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 B97D3/6-311G**

	hartrees
Energy at 0K	-231.116555
Energy at 298.15K	-231.122192
HF Energy	-231.116555
Nuclear repulsion energy	158.144529

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3167	11.45
2	A₁	3119	3075	0.19
3	A₁	3087	3043	39.90
4	A₁	1692	1668	4.43
5	A₁	1401	1381	0.42
6	A₁	1326	1307	5.48
7	A₁	1174	1157	18.01
8	A₁	840	828	3.31
9	A₁	512	504	0.27
10	A₁	224	221	0.01
11	A₂	929	916	0.00
12	A₂	806	794	0.00
13	A₂	695	685	0.00
14	A₂	101	99	0.00
15	B₁	942	928	53.10
16	B₁	810	799	100.10
17	B₁	662	653	9.30
18	B₁	84	83	1.48
19	B₂	3213	3167	2.79
20	B₂	3119	3074	0.03
21	B₂	3080	3036	4.96
22	B₂	1640	1616	422.21
23	B₂	1388	1368	49.78
24	B₂	1302	1284	16.15
25	B₂	1177	1160	437.59
26	B₂	1007	992	7.70
27	B₂	479	472	8.53

Unscaled Zero Point Vibrational Energy (zpe) 19010.1 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 18738.3 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 B97D3/6-311G**

A	B	C
1.15799	0.08300	0.07745

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.331
C2	1.177	-0.376
C3	-1.177	-0.376
C4	2.363	0.238
C5	-2.363	0.238
H6	1.066	-1.462
H7	-1.066	-1.462
H8	3.272	-0.354
H9	2.439	1.321
H10	-3.272	-0.354
H11	-2.439	1.321

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3731	1.3731	2.3646	2.3646	2.0859	2.0859	3.3428	2.6324	3.3428	2.6324
C2	1.3731		2.3548	1.3346	3.5929	1.0919	2.4930	2.0948	2.1145	4.4495	3.9947
C3	1.3731	2.3548		3.5929	1.3346	2.4930	1.0919	4.4495	3.9947	2.0948	2.1145
C4	2.3646	1.3346	3.5929		4.7254	2.1375	3.8273	1.0847	1.0861	5.6657	4.9224
C5	2.3646	3.5929	1.3346	4.7254		3.8273	2.1375	5.6657	4.9224	1.0847	1.0861
H6	2.0859	1.0919	2.4930	2.1375	3.8273		2.1330	2.4684	3.1031	4.4779	4.4759
H7	2.0859	2.4930	1.0919	3.8273	2.1375	2.1330		4.4779	4.4759	2.4684	3.1031
H8	3.3428	2.0948	4.4495	1.0847	5.6657	2.4684	4.4779		1.8705	6.5441	5.9515
H9	2.6324	2.1145	3.9947	1.0861	4.9224	3.1031	4.4759	1.8705		5.9515	4.8779
H10	3.3428	4.4495	2.0948	5.6657	1.0847	4.4779	2.4684	6.5441	5.9515		1.8705
H11	2.6324	3.9947	2.1145	4.9224	1.0861	4.4759	3.1031	5.9515	4.8779	1.8705

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	120.050	O1	C2	H6	118.000
O1	C3	C5	120.050	O1	C3	H7	118.000
C2	O1	C3	115.782	C2	C4	H8	119.275
C2	C4	H9	120.719	C3	C5	H10	119.275
C3	C5	H11	120.719	C4	C2	H6	121.950
C5	C3	H7	121.950	H8	C4	H9	120.006
H10	C5	H11	120.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.252
2	C	0.073
3	C	0.073
4	C	-0.272
5	C	-0.272
6	H	0.091
7	H	0.091
8	H	0.116
9	H	0.120
10	H	0.116
11	H	0.120

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	-1.292	1.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.790	0.000	0.000
y	0.000	-27.736	0.000
z	0.000	0.000	-27.652

Traceless
	x	y	z
x	-6.096	0.000	0.000
y	0.000	2.985	0.000
z	0.000	0.000	3.111

Polar
3z²-r²	6.222
x²-y²	-6.054
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	3.763	0.000	0.000
y	0.000	13.475	0.000
z	0.000	0.000	6.715

<r²> (average value of r²) Å²

<r²>	149.038
(<r²>)^1/2	12.208

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-231.117191
Energy at 298.15K	-231.123142
HF Energy	-231.117191
Nuclear repulsion energy	160.752317

