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 B1B95/6-31G**

	hartrees
Energy at 0K	-231.095623
Energy at 298.15K	-231.101390
Nuclear repulsion energy	159.199556

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3159	5.54
2	A₁	3211	3066	0.89
3	A₁	3174	3031	29.97
4	A₁	1777	1697	4.48
5	A₁	1436	1371	0.21
6	A₁	1358	1296	5.40
7	A₁	1223	1168	21.72
8	A₁	869	830	2.10
9	A₁	522	499	0.48
10	A₁	228	218	0.00
11	A₂	974	930	0.00
12	A₂	852	813	0.00
13	A₂	720	688	0.00
14	A₂	117	112	0.00
15	B₁	984	940	36.62
16	B₁	855	816	109.21
17	B₁	690	659	4.33
18	B₁	86	82	1.53
19	B₂	3309	3159	1.66
20	B₂	3211	3065	0.68
21	B₂	3169	3026	5.77
22	B₂	1730	1652	449.12
23	B₂	1431	1367	79.05
24	B₂	1337	1277	16.39
25	B₂	1255	1198	398.56
26	B₂	1030	984	2.11
27	B₂	485	463	6.68

Unscaled Zero Point Vibrational Energy (zpe) 19671.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18781.9 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 B1B95/6-31G**

A	B	C
1.17656	0.08409	0.07848

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.328
C2	1.167	-0.371
C3	-1.167	-0.371
C4	2.348	0.235
C5	-2.348	0.235
H6	1.058	-1.454
H7	-1.058	-1.454
H8	3.252	-0.357
H9	2.429	1.314
H10	-3.252	-0.357
H11	-2.429	1.314

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3606	1.3606	2.3496	2.3496	2.0721	2.0721	3.3235	2.6217	3.3235	2.6217
C2	1.3606		2.3349	1.3267	3.5670	1.0883	2.4749	2.0848	2.1050	4.4196	3.9717
C3	1.3606	2.3349		3.5670	1.3267	2.4749	1.0883	4.4196	3.9717	2.0848	2.1050
C4	2.3496	1.3267	3.5670		4.6955	2.1248	3.8014	1.0808	1.0823	5.6311	4.8974
C5	2.3496	3.5670	1.3267	4.6955		3.8014	2.1248	5.6311	4.8974	1.0808	1.0823
H6	2.0721	1.0883	2.4749	2.1248	3.8014		2.1160	2.4530	3.0888	4.4475	4.4521
H7	2.0721	2.4749	1.0883	3.8014	2.1248	2.1160		4.4475	4.4521	2.4530	3.0888
H8	3.3235	2.0848	4.4196	1.0808	5.6311	2.4530	4.4475		1.8627	6.5043	5.9220
H9	2.6217	2.1050	3.9717	1.0823	4.8974	3.0888	4.4521	1.8627		5.9220	4.8584
H10	3.3235	4.4196	2.0848	5.6311	1.0808	4.4475	2.4530	6.5043	5.9220		1.8627
H11	2.6217	3.9717	2.1050	4.8974	1.0823	4.4521	3.0888	5.9220	4.8584	1.8627

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	121.931	O1	C2	H6	115.132
O1	C3	C5	121.931	O1	C3	H7	115.132
C2	O1	C3	118.192	C2	C4	H8	119.633
C2	C4	H9	121.480	C3	C5	H10	119.633
C3	C5	H11	121.480	C4	C2	H6	122.937
C5	C3	H7	122.937	H8	C4	H9	118.888
H10	C5	H11	118.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.445
2	C	0.194
3	C	0.194
4	C	-0.337
5	C	-0.337
6	H	0.113
7	H	0.113
8	H	0.122
9	H	0.130
10	H	0.122
11	H	0.130

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	-1.311	1.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.045	0.000	0.000
y	0.000	-27.061	0.000
z	0.000	0.000	-27.111

Traceless
	x	y	z
x	-5.960	0.000	0.000
y	0.000	3.017	0.000
z	0.000	0.000	2.942

Polar
3z²-r²	5.884
x²-y²	-5.985
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	2.774	0.000	0.000
y	0.000	12.312	0.000
z	0.000	0.000	6.232

<r²> (average value of r²) Å²

<r²>	146.959
(<r²>)^1/2	12.123

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-231.083948
Energy at 298.15K	-231.090039
HF Energy	-231.083948
Nuclear repulsion energy	162.046184

