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/6-31G

	hartrees
Energy at 0K	-229.665367
Energy at 298.15K	-229.671329
Nuclear repulsion energy	158.771646

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3454	3119	12.36
2	A₁	3373	3046	16.34
3	A₁	3350	3024	10.21
4	A₁	1904	1720	7.74
5	A₁	1591	1437	0.52
6	A₁	1494	1349	1.94
7	A₁	1296	1170	17.03
8	A₁	922	833	3.09
9	A₁	541	489	0.49
10	A₁	236	213	0.26
11	A₂	1111	1003	0.00
12	A₂	1068	964	0.00
13	A₂	779	703	0.00
14	A₂	72	65	0.00
15	B₁	1119	1011	8.48
16	B₁	1071	967	233.72
17	B₁	767	692	0.45
18	B₁	70	63	7.30
19	B₂	3454	3118	7.48
20	B₂	3368	3041	2.09
21	B₂	3345	3020	2.09
22	B₂	1859	1679	415.25
23	B₂	1578	1425	59.28
24	B₂	1469	1326	0.80
25	B₂	1297	1171	526.90
26	B₂	1146	1034	34.90
27	B₂	523	472	7.42

Unscaled Zero Point Vibrational Energy (zpe) 21127.5 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 19076.0 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/6-31G

A	B	C
1.16398	0.08319	0.07764

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

Geometric Data calculated at HF/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.292
C2	1.200	-0.384
C3	-1.200	-0.384
C4	2.349	0.258
C5	-2.349	0.258
H6	1.121	-1.455
H7	-1.121	-1.455
H8	3.273	-0.283
H9	2.386	1.328
H10	-3.273	-0.283
H11	-2.386	1.328

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3777	1.3777	2.3495	2.3495	2.0758	2.0758	3.3234	2.6017	3.3234	2.6017
C2	1.3777		2.4008	1.3162	3.6073	1.0741	2.5565	2.0755	2.0832	4.4750	3.9746
C3	1.3777	2.4008		3.6073	1.3162	2.5565	1.0741	4.4750	3.9746	2.0755	2.0832
C4	2.3495	1.3162	3.6073		4.6984	2.1083	3.8701	1.0707	1.0710	5.6486	4.8549
C5	2.3495	3.6073	1.3162	4.6984		3.8701	2.1083	5.6486	4.8549	1.0707	1.0710
H6	2.0758	1.0741	2.5565	2.1083	3.8701		2.2417	2.4514	3.0579	4.5481	4.4777
H7	2.0758	2.5565	1.0741	3.8701	2.1083	2.2417		4.5481	4.4777	2.4514	3.0579
H8	3.3234	2.0755	4.4750	1.0707	5.6486	2.4514	4.5481		1.8391	6.5468	5.8845
H9	2.6017	2.0832	3.9746	1.0710	4.8549	3.0579	4.4777	1.8391		5.8845	4.7725
H10	3.3234	4.4750	2.0755	5.6486	1.0707	4.5481	2.4514	6.5468	5.8845		1.8391
H11	2.6017	3.9746	2.0832	4.8549	1.0710	4.4777	3.0579	5.8845	4.7725	1.8391

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	121.399	O1	C2	H6	115.139
O1	C3	C5	121.399	O1	C3	H7	115.139
C2	O1	C3	121.223	C2	C4	H8	120.461
C2	C4	H9	121.196	C3	C5	H10	120.461
C3	C5	H11	121.196	C4	C2	H6	123.462
C5	C3	H7	123.462	H8	C4	H9	118.343
H10	C5	H11	118.343

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	O	-0.746	-0.394
2	C	0.251	0.255
3	C	0.251	0.255
4	C	-0.422	-0.551
5	C	-0.422	-0.551
6	H	0.184	0.092
7	H	0.184	0.092
8	H	0.171	0.185
9	H	0.189	0.215
10	H	0.171	0.185
11	H	0.189	0.215

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	-1.916	1.916
CHELPG	0.000	0.000	-1.898	1.898
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.110	0.000	0.000
y	0.000	-26.361	0.000
z	0.000	0.000	-27.747

Traceless
	x	y	z
x	-7.056	0.000	0.000
y	0.000	4.568	0.000
z	0.000	0.000	2.488

Polar
3z²-r²	4.976
x²-y²	-7.749
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	2.283	0.000	0.000
y	0.000	11.410	0.000
z	0.000	0.000	5.995

