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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-231.142006
Energy at 298.15K	-231.147686
HF Energy	-231.142006
Nuclear repulsion energy	158.398041

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3169	8.93
2	A₁	3122	3078	0.15
3	A₁	3091	3048	33.36
4	A₁	1692	1668	4.15
5	A₁	1407	1388	0.41
6	A₁	1330	1311	4.59
7	A₁	1176	1159	14.68
8	A₁	842	831	3.57
9	A₁	514	506	0.34
10	A₁	226	223	0.01
11	A₂	932	919	0.00
12	A₂	819	807	0.00
13	A₂	697	688	0.00
14	A₂	105	104	0.00
15	B₁	946	932	45.80
16	B₁	822	811	94.40
17	B₁	667	658	9.82
18	B₁	87	85	1.18
19	B₂	3214	3169	1.90
20	B₂	3121	3078	0.02
21	B₂	3085	3041	4.83
22	B₂	1638	1616	426.02
23	B₂	1393	1373	55.83
24	B₂	1306	1287	15.16
25	B₂	1178	1162	435.20
26	B₂	1010	996	10.20
27	B₂	483	476	8.49

Unscaled Zero Point Vibrational Energy (zpe) 19058.1 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 18791.3 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 B97D3/cc-pVTZ

A	B	C
1.16495	0.08321	0.07766

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.332
C2	1.176	-0.374
C3	-1.176	-0.374
C4	2.360	0.236
C5	-2.360	0.236
H6	1.064	-1.458
H7	-1.064	-1.458
H8	3.264	-0.359
H9	2.444	1.317
H10	-3.264	-0.359
H11	-2.444	1.317

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3712	1.3712	2.3616	2.3616	2.0819	2.0819	3.3367	2.6345	3.3367	2.6345
C2	1.3712		2.3514	1.3315	3.5875	1.0898	2.4878	2.0886	2.1130	4.4400	3.9946
C3	1.3712	2.3514		3.5875	1.3315	2.4878	1.0898	4.4400	3.9946	2.0886	2.1130
C4	2.3616	1.3315	3.5875		4.7193	2.1324	3.8191	1.0827	1.0843	5.6553	4.9234
C5	2.3616	3.5875	1.3315	4.7193		3.8191	2.1324	5.6553	4.9234	1.0827	1.0843
H6	2.0819	1.0898	2.4878	2.1324	3.8191		2.1272	2.4595	3.0986	4.4650	4.4718
H7	2.0819	2.4878	1.0898	3.8191	2.1324	2.1272		4.4650	4.4718	2.4595	3.0986
H8	3.3367	2.0886	4.4400	1.0827	5.6553	2.4595	4.4650		1.8662	6.5285	5.9489
H9	2.6345	2.1130	3.9946	1.0843	4.9234	3.0986	4.4718	1.8662		5.9489	4.8872
H10	3.3367	4.4400	2.0886	5.6553	1.0827	4.4650	2.4595	6.5285	5.9489		1.8662
H11	2.6345	3.9946	2.1130	4.9234	1.0843	4.4718	3.0986	5.9489	4.8872	1.8662

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	120.073	O1	C2	H6	117.970
O1	C3	C5	120.073	O1	C3	H7	117.970
C2	O1	C3	115.666	C2	C4	H8	119.184
C2	C4	H9	120.830	C3	C5	H10	119.184
C3	C5	H11	120.830	C4	C2	H6	121.957
C5	C3	H7	121.957	H8	C4	H9	119.986
H10	C5	H11	119.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.134
2	C	0.067
3	C	0.067
4	C	-0.289
5	C	-0.289
6	H	0.073
7	H	0.073
8	H	0.109
9	H	0.107
10	H	0.109
11	H	0.107

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	-1.181	1.181
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.832	0.000	0.000
y	0.000	-28.104	0.000
z	0.000	0.000	-27.798

Traceless
	x	y	z
x	-5.881	0.000	0.000
y	0.000	2.711	0.000
z	0.000	0.000	3.171

Polar
3z²-r²	6.341
x²-y²	-5.728
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	4.546	0.000	0.000
y	0.000	13.838	0.000
z	0.000	0.000	7.105

<r²> (average value of r²) Å²

<r²>	148.799
(<r²>)^1/2	12.198

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-231.142146
Energy at 298.15K	-231.148111
HF Energy	-231.142146
Nuclear repulsion energy	160.996953

