CCCBDB calculation results Page

using model chemistry: QCISD/6-311G*

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 QCISD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-230.576478
Energy at 298.15K	-230.582530
HF Energy	-229.808315
Nuclear repulsion energy	161.354175

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 QCISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3129	10.86
2	A	3268	3129	7.05
3	A	3214	3078	12.44
4	A	3180	3045	7.26
5	A	3175	3040	0.92
6	A	3163	3028	5.56
7	A	1725	1652	87.62
8	A	1708	1635	144.40
9	A	1459	1397	2.45
10	A	1440	1379	18.79
11	A	1374	1315	53.65
12	A	1339	1282	4.23
13	A	1261	1207	254.98
14	A	1155	1106	14.86
15	A	1024	980	38.91
16	A	990	948	14.44
17	A	978	936	43.07
18	A	898	860	16.18
19	A	856	820	54.28
20	A	838	803	54.09
21	A	744	712	6.04
22	A	720	690	1.69
23	A	586	561	2.53
24	A	463	443	4.01
25	A	297	285	1.73
26	A	195	187	8.80
27	A	95	91	0.87

Unscaled Zero Point Vibrational Energy (zpe) 19706.9 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 18867.4 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 QCISD/6-311G*

A	B	C
0.49779	0.10869	0.09408

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.833	0.047
C2	1.286	-0.483	-0.016
C3	-0.924	0.173	0.357
C4	1.791	0.749	-0.146
C5	-2.121	0.248	-0.229
H6	1.908	-1.373	0.040
H7	-0.594	0.844	1.150
H8	2.868	0.874	-0.178
H9	1.175	1.637	-0.250
H10	-2.837	0.998	0.090
H11	-2.404	-0.444	-1.017

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3699	1.3767	2.4256	2.3632	2.0190	2.0829	3.3774	2.7674	3.3455	2.6237
C2	1.3699		2.3355	1.3386	3.4905	1.0870	2.5797	2.0913	2.1362	4.3821	3.8230
C3	1.3767	2.3355		2.8208	1.3340	3.2425	1.0903	3.8935	2.6299	2.0999	2.1110
C4	2.4256	1.3386	2.8208		3.9444	2.1337	2.7158	1.0849	1.0854	4.6406	4.4471
C5	2.3632	3.4905	1.3340	3.9444		4.3509	2.1421	5.0282	3.5764	1.0851	1.0861
H6	2.0190	1.0870	3.2425	2.1337	4.3509		3.5223	2.4533	3.1115	5.3047	4.5357
H7	2.0829	2.5797	1.0903	2.7158	2.1421	3.5223		3.7078	2.3908	2.4859	3.1034
H8	3.3774	2.0913	3.8935	1.0849	5.0282	2.4533	3.7078		1.8585	5.7128	5.4986
H9	2.7674	2.1362	2.6299	1.0854	3.5764	3.1115	2.3908	1.8585		4.0768	4.2103
H10	3.3455	4.3821	2.0999	4.6406	1.0851	5.3047	2.4859	5.7128	4.0768		1.8687
H11	2.6237	3.8230	2.1110	4.4471	1.0861	4.5357	3.1034	5.4986	4.2103	1.8687

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	127.150	O1	C2	H6	109.988
O1	C3	C5	121.330	O1	C3	H7	114.700
C2	O1	C3	116.496	C2	C4	H8	118.914
C2	C4	H9	123.253	C3	C5	H10	120.107
C3	C5	H11	121.105	C4	C2	H6	122.856
C5	C3	H7	123.850	H8	C4	H9	117.812
H10	C5	H11	118.780