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 HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-231.026802
Energy at 298.15K	-231.032643
HF Energy	-231.026802
Nuclear repulsion energy	159.607483

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3155	3.66
2	A₁	3187	3063	1.06
3	A₁	3162	3039	21.89
4	A₁	1756	1688	4.46
5	A₁	1432	1377	0.70
6	A₁	1356	1303	5.24
7	A₁	1222	1175	16.90
8	A₁	871	837	2.67
9	A₁	528	507	0.40
10	A₁	232	223	0.01
11	A₂	972	935	0.00
12	A₂	869	835	0.00
13	A₂	723	695	0.00
14	A₂	122	117	0.00
15	B₁	986	948	41.15
16	B₁	872	838	113.53
17	B₁	699	671	10.21
18	B₁	90	86	1.30
19	B₂	3283	3155	0.81
20	B₂	3187	3063	0.80
21	B₂	3156	3033	5.73
22	B₂	1704	1638	490.57
23	B₂	1423	1367	69.05
24	B₂	1333	1281	18.44
25	B₂	1242	1194	445.03
26	B₂	1034	994	3.66
27	B₂	491	472	7.33

Unscaled Zero Point Vibrational Energy (zpe) 19607.4 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 18844.6 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 HSEh1PBE/cc-pVTZ

A	B	C
1.18512	0.08451	0.07888

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.330
C2	1.164	-0.368
C3	-1.164	-0.368
C4	2.342	0.232
C5	-2.342	0.232
H6	1.053	-1.449
H7	-1.053	-1.449
H8	3.242	-0.365
H9	2.428	1.310
H10	-3.242	-0.365
H11	-2.428	1.310

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3568	1.3568	2.3444	2.3444	2.0671	2.0671	3.3153	2.6184	3.3153	2.6184
C2	1.3568		2.3272	1.3226	3.5569	1.0867	2.4661	2.0780	2.1008	4.4052	3.9642
C3	1.3568	2.3272		3.5569	1.3226	2.4661	1.0867	4.4052	3.9642	2.0780	2.1008
C4	2.3444	1.3226	3.5569		4.6848	2.1185	3.7886	1.0793	1.0812	5.6158	4.8908
C5	2.3444	3.5569	1.3226	4.6848		3.7886	2.1185	5.6158	4.8908	1.0793	1.0812
H6	2.0671	1.0867	2.4661	2.1185	3.7886		2.1058	2.4424	3.0824	4.4292	4.4416
H7	2.0671	2.4661	1.0867	3.7886	2.1185	2.1058		4.4292	4.4416	2.4424	3.0824
H8	3.3153	2.0780	4.4052	1.0793	5.6158	2.4424	4.4292		1.8618	6.4832	5.9119
H9	2.6184	2.1008	3.9642	1.0812	4.8908	3.0824	4.4416	1.8618		5.9119	4.8563
H10	3.3153	4.4052	2.0780	5.6158	1.0793	4.4292	2.4424	6.4832	5.9119		1.8618
H11	2.6184	3.9642	2.1008	4.8908	1.0812	4.4416	3.0824	5.9119	4.8563	1.8618

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	122.077	O1	C2	H6	115.105
O1	C3	C5	122.077	O1	C3	H7	115.105
C2	O1	C3	118.096	C2	C4	H8	119.454
C2	C4	H9	121.520	C3	C5	H10	119.454
C3	C5	H11	121.520	C4	C2	H6	122.818
C5	C3	H7	122.818	H8	C4	H9	119.026
H10	C5	H11	119.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.138
2	C	0.059
3	C	0.059
4	C	-0.321
5	C	-0.321
6	H	0.084
7	H	0.084
8	H	0.124
9	H	0.123
10	H	0.124
11	H	0.123

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	-1.236	1.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.978	0.000	0.000
y	0.000	-27.882	0.000
z	0.000	0.000	-27.580

Traceless
	x	y	z
x	-6.247	0.000	0.000
y	0.000	2.897	0.000
z	0.000	0.000	3.350

Polar
3z²-r²	6.700
x²-y²	-6.096
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	4.489	0.000	0.000
y	0.000	13.102	0.000
z	0.000	0.000	6.881

<r²> (average value of r²) Å²

<r²>	146.772
(<r²>)^1/2	12.115

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-231.026491
Energy at 298.15K	-231.032603
HF Energy	-231.026491
Nuclear repulsion energy	162.254376

