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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-230.918741
Energy at 298.15K	-230.924403
Nuclear repulsion energy	157.603153

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3201	3.30
2	A₁	3112	3094	0.35
3	A₁	3072	3054	28.11
4	A₁	1698	1688	4.18
5	A₁	1358	1351	0.49
6	A₁	1290	1282	6.61
7	A₁	1170	1163	18.76
8	A₁	835	830	2.18
9	A₁	509	506	0.39
10	A₁	222	221	0.03
11	A₂	924	919	0.00
12	A₂	795	790	0.00
13	A₂	695	690	0.00
14	A₂	129	128	0.00
15	B₁	934	929	39.55
16	B₁	799	794	83.14
17	B₁	658	654	6.78
18	B₁	92	92	0.92
19	B₂	3219	3201	0.46
20	B₂	3112	3094	1.64
21	B₂	3069	3051	5.31
22	B₂	1646	1636	436.77
23	B₂	1353	1345	63.36
24	B₂	1273	1266	12.63
25	B₂	1194	1187	368.10
26	B₂	987	982	1.78
27	B₂	471	468	7.09

Unscaled Zero Point Vibrational Energy (zpe) 18916.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18806.5 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 PBEPBE/cc-pVDZ

A	B	C
1.14445	0.08269	0.07712

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.337
C2	1.174	-0.375
C3	-1.174	-0.375
C4	2.369	0.236
C5	-2.369	0.236
H6	1.056	-1.474
H7	-1.056	-1.474
H8	3.283	-0.370
H9	2.450	1.331
H10	-3.283	-0.370
H11	-2.450	1.331

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3727	1.3727	2.3713	2.3713	2.0959	2.0959	3.3584	2.6445	3.3584	2.6445
C2	1.3727		2.3477	1.3423	3.5953	1.1051	2.4860	2.1094	2.1308	4.4571	4.0057
C3	1.3727	2.3477		3.5953	1.3423	2.4860	1.1051	4.4571	4.0057	2.1094	2.1308
C4	2.3713	1.3423	3.5953		4.7384	2.1555	3.8282	1.0963	1.0985	5.6848	4.9425
C5	2.3713	3.5953	1.3423	4.7384		3.8282	2.1555	5.6848	4.9425	1.0963	1.0985
H6	2.0959	1.1051	2.4860	2.1555	3.8282		2.1123	2.4857	3.1323	4.4777	4.4904
H7	2.0959	2.4860	1.1051	3.8282	2.1555	2.1123		4.4777	4.4904	2.4857	3.1323
H8	3.3584	2.1094	4.4571	1.0963	5.6848	2.4857	4.4777		1.8938	6.5665	5.9806
H9	2.6445	2.1308	4.0057	1.0985	4.9425	3.1323	4.4904	1.8938		5.9806	4.9008
H10	3.3584	4.4571	2.1094	5.6848	1.0963	4.4777	2.4857	6.5665	5.9806		1.8938
H11	2.6445	4.0057	2.1308	4.9425	1.0985	4.4904	3.1323	5.9806	4.9008	1.8938

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	121.717	O1	C2	H6	115.111
O1	C3	C5	121.717	O1	C3	H7	115.111
C2	O1	C3	117.553	C2	C4	H8	119.425
C2	C4	H9	121.298	C3	C5	H10	119.425
C3	C5	H11	121.298	C4	C2	H6	123.172
C5	C3	H7	123.172	H8	C4	H9	119.277
H10	C5	H11	119.277

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.152
2	C	0.053
3	C	0.053
4	C	-0.058
5	C	-0.058
6	H	0.011
7	H	0.011
8	H	0.035
9	H	0.034
10	H	0.035
11	H	0.034

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	-1.175	1.175
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.539	0.000	0.000
y	0.000	-28.083	0.000
z	0.000	0.000	-27.728

Traceless
	x	y	z
x	-5.634	0.000	0.000
y	0.000	2.551	0.000
z	0.000	0.000	3.083

Polar
3z²-r²	6.166
x²-y²	-5.456
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	3.224	0.000	0.000
y	0.000	13.560	0.000
z	0.000	0.000	6.756

<r²> (average value of r²) Å²

<r²>	149.714
(<r²>)^1/2	12.236

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-230.918273
Energy at 298.15K	-230.924171
HF Energy	-230.918273
Nuclear repulsion energy	160.031452

