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 B3LYP/TZVP

	hartrees
Energy at 0K	-231.286148
Energy at 298.15K	-231.291903
HF Energy	-231.286148
Nuclear repulsion energy	158.868146

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3150	5.07
2	A₁	3173	3063	1.49
3	A₁	3152	3042	24.16
4	A₁	1736	1676	3.60
5	A₁	1442	1392	0.57
6	A₁	1363	1315	4.85
7	A₁	1205	1164	18.78
8	A₁	863	833	3.32
9	A₁	522	504	0.17
10	A₁	231	223	0.00
11	A₂	964	930	0.00
12	A₂	861	831	0.00
13	A₂	714	689	0.00
14	A₂	97	93	0.00
15	B₁	979	945	50.44
16	B₁	868	838	125.20
17	B₁	688	664	11.37
18	B₁	83	80	1.70
19	B₂	3263	3150	1.39
20	B₂	3172	3062	0.38
21	B₂	3144	3035	5.84
22	B₂	1684	1626	458.33
23	B₂	1428	1378	56.58
24	B₂	1340	1293	16.45
25	B₂	1210	1168	501.34
26	B₂	1037	1001	10.26
27	B₂	495	478	8.31

Unscaled Zero Point Vibrational Energy (zpe) 19486.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 18812.3 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 B3LYP/TZVP

A	B	C
1.17352	0.08363	0.07807

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.327
C2	1.176	-0.373
C3	-1.176	-0.373
C4	2.352	0.237
C5	-2.352	0.237
H6	1.068	-1.454
H7	-1.068	-1.454
H8	3.258	-0.352
H9	2.431	1.315
H10	-3.258	-0.352
H11	-2.431	1.315

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3679	1.3679	2.3540	2.3540	2.0758	2.0758	3.3279	2.6247	3.3279	2.6247
C2	1.3679		2.3511	1.3251	3.5801	1.0862	2.4899	2.0826	2.1039	4.4336	3.9824
C3	1.3679	2.3511		3.5801	1.3251	2.4899	1.0862	4.4336	3.9824	2.0826	2.1039
C4	2.3540	1.3251	3.5801		4.7046	2.1230	3.8147	1.0799	1.0815	5.6410	4.9039
C5	2.3540	3.5801	1.3251	4.7046		3.8147	2.1230	5.6410	4.9039	1.0799	1.0815
H6	2.0758	1.0862	2.4899	2.1230	3.8147		2.1350	2.4521	3.0864	4.4637	4.4619
H7	2.0758	2.4899	1.0862	3.8147	2.1230	2.1350		4.4637	4.4619	2.4521	3.0864
H8	3.3279	2.0826	4.4336	1.0799	5.6410	2.4521	4.4637		1.8603	6.5160	5.9286
H9	2.6247	2.1039	3.9824	1.0815	4.9039	3.0864	4.4619	1.8603		5.9286	4.8630
H10	3.3279	4.4336	2.0826	5.6410	1.0799	4.4637	2.4521	6.5160	5.9286		1.8603
H11	2.6247	3.9824	2.1039	4.9039	1.0815	4.4619	3.0864	5.9286	4.8630	1.8603

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	121.874	O1	C2	H6	115.046
O1	C3	C5	121.874	O1	C3	H7	115.046
C2	O1	C3	118.494	C2	C4	H8	119.632
C2	C4	H9	121.572	C3	C5	H10	119.632
C3	C5	H11	121.572	C4	C2	H6	123.080
C5	C3	H7	123.080	H8	C4	H9	118.796
H10	C5	H11	118.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.165
2	C	0.015
3	C	0.015
4	C	-0.265
5	C	-0.265
6	H	0.088
7	H	0.088
8	H	0.120
9	H	0.126
10	H	0.120
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
	0.000	0.000	-1.386	1.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.525	0.000	0.000
y	0.000	-28.023	0.000
z	0.000	0.000	-27.996

Traceless
	x	y	z
x	-6.515	0.000	0.000
y	0.000	3.237	0.000
z	0.000	0.000	3.278

Polar
3z²-r²	6.556
x²-y²	-6.502
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	4.753	0.000	0.000
y	0.000	13.289	0.000
z	0.000	0.000	6.765

<r²> (average value of r²) Å²

<r²>	148.290
(<r²>)^1/2	12.177

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-231.285916
Energy at 298.15K	-231.291983
HF Energy	-231.285916
Nuclear repulsion energy	161.364717