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3152	3.22
2	A	3278	3150	4.64
3	A	3212	3087	7.34
4	A	3186	3063	3.07
5	A	3185	3061	1.54
6	A	3167	3044	7.37
7	A	1728	1660	95.89
8	A	1704	1638	210.79
9	A	1437	1381	1.56
10	A	1418	1363	21.38
11	A	1367	1314	73.52
12	A	1327	1276	5.18
13	A	1260	1211	282.76
14	A	1148	1103	15.50
15	A	1020	980	32.95
16	A	1008	969	5.56
17	A	996	957	35.03
18	A	896	861	46.25
19	A	885	850	20.20
20	A	869	835	57.76
21	A	742	713	7.18
22	A	728	699	3.41
23	A	596	573	2.57
24	A	458	440	2.59
25	A	284	273	1.23
26	A	214	206	8.49
27	A	96	92	0.21

Unscaled Zero Point Vibrational Energy (zpe) 19743.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 18975.6 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 HSEh1PBE/cc-pVTZ

A	B	C
0.54834	0.10687	0.09277

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.786	0.050
C2	1.279	-0.493	0.007
C3	-0.922	0.230	0.287
C4	1.834	0.701	-0.146
C5	-2.155	0.209	-0.188
H6	1.863	-1.400	0.103
H7	-0.540	1.015	0.932
H8	2.911	0.778	-0.152
H9	1.259	1.605	-0.289
H10	-2.846	0.994	0.084
H11	-2.497	-0.587	-0.835

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3572	1.3621	2.4046	2.3449	2.0060	2.0654	3.3508	2.7449	3.3181	2.6143
C2	1.3572		2.3336	1.3259	3.5109	1.0826	2.5378	2.0748	2.1194	4.3853	3.8702
C3	1.3621	2.3336		2.8294	1.3217	3.2323	1.0858	3.8970	2.6422	2.0798	2.0992
C4	2.4046	1.3259	2.8294		4.0197	2.1155	2.6264	1.0799	1.0809	4.6944	4.5708
C5	2.3449	3.5109	1.3217	4.0197		4.3387	2.1242	5.0984	3.6902	1.0799	1.0815
H6	2.0060	1.0826	3.2323	2.1155	4.3387		3.5067	2.4295	3.0899	5.2826	4.5339
H7	2.0654	2.5378	1.0858	2.6264	2.1242	3.5067		3.6253	2.2527	2.4565	3.0852
H8	3.3508	2.0748	3.8970	1.0799	5.0984	2.4295	3.6253		1.8528	5.7657	5.6195
H9	2.7449	2.1194	2.6422	1.0809	3.6902	3.0899	2.2527	1.8528		4.1667	4.3834
H10	3.3181	4.3853	2.0798	4.6944	1.0799	5.2826	2.4565	5.7657	4.1667		1.8615
H11	2.6143	3.8702	2.0992	4.5708	1.0815	4.5339	3.0852	5.6195	4.3834	1.8615

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	127.325	O1	C2	H6	110.104
O1	C3	C5	121.777	O1	C3	H7	114.600
C2	O1	C3	118.219	C2	C4	H8	118.816
C2	C4	H9	123.108	C3	C5	H10	119.660
C3	C5	H11	121.419	C4	C2	H6	122.564
C5	C3	H7	123.547	H8	C4	H9	118.062
H10	C5	H11	118.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.157
2	C	0.021
3	C	0.058
4	C	-0.340
5	C	-0.311
6	H	0.135
7	H	0.100
8	H	0.125
9	H	0.119
10	H	0.124
11	H	0.126

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

	x	y	z	Total
	0.334	0.581	0.241	0.713
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.390	-1.614	0.548
y	-1.614	-29.380	0.960
z	0.548	0.960	-32.637

Traceless
	x	y	z
x	3.618	-1.614	0.548
y	-1.614	0.633	0.960
z	0.548	0.960	-4.252

Polar
3z²-r²	-8.503
x²-y²	1.990
xy	-1.614
xz	0.548
yz	0.960

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

	x	y	z
x	11.193	0.458	0.475
y	0.458	7.084	0.135
z	0.475	0.135	5.069

<r²> (average value of r²) Å²

<r²>	129.736
(<r²>)^1/2	11.390

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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