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/cc-pVDZ

	hartrees
Energy at 0K	-231.211251
Energy at 298.15K	-231.217029
Nuclear repulsion energy	158.335733

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3176	4.97
2	A₁	3172	3077	1.93
3	A₁	3148	3054	24.91
4	A₁	1747	1695	4.69
5	A₁	1412	1370	0.37
6	A₁	1338	1298	5.35
7	A₁	1205	1169	18.21
8	A₁	863	837	3.37
9	A₁	521	505	0.53
10	A₁	229	222	0.02
11	A₂	963	934	0.00
12	A₂	849	824	0.00
13	A₂	716	694	0.00
14	A₂	121	117	0.00
15	B₁	974	945	35.70
16	B₁	852	827	88.37
17	B₁	686	666	4.94
18	B₁	87	85	1.21
19	B₂	3275	3176	1.31
20	B₂	3172	3077	0.40
21	B₂	3142	3047	5.78
22	B₂	1696	1645	450.35
23	B₂	1405	1362	71.05
24	B₂	1318	1279	10.39
25	B₂	1221	1185	440.45
26	B₂	1026	995	4.43
27	B₂	486	472	8.15

Unscaled Zero Point Vibrational Energy (zpe) 19449.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 18866.1 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/cc-pVDZ

A	B	C
1.15943	0.08330	0.07772

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.331
C2	1.173	-0.373
C3	-1.173	-0.373
C4	2.359	0.236
C5	-2.359	0.236
H6	1.062	-1.464
H7	-1.062	-1.464
H8	3.270	-0.361
H9	2.436	1.325
H10	-3.270	-0.361
H11	-2.436	1.325

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3679	1.3679	2.3609	2.3609	2.0854	2.0854	3.3424	2.6310	3.3424	2.6310
C2	1.3679		2.3459	1.3335	3.5842	1.0966	2.4870	2.0971	2.1163	4.4430	3.9884
C3	1.3679	2.3459		3.5842	1.3335	2.4870	1.0966	4.4430	3.9884	2.0971	2.1163
C4	2.3609	1.3335	3.5842		4.7180	2.1387	3.8203	1.0894	1.0913	5.6606	4.9169
C5	2.3609	3.5842	1.3335	4.7180		3.8203	2.1387	5.6606	4.9169	1.0894	1.0913
H6	2.0854	1.0966	2.4870	2.1387	3.8203		2.1239	2.4684	3.1092	4.4703	4.4737
H7	2.0854	2.4870	1.0966	3.8203	2.1387	2.1239		4.4703	4.4737	2.4684	3.1092
H8	3.3424	2.0971	4.4430	1.0894	5.6606	2.4684	4.4703		1.8809	6.5401	5.9498
H9	2.6310	2.1163	3.9884	1.0913	4.9169	3.1092	4.4737	1.8809		5.9498	4.8718
H10	3.3424	4.4430	2.0971	5.6606	1.0894	4.4703	2.4684	6.5401	5.9498		1.8809
H11	2.6310	3.9884	2.1163	4.9169	1.0913	4.4737	3.1092	5.9498	4.8718	1.8809

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	121.835	O1	C2	H6	115.155
O1	C3	C5	121.835	O1	C3	H7	115.155
C2	O1	C3	118.071	C2	C4	H8	119.550
C2	C4	H9	121.240	C3	C5	H10	119.550
C3	C5	H11	121.240	C4	C2	H6	123.009
C5	C3	H7	123.009	H8	C4	H9	119.209
H10	C5	H11	119.209

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.192
2	C	0.077
3	C	0.077
4	C	-0.030
5	C	-0.030
6	H	0.001
7	H	0.001
8	H	0.023
9	H	0.024
10	H	0.023
11	H	0.024

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	-1.275	1.275
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.444	0.000	0.000
y	0.000	-28.088	0.000
z	0.000	0.000	-27.756

Traceless
	x	y	z
x	-5.523	0.000	0.000
y	0.000	2.512	0.000
z	0.000	0.000	3.011

Polar
3z²-r²	6.021
x²-y²	-5.357
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	3.167	0.000	0.000
y	0.000	12.876	0.000
z	0.000	0.000	6.583

<r²> (average value of r²) Å²

<r²>	148.662
(<r²>)^1/2	12.193

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-231.210710
Energy at 298.15K	-231.216739
HF Energy	-231.210710
Nuclear repulsion energy	160.742522

