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 B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-231.117492
Energy at 298.15K	-231.123316
Nuclear repulsion energy

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3172	4.06
2	A₁	3208	3073	2.60
3	A₁	3190	3055	16.83
4	A₁	1761	1687	2.28
5	A₁	1418	1358	1.02
6	A₁	1337	1281	4.58
7	A₁	1214	1163	15.13
8	A₁	866	830	2.98
9	A₁	519	497	0.30
10	A₁	227	218	0.01
11	A₂	970	929	0.00
12	A₂	877	840	0.00
13	A₂	719	689	0.00
14	A₂	128	123	0.00
15	B₁	976	935	46.63
16	B₁	880	843	109.37
17	B₁	693	664	12.04
18	B₁	89	85	1.17
19	B₂	3312	3172	1.09
20	B₂	3207	3072	0.39
21	B₂	3185	3051	5.98
22	B₂	1711	1639	513.91
23	B₂	1413	1353	75.32
24	B₂	1324	1268	13.62
25	B₂	1236	1184	450.03
26	B₂	1025	982	4.35
27	B₂	484	464	6.53

Unscaled Zero Point Vibrational Energy (zpe) 19638.7 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 18811.9 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 B1B95/aug-cc-pVDZ

A	B	C
1.17372	0.08406	0.07844

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.334
C2	1.165	-0.370
C3	-1.165	-0.370
C4	2.349	0.232
C5	-2.349	0.232
H6	1.051	-1.454
H7	-1.051	-1.454
H8	3.250	-0.371
H9	2.440	1.314
H10	-3.250	-0.371
H11	-2.440	1.314

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3607	1.3607	2.3515	2.3515	2.0739	2.0739	3.3256	2.6297	3.3256	2.6297
C2	1.3607		2.3299	1.3286	3.5655	1.0907	2.4671	2.0851	2.1122	4.4149	3.9788
C3	1.3607	2.3299		3.5655	1.3286	2.4671	1.0907	4.4149	3.9788	2.0851	2.1122
C4	2.3515	1.3286	3.5655		4.6987	2.1286	3.7955	1.0843	1.0859	5.6318	4.9100
C5	2.3515	3.5655	1.3286	4.6987		3.7955	2.1286	5.6318	4.9100	1.0843	1.0859
H6	2.0739	1.0907	2.4671	2.1286	3.7955		2.1017	2.4513	3.0977	4.4351	4.4555
H7	2.0739	2.4671	1.0907	3.7955	2.1286	2.1017		4.4351	4.4555	2.4513	3.0977
H8	3.3256	2.0851	4.4149	1.0843	5.6318	2.4513	4.4351		1.8704	6.5000	5.9344
H9	2.6297	2.1122	3.9788	1.0859	4.9100	3.0977	4.4555	1.8704		5.9344	4.8799
H10	3.3256	4.4149	2.0851	5.6318	1.0843	4.4351	2.4513	6.5000	5.9344		1.8704
H11	2.6297	3.9788	2.1122	4.9100	1.0859	4.4555	3.0977	5.9344	4.8799	1.8704

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	121.945	O1	C2	H6	115.114
O1	C3	C5	121.945	O1	C3	H7	115.114
C2	O1	C3	117.766	C2	C4	H8	119.227
C2	C4	H9	121.722	C3	C5	H10	119.227
C3	C5	H11	121.722	C4	C2	H6	122.941
C5	C3	H7	122.941	H8	C4	H9	119.050
H10	C5	H11	119.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.552
2	C	1.007
3	C	1.007
4	C	0.828
5	C	0.828
6	H	-0.657
7	H	-0.657
8	H	-0.369
9	H	-0.533
10	H	-0.369
11	H	-0.533

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	-1.189	1.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.033	0.000	0.000
y	0.000	13.818	0.000
z	0.000	0.000	7.486

<r²> (average value of r²) Å²

<r²>	147.697
(<r²>)^1/2	12.153

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-231.117190
Energy at 298.15K	-231.123291
HF Energy	-231.117190
Nuclear repulsion energy	161.792769