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3195	2.57
2	A	3209	3191	4.45
3	A	3133	3115	8.23
4	A	3108	3090	1.51
5	A	3107	3089	3.03
6	A	3081	3064	10.43
7	A	1667	1658	84.67
8	A	1646	1637	185.18
9	A	1365	1357	1.16
10	A	1346	1339	22.95
11	A	1310	1303	60.25
12	A	1266	1259	4.42
13	A	1201	1194	247.81
14	A	1098	1092	13.67
15	A	976	970	23.07
16	A	951	946	9.11
17	A	938	933	34.93
18	A	851	846	14.08
19	A	817	812	32.27
20	A	794	790	45.63
21	A	705	700	4.23
22	A	689	685	2.59
23	A	573	569	2.16
24	A	436	433	2.01
25	A	270	268	1.16
26	A	210	209	7.93
27	A	93	93	0.10

Unscaled Zero Point Vibrational Energy (zpe) 19027.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18916.7 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 PBEPBE/cc-pVDZ

A	B	C
0.53739	0.10385	0.09013

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.052	-0.794	0.046
C2	1.291	-0.501	0.012
C3	-0.931	0.242	0.283
C4	1.868	0.704	-0.149
C5	-2.188	0.211	-0.184
H6	1.870	-1.430	0.123
H7	-0.532	1.047	0.924
H8	2.963	0.770	-0.140
H9	1.293	1.626	-0.310
H10	-2.889	1.008	0.094
H11	-2.536	-0.608	-0.828

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3749	1.3787	2.4422	2.3720	2.0256	2.0954	3.4012	2.7909	3.3612	2.6400
C2	1.3749		2.3584	1.3455	3.5570	1.1002	2.5596	2.1057	2.1514	4.4450	3.9200
C3	1.3787	2.3584		2.8688	1.3415	3.2656	1.1040	3.9521	2.6856	2.1111	2.1291
C4	2.4422	1.3455	2.8688		4.0857	2.1517	2.6505	1.0974	1.0983	4.7724	4.6449
C5	2.3720	3.5570	1.3415	4.0857		4.3880	2.1608	5.1816	3.7598	1.0971	1.0987
H6	2.0256	1.1002	3.2656	2.1517	4.3880		3.5424	2.4713	3.1403	5.3470	4.5815
H7	2.0954	2.5596	1.1040	2.6505	2.1608	3.5424		3.6636	2.2778	2.4989	3.1346
H8	3.4012	2.1057	3.9521	1.0974	5.1816	2.4713	3.6636		1.8842	5.8614	5.7108
H9	2.7909	2.1514	2.6856	1.0983	3.7598	3.1403	2.2778	1.8842		4.2467	4.4633
H10	3.3612	4.4450	2.1111	4.7724	1.0971	5.3470	2.4989	5.8614	4.2467		1.8941
H11	2.6400	3.9200	2.1291	4.6449	1.0987	4.5815	3.1346	5.7108	4.4633	1.8941

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	127.722	O1	C2	H6	109.351
O1	C3	C5	121.375	O1	C3	H7	114.675
C2	O1	C3	117.848	C2	C4	H8	118.721
C2	C4	H9	123.051	C3	C5	H10	119.594
C3	C5	H11	121.180	C4	C2	H6	122.918
C5	C3	H7	123.860	H8	C4	H9	118.216
H10	C5	H11	119.218

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.164
2	C	0.065
3	C	0.054
4	C	-0.089
5	C	-0.045
6	H	0.016
7	H	0.022
8	H	0.037
9	H	0.035
10	H	0.036
11	H	0.033

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

	x	y	z	Total
	0.308	0.517	0.252	0.653
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.562	-1.534	0.492
y	-1.534	-29.270	0.850
z	0.492	0.850	-32.384

Traceless
	x	y	z
x	3.264	-1.534	0.492
y	-1.534	0.703	0.850
z	0.492	0.850	-3.968

Polar
3z²-r²	-7.935
x²-y²	1.707
xy	-1.534
xz	0.492
yz	0.850

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

	x	y	z
x	11.511	0.345	0.549
y	0.345	6.748	0.281
z	0.549	0.281	4.016

<r²> (average value of r²) Å²

<r²>	132.874
(<r²>)^1/2	11.527

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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