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3163	11.83
2	A	3207	3163	3.93
3	A	3143	3099	10.13
4	A	3119	3076	4.63
5	A	3117	3073	0.29
6	A	3097	3054	10.94
7	A	1663	1640	84.55
8	A	1641	1618	180.12
9	A	1411	1391	1.27
10	A	1391	1372	14.02
11	A	1335	1317	47.95
12	A	1301	1283	4.27
13	A	1199	1182	281.35
14	A	1110	1094	12.57
15	A	988	974	47.26
16	A	967	954	9.87
17	A	954	941	37.64
18	A	856	844	27.02
19	A	842	830	30.27
20	A	821	809	48.90
21	A	716	706	6.51
22	A	699	689	4.09
23	A	581	573	2.72
24	A	448	442	2.52
25	A	277	273	1.13
26	A	207	204	8.15
27	A	89	88	0.20

Unscaled Zero Point Vibrational Energy (zpe) 19192.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 18924.0 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 B97D3/cc-pVTZ

A	B	C
0.53730	0.10517	0.09141

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.795	0.049
C2	1.292	-0.495	0.007
C3	-0.933	0.228	0.298
C4	1.848	0.709	-0.149
C5	-2.169	0.214	-0.195
H6	1.874	-1.406	0.104
H7	-0.555	1.001	0.965
H8	2.928	0.790	-0.154
H9	1.269	1.614	-0.293
H10	-2.868	0.992	0.089
H11	-2.503	-0.569	-0.866

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3720	1.3767	2.4259	2.3628	2.0163	2.0792	3.3757	2.7650	3.3399	2.6315
C2	1.3720		2.3580	1.3346	3.5386	1.0857	2.5625	2.0861	2.1298	4.4184	3.8951
C3	1.3767	2.3580		2.8576	1.3303	3.2545	1.0888	3.9282	2.6684	2.0903	2.1110
C4	2.4259	1.3346	2.8576		4.0471	2.1299	2.6644	1.0834	1.0838	4.7301	4.5909
C5	2.3628	3.5386	1.3303	4.0471		4.3660	2.1377	5.1293	3.7131	1.0834	1.0846
H6	2.0163	1.0857	3.2545	2.1299	4.3660		3.5266	2.4490	3.1052	5.3140	4.5611
H7	2.0792	2.5625	1.0888	2.6644	2.1377	3.5266		3.6643	2.2988	2.4736	3.1009
H8	3.3757	2.0861	3.9282	1.0834	5.1293	2.4490	3.6643		1.8575	5.8045	5.6436
H9	2.7650	2.1298	2.6684	1.0838	3.7131	3.1052	2.2988	1.8575		4.2009	4.3957
H10	3.3399	4.4184	2.0903	4.7301	1.0834	5.3140	2.4736	5.8045	4.2009		1.8660
H11	2.6315	3.8951	2.1110	4.5909	1.0846	4.5611	3.1009	5.6436	4.3957	1.8660

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	127.229	O1	C2	H6	110.085
O1	C3	C5	122.067	O1	C3	H7	114.316
C2	O1	C3	118.478	C2	C4	H8	119.109
C2	C4	H9	123.151	C3	C5	H10	119.906
C3	C5	H11	121.606	C4	C2	H6	122.682
C5	C3	H7	123.532	H8	C4	H9	117.732
H10	C5	H11	118.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.152
2	C	0.030
3	C	0.070
4	C	-0.308
5	C	-0.279
6	H	0.117
7	H	0.085
8	H	0.110
9	H	0.107
10	H	0.109
11	H	0.110

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

	x	y	z	Total
	0.306	0.559	0.245	0.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.635	-1.575	0.508
y	-1.575	-29.585	0.918
z	0.508	0.918	-32.488

Traceless
	x	y	z
x	3.401	-1.575	0.508
y	-1.575	0.477	0.918
z	0.508	0.918	-3.878

Polar
3z²-r²	-7.755
x²-y²	1.949
xy	-1.575
xz	0.508
yz	0.918

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

	x	y	z
x	11.773	0.409	0.473
y	0.409	7.263	0.161
z	0.473	0.161	5.197

<r²> (average value of r²) Å²

<r²>	131.498
(<r²>)^1/2	11.467

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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