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3161	9.88
2	A	3206	3160	10.31
3	A	3145	3100	12.87
4	A	3116	3072	4.76
5	A	3115	3070	0.35
6	A	3092	3048	13.50
7	A	1664	1640	83.26
8	A	1641	1618	173.50
9	A	1407	1387	1.47
10	A	1387	1367	12.35
11	A	1334	1315	50.05
12	A	1299	1281	4.74
13	A	1196	1179	282.71
14	A	1108	1092	14.07
15	A	986	972	45.42
16	A	964	950	9.70
17	A	951	937	42.93
18	A	854	841	21.51
19	A	833	821	39.57
20	A	815	803	52.23
21	A	715	705	6.36
22	A	698	688	3.38
23	A	579	570	2.59
24	A	447	441	2.84
25	A	280	276	1.38
26	A	207	204	8.84
27	A	89	88	0.25

Unscaled Zero Point Vibrational Energy (zpe) 19167.0 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 18893.0 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 B97D3/6-311G**

A	B	C
0.53053	0.10515	0.09141

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.799	0.048
C2	1.293	-0.494	0.005
C3	-0.935	0.222	0.309
C4	1.845	0.714	-0.151
C5	-2.167	0.219	-0.201
H6	1.878	-1.406	0.101
H7	-0.561	0.981	0.998
H8	2.927	0.802	-0.155
H9	1.260	1.618	-0.296
H10	-2.873	0.990	0.091
H11	-2.490	-0.553	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3739	1.3789	2.4302	2.3663	2.0175	2.0827	3.3825	2.7686	3.3464	2.6304
C2	1.3739		2.3600	1.3378	3.5392	1.0874	2.5693	2.0916	2.1335	4.4237	3.8887
C3	1.3789	2.3600		2.8605	1.3334	3.2563	1.0909	3.9326	2.6707	2.0964	2.1127
C4	2.4302	1.3378	2.8605		4.0430	2.1359	2.6799	1.0853	1.0858	4.7323	4.5771
C5	2.3663	3.5392	1.3334	4.0430		4.3695	2.1434	5.1274	3.7029	1.0853	1.0865
H6	2.0175	1.0874	3.2563	2.1359	4.3695		3.5288	2.4583	3.1118	5.3210	4.5596
H7	2.0827	2.5693	1.0909	2.6799	2.1434	3.5288		3.6783	2.3233	2.4831	3.1060
H8	3.3825	2.0916	3.9326	1.0853	5.1274	2.4583	3.6783		1.8609	5.8081	5.6323
H9	2.7686	2.1335	2.6707	1.0858	3.7029	3.1118	2.3233	1.8609		4.1983	4.3740
H10	3.3464	4.4237	2.0964	4.7323	1.0853	5.3210	2.4831	5.8081	4.1983		1.8702
H11	2.6304	3.8887	2.1127	4.5771	1.0865	4.5596	3.1060	5.6323	4.3740	1.8702

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	127.368	O1	C2	H6	109.896
O1	C3	C5	122.021	O1	C3	H7	114.352
C2	O1	C3	118.516	C2	C4	H8	119.167
C2	C4	H9	123.160	C3	C5	H10	120.015
C3	C5	H11	121.474	C4	C2	H6	122.731
C5	C3	H7	123.537	H8	C4	H9	117.663
H10	C5	H11	118.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.260
2	C	0.071
3	C	0.052
4	C	-0.304
5	C	-0.256
6	H	0.111
7	H	0.112
8	H	0.117
9	H	0.121
10	H	0.116
11	H	0.120

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

	x	y	z	Total
	0.320	0.630	0.272	0.757
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.306	-1.716	0.500
y	-1.716	-29.549	0.974
z	0.500	0.974	-32.355

Traceless
	x	y	z
x	3.646	-1.716	0.500
y	-1.716	0.282	0.974
z	0.500	0.974	-3.928

Polar
3z²-r²	-7.856
x²-y²	2.243
xy	-1.716
xz	0.500
yz	0.974

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

	x	y	z
x	11.295	0.390	0.550
y	0.390	6.795	0.212
z	0.550	0.212	4.543

<r²> (average value of r²) Å²

<r²>	131.524
(<r²>)^1/2	11.468

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

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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