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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-231.165698
Energy at 298.15K	-231.171529
Nuclear repulsion energy	158.871293

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3308	3170	3.95
2	A₁	3204	3071	2.77
3	A₁	3187	3054	16.35
4	A₁	1756	1683	2.39
5	A₁	1424	1364	0.88
6	A₁	1348	1292	4.95
7	A₁	1216	1165	14.42
8	A₁	869	833	2.89
9	A₁	523	502	0.27
10	A₁	232	222	0.01
11	A₂	968	927	0.00
12	A₂	877	841	0.00
13	A₂	720	690	0.00
14	A₂	123	118	0.00
15	B₁	975	934	49.72
16	B₁	880	844	111.67
17	B₁	694	665	12.49
18	B₁	89	85	1.16
19	B₂	3308	3170	1.11
20	B₂	3204	3070	0.23
21	B₂	3183	3050	6.09
22	B₂	1705	1634	510.80
23	B₂	1416	1357	70.66
24	B₂	1327	1271	14.57
25	B₂	1234	1183	451.75
26	B₂	1029	986	4.85
27	B₂	488	468	6.72

Unscaled Zero Point Vibrational Energy (zpe) 19641.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 18822.8 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 mPW1PW91/aug-cc-pVDZ

A	B	C
1.16932	0.08385	0.07824

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.333
C2	1.166	-0.371
C3	-1.166	-0.371
C4	2.352	0.234
C5	-2.352	0.234
H6	1.054	-1.457
H7	-1.054	-1.457
H8	3.255	-0.369
H9	2.442	1.317
H10	-3.255	-0.369
H11	-2.442	1.317

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3622	1.3622	2.3541	2.3541	2.0773	2.0773	3.3297	2.6329	3.3297	2.6329
C2	1.3622		2.3329	1.3307	3.5700	1.0920	2.4723	2.0883	2.1156	4.4212	3.9837
C3	1.3622	2.3329		3.5700	1.3307	2.4723	1.0920	4.4212	3.9837	2.0883	2.1156
C4	2.3541	1.3307	3.5700		4.7041	2.1312	3.8029	1.0857	1.0873	5.6392	4.9149
C5	2.3541	3.5700	1.3307	4.7041		3.8029	2.1312	5.6392	4.9149	1.0857	1.0873
H6	2.0773	1.0920	2.4723	2.1312	3.8029		2.1088	2.4544	3.1018	4.4443	4.4633
H7	2.0773	2.4723	1.0920	3.8029	2.1312	2.1088		4.4443	4.4633	2.4544	3.1018
H8	3.3297	2.0883	4.4212	1.0857	5.6392	2.4544	4.4443		1.8723	6.5096	5.9412
H9	2.6329	2.1156	3.9837	1.0873	4.9149	3.1018	4.4633	1.8723		5.9412	4.8839
H10	3.3297	4.4212	2.0883	5.6392	1.0857	4.4443	2.4544	6.5096	5.9412		1.8723
H11	2.6329	3.9837	2.1156	4.9149	1.0873	4.4633	3.1018	5.9412	4.8839	1.8723

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	121.895	O1	C2	H6	115.208
O1	C3	C5	121.895	O1	C3	H7	115.208
C2	O1	C3	117.807	C2	C4	H8	119.244
C2	C4	H9	121.752	C3	C5	H10	119.244
C3	C5	H11	121.752	C4	C2	H6	122.897
C5	C3	H7	122.897	H8	C4	H9	119.004
H10	C5	H11	119.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.596
2	C	1.008
3	C	1.008
4	C	0.618
5	C	0.618
6	H	-0.570
7	H	-0.570
8	H	-0.306
9	H	-0.453
10	H	-0.306
11	H	-0.453

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	-1.193	1.193
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.435	0.000	0.000
y	0.000	-28.092	0.000
z	0.000	0.000	-27.740

Traceless
	x	y	z
x	-6.520	0.000	0.000
y	0.000	2.996	0.000
z	0.000	0.000	3.524

Polar
3z²-r²	7.048
x²-y²	-6.344
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	6.104	0.000	0.000
y	0.000	13.862	0.000
z	0.000	0.000	7.478

<r²> (average value of r²) Å²

<r²>	148.022
(<r²>)^1/2	12.166

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-231.165227
Energy at 298.15K	-231.171308
HF Energy	-231.165227
Nuclear repulsion energy	161.491084