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3317	3167	5.03
2	A	3314	3164	7.76
3	A	3252	3105	11.18
4	A	3225	3079	1.53
5	A	3222	3076	3.41
6	A	3198	3054	10.44
7	A	1761	1681	99.23
8	A	1737	1659	178.25
9	A	1457	1391	0.62
10	A	1441	1376	31.06
11	A	1383	1320	69.84
12	A	1346	1285	6.64
13	A	1278	1220	263.51
14	A	1160	1108	16.56
15	A	1027	981	31.90
16	A	1018	972	3.70
17	A	1000	955	27.56
18	A	898	858	19.63
19	A	880	840	45.53
20	A	860	821	59.36
21	A	742	709	4.02
22	A	727	694	1.38
23	A	589	563	2.37
24	A	454	433	2.53
25	A	293	280	1.53
26	A	213	203	9.01
27	A	97	92	0.32

Unscaled Zero Point Vibrational Energy (zpe) 19943.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 19042.4 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 B1B95/6-31G**

A	B	C
0.54012	0.10704	0.09287

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.044	-0.793	0.045
C2	1.281	-0.493	0.005
C3	-0.921	0.221	0.297
C4	1.828	0.709	-0.148
C5	-2.153	0.216	-0.191
H6	1.868	-1.399	0.107
H7	-0.538	0.988	0.966
H8	2.905	0.803	-0.148
H9	1.241	1.606	-0.297
H10	-2.848	0.994	0.091
H11	-2.491	-0.564	-0.862

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3595	1.3646	2.4076	2.3497	2.0064	2.0653	3.3588	2.7432	3.3258	2.6197
C2	1.3595		2.3338	1.3293	3.5121	1.0833	2.5354	2.0833	2.1215	4.3902	3.8713
C3	1.3646	2.3338		2.8268	1.3250	3.2309	1.0872	3.8953	2.6352	2.0866	2.1034
C4	2.4076	1.3293	2.8268		4.0110	2.1230	2.6297	1.0813	1.0825	4.6907	4.5583
C5	2.3497	3.5121	1.3250	4.0110		4.3429	2.1314	5.0917	3.6688	1.0814	1.0826
H6	2.0064	1.0833	3.2309	2.1230	4.3429		3.4964	2.4470	3.0958	5.2884	4.5424
H7	2.0653	2.5354	1.0872	2.6297	2.1314	3.4964		3.6234	2.2675	2.4702	3.0924
H8	3.3588	2.0833	3.8953	1.0813	5.0917	2.4470	3.6234		1.8535	5.7612	5.6116
H9	2.7432	2.1215	2.6352	1.0825	3.6688	3.0958	2.2675	1.8535		4.1528	4.3535
H10	3.3258	4.3902	2.0866	4.6907	1.0814	5.2884	2.4702	5.7612	4.1528		1.8611
H11	2.6197	3.8713	2.1034	4.5583	1.0826	4.5424	3.0924	5.6116	4.3535	1.8611

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	127.122	O1	C2	H6	109.921
O1	C3	C5	121.757	O1	C3	H7	114.310
C2	O1	C3	117.903	C2	C4	H8	119.234
C2	C4	H9	122.876	C3	C5	H10	119.905
C3	C5	H11	121.443	C4	C2	H6	122.952
C5	C3	H7	123.854	H8	C4	H9	117.875
H10	C5	H11	118.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.447
2	C	0.136
3	C	0.136
4	C	-0.431
5	C	-0.415
6	H	0.171
7	H	0.167
8	H	0.170
9	H	0.171
10	H	0.168
11	H	0.175

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

	x	y	z	Total
	0.361	0.675	0.276	0.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.527	-1.650	0.553
y	-1.650	-28.935	0.934
z	0.553	0.934	-31.779

Traceless
	x	y	z
x	3.830	-1.650	0.553
y	-1.650	0.218	0.934
z	0.553	0.934	-4.048

Polar
3z²-r²	-8.097
x²-y²	2.408
xy	-1.650
xz	0.553
yz	0.934

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

	x	y	z
x	10.167	0.306	0.620
y	0.306	6.182	0.278
z	0.620	0.278	3.530

<r²> (average value of r²) Å²

<r²>	129.288
(<r²>)^1/2	11.370

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

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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