23	A	591	569	2.42
24	A	456	439	3.07
25	A	281	271	1.52
26	A	210	203	9.46
27	A	96	92	0.34

Unscaled Zero Point Vibrational Energy (zpe) 19663.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 18929.6 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 B3PW91/6-311G*

A	B	C
0.53922	0.10618	0.09239

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.044	-0.791	0.046
C2	1.283	-0.491	0.006
C3	-0.930	0.218	0.305
C4	1.838	0.708	-0.149
C5	-2.156	0.218	-0.198
H6	1.866	-1.401	0.105
H7	-0.561	0.974	0.996
H8	2.918	0.792	-0.152
H9	1.263	1.614	-0.300
H10	-2.860	0.988	0.092
H11	-2.484	-0.551	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3617	1.3671	2.4142	2.3531	2.0061	2.0697	3.3643	2.7593	3.3310	2.6228
C2	1.3617		2.3429	1.3300	3.5176	1.0849	2.5546	2.0837	2.1271	4.4003	3.8719
C3	1.3671	2.3429		2.8472	1.3257	3.2365	1.0883	3.9166	2.6690	2.0893	2.1048
C4	2.4142	1.3300	2.8472		4.0245	2.1239	2.6713	1.0829	1.0838	4.7127	4.5617
C5	2.3531	3.5176	1.3257	4.0245		4.3462	2.1311	5.1064	3.6948	1.0828	1.0841
H6	2.0061	1.0849	3.2365	2.1239	4.3462		3.5098	2.4454	3.1009	5.2954	4.5417
H7	2.0697	2.5546	1.0883	2.6713	2.1311	3.5098		3.6674	2.3272	2.4707	3.0939
H8	3.3643	2.0837	3.9166	1.0829	5.1064	2.4454	3.6674		1.8534	5.7863	5.6144
H9	2.7593	2.1271	2.6690	1.0838	3.6948	3.1009	2.3272	1.8534		4.1890	4.3674
H10	3.3310	4.4003	2.0893	4.7127	1.0828	5.2954	2.4707	5.7863	4.1890		1.8633
H11	2.6228	3.8719	2.1048	4.5617	1.0841	4.5417	3.0939	5.6144	4.3674	1.8633

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	127.504	O1	C2	H6	109.641
O1	C3	C5	121.810	O1	C3	H7	114.425
C2	O1	C3	118.309	C2	C4	H8	119.094
C2	C4	H9	123.271	C3	C5	H10	119.994
C3	C5	H11	121.397	C4	C2	H6	122.849
C5	C3	H7	123.670	H8	C4	H9	117.616
H10	C5	H11	118.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.277
2	C	0.004
3	C	-0.027
4	C	-0.554
5	C	-0.502
6	H	0.217
7	H	0.222
8	H	0.226
9	H	0.235
10	H	0.224
11	H	0.231

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

	x	y	z	Total
	0.341	0.673	0.286	0.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.949	-1.803	0.574
y	-1.803	-29.355	1.061
z	0.574	1.061	-32.526

Traceless
	x	y	z
x	3.991	-1.803	0.574
y	-1.803	0.382	1.061
z	0.574	1.061	-4.373

Polar
3z²-r²	-8.747
x²-y²	2.406
xy	-1.803
xz	0.574
yz	1.061

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

	x	y	z
x	10.669	0.428	0.571
y	0.428	6.541	0.185
z	0.571	0.185	4.349

<r²> (average value of r²) Å²

<r²>	130.302
(<r²>)^1/2	11.415

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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