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3172	4.23
2	A	3268	3170	6.30
3	A	3202	3106	9.48
4	A	3172	3077	4.49
5	A	3170	3074	1.45
6	A	3155	3060	7.58
7	A	1718	1666	91.48
8	A	1695	1645	188.47
9	A	1418	1376	0.91
10	A	1399	1357	24.38
11	A	1354	1313	60.45
12	A	1313	1274	4.18
13	A	1239	1202	289.56
14	A	1132	1098	14.24
15	A	1010	980	34.01
16	A	992	962	5.70
17	A	981	952	33.67
18	A	880	854	32.00
19	A	868	842	20.29
20	A	848	823	47.18
21	A	729	708	4.72
22	A	715	693	1.68
23	A	590	573	2.54
24	A	451	438	2.40
25	A	275	267	1.17
26	A	206	200	8.53
27	A	93	90	0.19

Unscaled Zero Point Vibrational Energy (zpe) 19572.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 18984.9 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 B3LYP/cc-pVDZ

A	B	C
0.54208	0.10444	0.09092

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.049	-0.787	0.051
C2	1.288	-0.496	0.009
C3	-0.936	0.235	0.293
C4	1.862	0.701	-0.150
C5	-2.176	0.210	-0.193
H6	1.866	-1.418	0.110
H7	-0.557	1.023	0.953
H8	2.950	0.766	-0.152
H9	1.293	1.620	-0.298
H10	-2.881	0.995	0.083
H11	-2.508	-0.592	-0.854

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3691	1.3739	2.4300	2.3619	2.0168	2.0852	3.3832	2.7770	3.3456	2.6276
C2	1.3691		2.3579	1.3370	3.5415	1.0923	2.5701	2.0928	2.1380	4.4281	3.8946
C3	1.3739	2.3579		2.8703	1.3328	3.2574	1.0956	3.9470	2.6893	2.0989	2.1151
C4	2.4300	1.3370	2.8703		4.0678	2.1349	2.6783	1.0904	1.0907	4.7572	4.6114
C5	2.3619	3.5415	1.3328	4.0678		4.3680	2.1436	5.1565	3.7456	1.0901	1.0915
H6	2.0168	1.0923	3.2574	2.1349	4.3680		3.5412	2.4521	3.1180	5.3244	4.5543
H7	2.0852	2.5701	1.0956	2.6783	2.1436	3.5412		3.6865	2.3116	2.4808	3.1115
H8	3.3832	2.0928	3.9470	1.0904	5.1565	2.4521	3.6865		1.8705	5.8401	5.6685
H9	2.7770	2.1380	2.6893	1.0907	3.7456	3.1180	2.3116	1.8705		4.2369	4.4327
H10	3.3456	4.4281	2.0989	4.7572	1.0901	5.3244	2.4808	5.8401	4.2369		1.8807
H11	2.6276	3.8946	2.1151	4.6114	1.0915	4.5543	3.1115	5.6685	4.4327	1.8807

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	127.779	O1	C2	H6	109.532
O1	C3	C5	121.519	O1	C3	H7	114.744
C2	O1	C3	118.544	C2	C4	H8	118.774
C2	C4	H9	123.124	C3	C5	H10	119.726
C3	C5	H11	121.164	C4	C2	H6	122.679
C5	C3	H7	123.652	H8	C4	H9	118.092
H10	C5	H11	119.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.204
2	C	0.094
3	C	0.079
4	C	-0.066
5	C	-0.018
6	H	0.006
7	H	0.012
8	H	0.026
9	H	0.023
10	H	0.025
11	H	0.023

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

	x	y	z	Total
	0.325	0.587	0.269	0.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.550	-1.601	0.463
y	-1.601	-29.422	0.882
z	0.463	0.882	-32.227

Traceless
	x	y	z
x	3.275	-1.601	0.463
y	-1.601	0.466	0.882
z	0.463	0.882	-3.741

Polar
3z²-r²	-7.483
x²-y²	1.873
xy	-1.601
xz	0.463
yz	0.882

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

	x	y	z
x	10.906	0.377	0.589
y	0.377	6.588	0.269
z	0.589	0.269	3.984

<r²> (average value of r²) Å²

<r²>	132.009
(<r²>)^1/2	11.490

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

using model chemistry: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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