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3166	3.59
2	A	3302	3165	4.97
3	A	3237	3102	6.94
4	A	3204	3070	3.74
5	A	3200	3067	1.53
6	A	3188	3055	5.35
7	A	1729	1657	98.78
8	A	1705	1634	222.44
9	A	1430	1370	1.37
10	A	1412	1353	23.59
11	A	1361	1305	68.72
12	A	1322	1267	4.85
13	A	1253	1201	278.83
14	A	1140	1093	14.53
15	A	1013	971	31.93
16	A	993	952	8.53
17	A	982	941	42.11
18	A	900	863	49.88
19	A	884	847	14.65
20	A	871	835	55.84
21	A	735	705	8.48
22	A	719	689	3.97
23	A	591	567	2.43
24	A	454	435	2.88
25	A	283	271	1.04
26	A	208	199	8.34
27	A	93	90	0.34

Unscaled Zero Point Vibrational Energy (zpe) 19757.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 18933.5 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.53809	0.10620	0.09218

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.793	0.051
C2	1.283	-0.495	0.006
C3	-0.925	0.226	0.296
C4	1.838	0.709	-0.149
C5	-2.160	0.214	-0.195
H6	1.873	-1.405	0.097
H7	-0.547	1.003	0.963
H8	2.921	0.784	-0.158
H9	1.260	1.619	-0.287
H10	-2.855	1.000	0.088
H11	-2.502	-0.574	-0.862

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3624	1.3675	2.4169	2.3551	2.0146	2.0758	3.3666	2.7638	3.3329	2.6295
C2	1.3624		2.3405	1.3343	3.5215	1.0884	2.5518	2.0851	2.1347	4.4005	3.8838
C3	1.3675	2.3405		2.8392	1.3297	3.2445	1.0916	3.9127	2.6563	2.0902	2.1138
C4	2.4169	1.3343	2.8392		4.0289	2.1284	2.6477	1.0863	1.0870	4.7073	4.5808
C5	2.3551	3.5215	1.3297	4.0289		4.3562	2.1367	5.1138	3.6994	1.0864	1.0875
H6	2.0146	1.0884	3.2445	2.1284	4.3562		3.5226	2.4409	3.1097	5.3047	4.5553
H7	2.0758	2.5518	1.0916	2.6477	2.1367	3.5226		3.6517	2.2826	2.4679	3.1046
H8	3.3666	2.0851	3.9127	1.0863	5.1138	2.4409	3.6517		1.8634	5.7852	5.6347
H9	2.7638	2.1347	2.6563	1.0870	3.6994	3.1097	2.2826	1.8634		4.1782	4.3924
H10	3.3329	4.4005	2.0902	4.7073	1.0864	5.3047	2.4679	5.7852	4.1782		1.8722
H11	2.6295	3.8838	2.1138	4.5808	1.0875	4.5553	3.1046	5.6347	4.3924	1.8722

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	127.326	O1	C2	H6	110.071
O1	C3	C5	121.646	O1	C3	H7	114.690
C2	O1	C3	118.037	C2	C4	H8	118.587
C2	C4	H9	123.351	C3	C5	H10	119.450
C3	C5	H11	121.639	C4	C2	H6	122.595
C5	C3	H7	123.575	H8	C4	H9	118.049
H10	C5	H11	118.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.550
2	C	0.874
3	C	1.030
4	C	0.636
5	C	0.344
6	H	-0.430
7	H	-0.399
8	H	-0.360
9	H	-0.402
10	H	-0.329
11	H	-0.414

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

	x	y	z	Total
	0.327	0.614	0.226	0.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.522	-1.593	0.560
y	-1.593	-29.690	1.007
z	0.560	1.007	-32.916

Traceless
	x	y	z
x	3.781	-1.593	0.560
y	-1.593	0.529	1.007
z	0.560	1.007	-4.310

Polar
3z²-r²	-8.620
x²-y²	2.168
xy	-1.593
xz	0.560
yz	1.007

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

	x	y	z
x	11.876	0.487	0.387
y	0.487	7.768	0.018
z	0.387	0.018	6.431

<r²> (average value of r²) Å²

<r²>	130.738
(<r²>)^1/2	11.434

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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