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3147	7.89
2	A	3259	3146	2.60
3	A	3204	3093	7.71
4	A	3174	3064	3.97
5	A	3170	3061	0.70
6	A	3156	3047	7.39
7	A	1709	1650	95.80
8	A	1683	1625	192.19
9	A	1446	1396	1.14
10	A	1427	1377	13.74
11	A	1371	1323	57.82
12	A	1336	1290	5.16
13	A	1235	1192	317.09
14	A	1138	1099	15.41
15	A	1014	979	46.24
16	A	999	964	6.94
17	A	988	954	41.00
18	A	891	860	59.37
19	A	873	843	37.99
20	A	870	840	40.69
21	A	735	709	8.12
22	A	720	695	3.43
23	A	595	574	2.27
24	A	458	442	3.16
25	A	277	267	1.28
26	A	207	200	8.91
27	A	94	91	0.30

Unscaled Zero Point Vibrational Energy (zpe) 19643.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 18963.5 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 B3LYP/TZVP

A	B	C
0.54721	0.10500	0.09149

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.047	-0.783	0.055
C2	1.289	-0.494	0.007
C3	-0.938	0.235	0.294
C4	1.855	0.698	-0.148
C5	-2.168	0.207	-0.196
H6	1.862	-1.407	0.098
H7	-0.569	1.016	0.951
H8	2.933	0.766	-0.161
H9	1.292	1.611	-0.284
H10	-2.871	0.982	0.073
H11	-2.497	-0.586	-0.854

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3678	1.3734	2.4189	2.3542	2.0092	2.0756	3.3653	2.7633	3.3303	2.6207
C2	1.3678		2.3610	1.3287	3.5335	1.0821	2.5735	2.0781	2.1248	4.4149	3.8837
C3	1.3734	2.3610		2.8654	1.3241	3.2522	1.0853	3.9337	2.6833	2.0842	2.1024
C4	2.4189	1.3287	2.8654		4.0530	2.1200	2.6804	1.0803	1.0808	4.7396	4.5918
C5	2.3542	3.5335	1.3241	4.0530		4.3516	2.1275	5.1317	3.7349	1.0804	1.0817
H6	2.0092	1.0821	3.2522	2.1200	4.3516		3.5369	2.4369	3.0952	5.3023	4.5367
H7	2.0756	2.5735	1.0853	2.6804	2.1275	3.5369		3.6828	2.3117	2.4641	3.0886
H8	3.3653	2.0781	3.9337	1.0803	5.1317	2.4369	3.6828		1.8497	5.8127	5.6384
H9	2.7633	2.1248	2.6833	1.0808	3.7349	3.0952	2.3117	1.8497		4.2253	4.4165
H10	3.3303	4.4149	2.0842	4.7396	1.0804	5.3023	2.4641	5.8127	4.2253		1.8597
H11	2.6207	3.8837	2.1024	4.5918	1.0817	4.5367	3.0886	5.6384	4.4165	1.8597

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	127.542	O1	C2	H6	109.646
O1	C3	C5	121.544	O1	C3	H7	114.662
C2	O1	C3	118.930	C2	C4	H8	118.865
C2	C4	H9	123.405	C3	C5	H10	119.826
C3	C5	H11	121.506	C4	C2	H6	122.804
C5	C3	H7	123.705	H8	C4	H9	117.717
H10	C5	H11	118.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.188
2	C	0.041
3	C	-0.013
4	C	-0.329
5	C	-0.264
6	H	0.121
7	H	0.121
8	H	0.126
9	H	0.138
10	H	0.120
11	H	0.128

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

	x	y	z	Total
	0.330	0.716	0.256	0.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.554	-1.749	0.501
y	-1.749	-29.977	1.036
z	0.501	1.036	-33.098

Traceless
	x	y	z
x	3.984	-1.749	0.501
y	-1.749	0.349	1.036
z	0.501	1.036	-4.333

Polar
3z²-r²	-8.666
x²-y²	2.423
xy	-1.749
xz	0.501
yz	1.036

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

	x	y	z
x	11.308	0.579	0.508
y	0.579	7.119	0.071
z	0.508	0.071	5.282

<r²> (average value of r²) Å²

<r²>	131.563
(<r²>)^1/2	11.470

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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