CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-231.229005
Energy at 298.15K	-231.235040
HF Energy	-231.229005
Nuclear repulsion energy	160.693354

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3174	6.64
2	A	3270	3173	3.39
3	A	3210	3115	6.55
4	A	3178	3084	5.53
5	A	3173	3080	0.92
6	A	3163	3070	3.87
7	A	1704	1653	98.47
8	A	1680	1630	207.25
9	A	1427	1385	1.19
10	A	1409	1368	18.38
11	A	1355	1315	56.75
12	A	1319	1280	4.50
13	A	1229	1193	298.60
14	A	1127	1094	12.63
15	A	1006	976	43.39
16	A	982	953	9.09
17	A	972	943	42.90
18	A	896	869	48.56
19	A	870	844	31.88
20	A	867	841	38.02
21	A	726	705	8.23
22	A	709	688	3.95
23	A	590	573	2.48
24	A	451	438	2.82
25	A	277	269	0.96
26	A	202	196	8.36
27	A	92	90	0.27

Unscaled Zero Point Vibrational Energy (zpe) 19577.1 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 18997.7 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.54212	0.10434	0.09079

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.048	-0.787	0.053
C2	1.291	-0.498	0.009
C3	-0.936	0.237	0.290
C4	1.861	0.702	-0.149
C5	-2.178	0.208	-0.193
H6	1.871	-1.416	0.104
H7	-0.559	1.026	0.944
H8	2.947	0.766	-0.158
H9	1.296	1.621	-0.290
H10	-2.878	0.995	0.080
H11	-2.519	-0.593	-0.847

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3711	1.3759	2.4295	2.3637	2.0198	2.0842	3.3800	2.7790	3.3440	2.6365
C2	1.3711		2.3623	1.3376	3.5463	1.0894	2.5734	2.0892	2.1399	4.4289	3.9063
C3	1.3759	2.3623		2.8692	1.3330	3.2624	1.0920	3.9441	2.6898	2.0949	2.1183
C4	2.4295	1.3376	2.8692		4.0692	2.1328	2.6750	1.0877	1.0878	4.7531	4.6202
C5	2.3637	3.5463	1.3330	4.0692		4.3722	2.1407	5.1551	3.7517	1.0877	1.0888
H6	2.0198	1.0894	3.2624	2.1328	4.3722		3.5458	2.4465	3.1156	5.3252	4.5659
H7	2.0842	2.5734	1.0920	2.6750	2.1407	3.5458		3.6839	2.3058	2.4744	3.1096
H8	3.3800	2.0892	3.9441	1.0877	5.1551	2.4465	3.6839		1.8637	5.8337	5.6739
H9	2.7790	2.1399	2.6898	1.0878	3.7517	3.1156	2.3058	1.8637		4.2366	4.4460
H10	3.3440	4.4289	2.0949	4.7531	1.0877	5.3252	2.4744	5.8337	4.2366		1.8734
H11	2.6365	3.9063	2.1183	4.6202	1.0888	4.5659	3.1096	5.6739	4.4460	1.8734

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	127.508	O1	C2	H6	109.817
O1	C3	C5	121.506	O1	C3	H7	114.750
C2	O1	C3	118.628	C2	C4	H8	118.588
C2	C4	H9	123.513	C3	C5	H10	119.519
C3	C5	H11	121.683	C4	C2	H6	122.665
C5	C3	H7	123.651	H8	C4	H9	117.888
H10	C5	H11	118.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.473
2	C	0.976
3	C	1.116
4	C	0.977
5	C	0.693
6	H	-0.601
7	H	-0.555
8	H	-0.515
9	H	-0.560
10	H	-0.478
11	H	-0.581

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

	x	y	z	Total
	0.324	0.631	0.225	0.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.023	-1.572	0.526
y	-1.572	-30.107	0.959
z	0.526	0.959	-33.235

Traceless
	x	y	z
x	3.648	-1.572	0.526
y	-1.572	0.522	0.959
z	0.526	0.959	-4.170

Polar
3z²-r²	-8.340
x²-y²	2.084
xy	-1.572
xz	0.526
yz	0.959

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

	x	y	z
x	12.224	0.516	0.388
y	0.516	7.919	0.027
z	0.388	0.027	6.525

<r²> (average value of r²) Å²

<r²>	132.572
(<r²>)^1/2	11.514

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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