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 HF/Def2TZVPP

	hartrees
Energy at 0K	-229.860223
Energy at 298.15K	-229.866223
HF Energy	-229.860223
Nuclear repulsion energy	160.698994

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3403	3084	10.05
2	A₁	3331	3019	14.94
3	A₁	3307	2998	5.05
4	A₁	1879	1703	5.98
5	A₁	1564	1418	0.70
6	A₁	1471	1334	2.71
7	A₁	1319	1195	14.22
8	A₁	941	853	5.05
9	A₁	558	506	0.52
10	A₁	249	226	0.01
11	A₂	1080	979	0.00
12	A₂	996	902	0.00
13	A₂	781	708	0.00
14	A₂	87	79	0.00
15	B₁	1092	990	33.85
16	B₁	1000	906	152.68
17	B₁	770	698	10.02
18	B₁	66	60	1.50
19	B₂	3403	3084	3.93
20	B₂	3320	3009	1.17
21	B₂	3303	2993	2.43
22	B₂	1827	1656	569.96
23	B₂	1549	1404	97.31
24	B₂	1443	1308	24.21
25	B₂	1317	1194	599.89
26	B₂	1127	1022	10.73
27	B₂	529	480	9.29

Unscaled Zero Point Vibrational Energy (zpe) 20854.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 18902.3 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 HF/Def2TZVPP

A	B	C
1.20806	0.08540	0.07976

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.345
C2	1.174	-0.386
C3	-1.174	-0.386
C4	2.350	0.235
C5	-2.350	0.235
H6	1.107	-1.433
H7	-1.107	-1.433
H8	3.234	-0.336
H9	2.404	1.291
H10	-3.234	-0.336
H11	-2.404	1.291

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3830	1.3830	2.3530	2.3530	2.0943	2.0943	3.3048	2.5835	3.3048	2.5835
C2	1.3830		2.3485	1.3299	3.5789	1.0497	2.5099	2.0601	2.0791	4.4083	3.9516
C3	1.3830	2.3485		3.5789	1.3299	2.5099	1.0497	4.4083	3.9516	2.0601	2.0791
C4	2.3530	1.3299	3.5789		4.7008	2.0809	3.8385	1.0522	1.0568	5.6133	4.8703
C5	2.3530	3.5789	1.3299	4.7008		3.8385	2.0809	5.6133	4.8703	1.0522	1.0568
H6	2.0943	1.0497	2.5099	2.0809	3.8385		2.2132	2.3932	3.0171	4.4768	4.4435
H7	2.0943	2.5099	1.0497	3.8385	2.0809	2.2132		4.4768	4.4435	2.3932	3.0171
H8	3.3048	2.0601	4.4083	1.0522	5.6133	2.3932	4.4768		1.8265	6.4675	5.8681
H9	2.5835	2.0791	3.9516	1.0568	4.8703	3.0171	4.4435	1.8265		5.8681	4.8083
H10	3.3048	4.4083	2.0601	5.6133	1.0522	4.4768	2.3932	6.4675	5.8681		1.8265
H11	2.5835	3.9516	2.0791	4.8703	1.0568	4.4435	3.0171	5.8681	4.8083	1.8265

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	120.287	O1	C2	H6	118.192
O1	C3	C5	120.287	O1	C3	H7	118.192
C2	O1	C3	116.225	C2	C4	H8	119.264
C2	C4	H9	120.742	C3	C5	H10	119.264
C3	C5	H11	120.742	C4	C2	H6	121.521
C5	C3	H7	121.521	H8	C4	H9	119.994
H10	C5	H11	119.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.324
2	C	0.150
3	C	0.150
4	C	-0.201
5	C	-0.201
6	H	0.063
7	H	0.063
8	H	0.077
9	H	0.074
10	H	0.077
11	H	0.074

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	-1.417	1.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.543	0.000	0.000
y	0.000	-28.098	0.000
z	0.000	0.000	-27.676

Traceless
	x	y	z
x	-6.656	0.000	0.000
y	0.000	3.011	0.000
z	0.000	0.000	3.645

Polar
3z²-r²	7.290
x²-y²	-6.445
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	5.065	0.000	0.000
y	0.000	12.125	0.000
z	0.000	0.000	6.651

<r²> (average value of r²) Å²

<r²>	145.551
(<r²>)^1/2	12.064

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-229.860035
Energy at 298.15K	-229.866368
HF Energy	-229.860035
Nuclear repulsion energy	163.264328