<r²> (average value of r²) Å²

<r²>	148.394
(<r²>)^1/2	12.182

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-229.666614
Energy at 298.15K	-229.672894
HF Energy	-229.666614
Nuclear repulsion energy	161.113096

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3451	3116	12.74
2	A	3449	3114	21.18
3	A	3427	3094	3.44
4	A	3381	3053	8.25
5	A	3358	3032	0.84
6	A	3351	3026	1.22
7	A	1879	1696	111.35
8	A	1847	1668	155.51
9	A	1593	1439	3.10
10	A	1578	1425	20.83
11	A	1491	1346	27.46
12	A	1467	1325	4.55
13	A	1348	1217	351.05
14	A	1236	1116	13.53
15	A	1138	1028	8.00
16	A	1129	1020	2.88
17	A	1110	1002	88.58
18	A	1085	980	92.81
19	A	1063	959	121.41
20	A	923	834	17.40
21	A	804	726	5.56
22	A	781	705	0.66
23	A	635	573	3.74
24	A	485	438	5.43
25	A	279	252	2.97
26	A	188	170	15.40
27	A	83	75	0.95

Unscaled Zero Point Vibrational Energy (zpe) 21279.4 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 19213.2 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/6-31G

A	B	C
0.55196	0.10325	0.09092

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.761	0.069
C2	1.308	-0.492	0.000
C3	-0.972	0.230	0.324
C4	1.869	0.693	-0.153
C5	-2.169	0.199	-0.223
H6	1.862	-1.403	0.078
H7	-0.652	0.976	1.026
H8	2.936	0.772	-0.188
H9	1.308	1.599	-0.265
H10	-2.902	0.937	0.031
H11	-2.442	-0.568	-0.919

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3767	1.3842	2.4106	2.3527	2.0076	2.0755	3.3586	2.7389	3.3277	2.6035
C2	1.3767		2.4135	1.3203	3.5514	1.0688	2.6547	2.0704	2.1080	4.4459	3.8612
C3	1.3842	2.4135		2.9180	1.3158	3.2799	1.0729	3.9788	2.7239	2.0760	2.0836
C4	2.4106	1.3203	2.9180		4.0684	2.1087	2.7973	1.0706	1.0715	4.7808	4.5561
C5	2.3527	3.5514	1.3158	4.0684		4.3474	2.1125	5.1370	3.7483	1.0711	1.0712
H6	2.0076	1.0688	3.2799	2.1087	4.3474		3.5881	2.4410	3.0719	5.3076	4.4957
H7	2.0755	2.6547	1.0729	2.7973	2.1125	3.5881		3.7932	2.4278	2.4604	3.0608
H8	3.3586	2.0704	3.9788	1.0706	5.1370	2.4410	3.7932		1.8275	5.8445	5.5903
H9	2.7389	2.1080	2.7239	1.0715	3.7483	3.0719	2.4278	1.8275		4.2720	4.3799
H10	3.3277	4.4459	2.0760	4.7808	1.0711	5.3076	2.4604	5.8445	4.2720		1.8384
H11	2.6035	3.8612	2.0836	4.5561	1.0712	4.4957	3.0608	5.5903	4.3799	1.8384

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	126.698	O1	C2	H6	109.718
O1	C3	C5	121.213	O1	C3	H7	114.688
C2	O1	C3	121.889	C2	C4	H8	119.619
C2	C4	H9	123.271	C3	C5	H10	120.515
C3	C5	H11	121.261	C4	C2	H6	123.579
C5	C3	H7	124.034	H8	C4	H9	117.101
H10	C5	H11	118.218

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.748
2	C	0.237
3	C	0.224
4	C	-0.433
5	C	-0.398
6	H	0.207
7	H	0.195
8	H	0.176
9	H	0.179
10	H	0.172
11	H	0.189

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

	x	y	z	Total
	0.469	1.243	0.324	1.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.247	-2.157	0.522
y	-2.157	-30.299	1.148
z	0.522	1.148	-32.466

Traceless
	x	y	z
x	5.135	-2.157	0.522
y	-2.157	-0.942	1.148
z	0.522	1.148	-4.193

Polar
3z²-r²	-8.386
x²-y²	4.052
xy	-2.157
xz	0.522
yz	1.148

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

	x	y	z
x	9.464	0.523	0.821
y	0.523	5.980	0.289
z	0.821	0.289	3.285

<r²> (average value of r²) Å²

<r²>	132.178
(<r²>)^1/2	11.497

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

using model chemistry: HF/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: HF/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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