CCCBDB calculation results Page

using model chemistry: LSDA/6-31G**

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 LSDA/6-31G**

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-229.943294
Energy at 298.15K	-229.949293
HF Energy	-229.943294
Nuclear repulsion energy	162.129712

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3168	0.73
2	A	3224	3164	1.63
3	A	3143	3084	5.74
4	A	3127	3068	0.63
5	A	3125	3066	7.21
6	A	3080	3022	10.27
7	A	1714	1682	103.61
8	A	1690	1658	174.33
9	A	1378	1352	2.42
10	A	1367	1342	60.99
11	A	1328	1303	85.84
12	A	1273	1249	8.95
13	A	1249	1226	149.36
14	A	1130	1109	17.68
15	A	989	970	13.22
16	A	966	948	9.78
17	A	943	925	28.60
18	A	872	855	10.04
19	A	821	806	47.95
20	A	804	789	58.68
21	A	717	703	4.96
22	A	705	692	3.01
23	A	579	569	2.19
24	A	446	438	2.05
25	A	295	290	1.98
26	A	228	224	8.12
27	A	101	100	0.14

Unscaled Zero Point Vibrational Energy (zpe) 19260.3 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 18900.1 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 LSDA/6-31G**

A	B	C
0.54297	0.10767	0.09306

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.045	-0.790	0.042
C2	1.277	-0.500	0.009
C3	-0.907	0.231	0.280
C4	1.821	0.707	-0.146
C5	-2.155	0.210	-0.177
H6	1.870	-1.415	0.122
H7	-0.496	1.030	0.915
H8	2.908	0.808	-0.134
H9	1.221	1.604	-0.317
H10	-2.849	1.005	0.100
H11	-2.508	-0.602	-0.818

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3540	1.3573	2.4000	2.3451	2.0156	2.0685	3.3620	2.7321	3.3296	2.6151
C2	1.3540		2.3193	1.3332	3.5098	1.0952	2.5115	2.0954	2.1304	4.3929	3.8755
C3	1.3573	2.3193		2.8022	1.3290	3.2317	1.1004	3.8803	2.6020	2.0978	2.1119
C4	2.4000	1.3332	2.8022		4.0074	2.1388	2.5692	1.0910	1.0931	4.6861	4.5723
C5	2.3451	3.5098	1.3290	4.0074		4.3504	2.1486	5.0980	3.6553	1.0911	1.0929
H6	2.0156	1.0952	3.2317	2.1388	4.3504		3.4935	2.4663	3.1186	5.3027	4.5501
H7	2.0685	2.5115	1.1004	2.5692	2.1486	3.4935		3.5688	2.1898	2.4896	3.1164
H8	3.3620	2.0954	3.8803	1.0910	5.0980	2.4663	3.5688		1.8740	5.7645	5.6375
H9	2.7321	2.1304	2.6020	1.0931	3.6553	3.1186	2.1898	1.8740		4.1347	4.3615
H10	3.3296	4.3929	2.0978	4.6861	1.0911	5.3027	2.4896	5.7645	4.1347		1.8821
H11	2.6151	3.8755	2.1119	4.5723	1.0929	4.5501	3.1164	5.6375	4.3615	1.8821

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	126.525	O1	C2	H6	110.316
O1	C3	C5	121.617	O1	C3	H7	114.220
C2	O1	C3	117.612	C2	C4	H8	119.281
C2	C4	H9	122.500	C3	C5	H10	119.873
C3	C5	H11	121.084	C4	C2	H6	123.157
C5	C3	H7	124.091	H8	C4	H9	118.191
H10	C5	H11	119.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.358
2	C	0.116
3	C	0.126
4	C	-0.347
5	C	-0.345
6	H	0.135
7	H	0.130
8	H	0.135
9	H	0.134
10	H	0.135
11	H	0.139

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

	x	y	z	Total
	0.352	0.569	0.239	0.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.758	-1.554	0.565
y	-1.554	-28.898	0.868
z	0.565	0.868	-32.084

Traceless
	x	y	z
x	3.733	-1.554	0.565
y	-1.554	0.523	0.868
z	0.565	0.868	-4.256

Polar
3z²-r²	-8.512
x²-y²	2.140
xy	-1.554
xz	0.565
yz	0.868

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

	x	y	z
x	10.916	0.270	0.564
y	0.270	6.417	0.300
z	0.564	0.300	3.591

<r²> (average value of r²) Å²

<r²>	129.055
(<r²>)^1/2	11.360

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

using model chemistry: LSDA/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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