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3083	15.22
2	A	3399	3081	5.20
3	A	3359	3045	9.09
4	A	3333	3021	6.48
5	A	3313	3003	1.45
6	A	3304	2995	1.18
7	A	1853	1680	107.31
8	A	1826	1655	255.71
9	A	1567	1420	1.02
10	A	1545	1401	31.27
11	A	1476	1338	86.41
12	A	1440	1305	4.34
13	A	1357	1230	363.28
14	A	1234	1119	15.83
15	A	1120	1015	12.21
16	A	1110	1006	12.11
17	A	1102	999	69.23
18	A	1022	927	66.16
19	A	992	900	77.84
20	A	955	866	16.18
21	A	810	734	9.98
22	A	789	715	2.45
23	A	635	575	3.29
24	A	495	448	3.77
25	A	298	270	1.74
26	A	196	178	8.95
27	A	92	83	0.60

Unscaled Zero Point Vibrational Energy (zpe) 21010.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19043.5 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/Def2TZVPP

A	B	C
0.54694	0.10789	0.09430

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.786	0.063
C2	1.273	-0.480	-0.009
C3	-0.934	0.194	0.332
C4	1.809	0.711	-0.149
C5	-2.119	0.222	-0.224
H6	1.868	-1.370	0.047
H7	-0.612	0.909	1.066
H8	2.876	0.794	-0.190
H9	1.232	1.609	-0.238
H10	-2.825	0.973	0.066
H11	-2.411	-0.504	-0.957

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3474	1.3551	2.3868	2.3300	1.9927	2.0515	3.3241	2.7279	3.2958	2.5989
C2	1.3474		2.3322	1.3140	3.4700	1.0715	2.5760	2.0561	2.1026	4.3480	3.8041
C3	1.3551	2.3322		2.8322	1.3092	3.2210	1.0738	3.8917	2.6492	2.0623	2.0815
C4	2.3868	1.3140	2.8322		3.9590	2.0907	2.7157	1.0708	1.0715	4.6461	4.4657
C5	2.3300	3.4700	1.3092	3.9590		4.3009	2.0993	5.0275	3.6269	1.0710	1.0724
H6	1.9927	1.0715	3.2210	2.0907	4.3009		3.5183	2.3989	3.0594	5.2447	4.4795
H7	2.0515	2.5760	1.0738	2.7157	2.0993	3.5183		3.7087	2.3645	2.4291	3.0541
H8	3.3241	2.0561	3.8917	1.0708	5.0275	2.3989	3.7087		1.8354	5.7090	5.4980
H9	2.7279	2.1026	2.6492	1.0715	3.6269	3.0594	2.3645	1.8354		4.1174	4.2730
H10	3.2958	4.3480	2.0623	4.6461	1.0710	5.2447	2.4291	5.7090	4.1174		1.8440
H11	2.5989	3.8041	2.0815	4.4657	1.0724	4.4795	3.0541	5.4980	4.2730	1.8440

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	127.480	O1	C2	H6	110.420
O1	C3	C5	121.969	O1	C3	H7	114.763
C2	O1	C3	119.302	C2	C4	H8	118.770
C2	C4	H9	123.308	C3	C5	H10	119.757
C3	C5	H11	121.530	C4	C2	H6	122.092
C5	C3	H7	123.203	H8	C4	H9	117.916
H10	C5	H11	118.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.357
2	C	0.149
3	C	0.135
4	C	-0.194
5	C	-0.181
6	H	0.082
7	H	0.081
8	H	0.069
9	H	0.062
10	H	0.077
11	H	0.077

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

	x	y	z	Total
	0.343	0.663	0.273	0.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.610	-1.825	0.530
y	-1.825	-29.902	1.183
z	0.530	1.183	-32.759

Traceless
	x	y	z
x	3.721	-1.825	0.530
y	-1.825	0.282	1.183
z	0.530	1.183	-4.003

Polar
3z²-r²	-8.005
x²-y²	2.292
xy	-1.825
xz	0.530
yz	1.183

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

	x	y	z
x	10.245	0.589	0.572
y	0.589	7.033	0.002
z	0.572	0.002	5.552

<r²> (average value of r²) Å²

<r²>	128.606
(<r²>)^1/2	11.340

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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