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3308	3169	3.54
2	A	3307	3168	4.80
3	A	3240	3103	6.84
4	A	3207	3072	3.31
5	A	3204	3069	1.91
6	A	3191	3056	5.66
7	A	1735	1662	105.10
8	A	1709	1637	216.08
9	A	1425	1365	1.04
10	A	1407	1347	24.48
11	A	1358	1301	68.98
12	A	1320	1264	7.09
13	A	1253	1201	276.84
14	A	1140	1092	14.61
15	A	1011	968	38.11
16	A	1000	958	6.36
17	A	983	941	33.55
18	A	899	861	49.52
19	A	885	847	14.51
20	A	870	833	56.56
21	A	735	704	7.99
22	A	719	688	3.37
23	A	587	563	2.34
24	A	452	433	2.78
25	A	298	285	1.03
26	A	211	202	8.16
27	A	95	91	0.34

Unscaled Zero Point Vibrational Energy (zpe) 19773.5 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 18941.0 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 B1B95/aug-cc-pVDZ

A	B	C
0.53858	0.10686	0.09259

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.044	-0.794	0.051
C2	1.283	-0.496	0.005
C3	-0.920	0.226	0.292
C4	1.829	0.710	-0.148
C5	-2.156	0.213	-0.191
H6	1.875	-1.403	0.096
H7	-0.536	1.007	0.949
H8	2.910	0.795	-0.158
H9	1.242	1.613	-0.284
H10	-2.846	1.003	0.087
H11	-2.501	-0.579	-0.849

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3611	1.3660	2.4108	2.3523	2.0138	2.0719	3.3615	2.7501	3.3288	2.6254
C2	1.3611		2.3354	1.3323	3.5167	1.0870	2.5405	2.0835	2.1288	4.3931	3.8800
C3	1.3660	2.3354		2.8254	1.3277	3.2405	1.0904	3.8982	2.6322	2.0871	2.1101
C4	2.4108	1.3323	2.8254		4.0163	2.1271	2.6231	1.0849	1.0857	4.6901	4.5720
C5	2.3523	3.5167	1.3277	4.0163		4.3523	2.1348	5.1001	3.6765	1.0849	1.0862
H6	2.0138	1.0870	3.2405	2.1271	4.3523		3.5133	2.4423	3.1048	5.2984	4.5520
H7	2.0719	2.5405	1.0904	2.6231	2.1348	3.5133		3.6253	2.2463	2.4662	3.1007
H8	3.3615	2.0835	3.8982	1.0849	5.1001	2.4423	3.6253		1.8627	5.7655	5.6259
H9	2.7501	2.1288	2.6322	1.0857	3.6765	3.1048	2.2463	1.8627		4.1500	4.3745
H10	3.3288	4.3931	2.0871	4.6901	1.0849	5.2984	2.4662	5.7655	4.1500		1.8705
H11	2.6254	3.8800	2.1101	4.5720	1.0862	4.5520	3.1007	5.6259	4.3745	1.8705

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	127.032	O1	C2	H6	110.189
O1	C3	C5	121.679	O1	C3	H7	114.552
C2	O1	C3	117.822	C2	C4	H8	118.715
C2	C4	H9	123.053	C3	C5	H10	119.448
C3	C5	H11	121.568	C4	C2	H6	122.772
C5	C3	H7	123.687	H8	C4	H9	118.219
H10	C5	H11	118.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.503
2	C	0.913
3	C	1.053
4	C	0.800
5	C	0.519
6	H	-0.501
7	H	-0.483
8	H	-0.430
9	H	-0.483
10	H	-0.394
11	H	-0.491

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

	x	y	z	Total
	0.332	0.611	0.221	0.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.556	-1.583	0.547
y	-1.583	-29.715	0.980
z	0.547	0.980	-32.890

Traceless
	x	y	z
x	3.747	-1.583	0.547
y	-1.583	0.508	0.980
z	0.547	0.980	-4.255

Polar
3z²-r²	-8.509
x²-y²	2.159
xy	-1.583
xz	0.547
yz	0.980

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

	x	y	z
x	11.843	0.470	0.386
y	0.470	7.764	0.031
z	0.386	0.031	6.368

<r²> (average value of r²) Å²

<r²>	130.181
(<r²>)^1/2	11.410

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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