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	-229.934943
Energy at 298.15K	-229.940934
HF Energy	-229.934943
Nuclear repulsion energy	162.094150

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	3227	3166	1.12
2	A	3223	3163	2.18
3	A	3147	3089	6.63
4	A	3131	3072	0.37
5	A	3129	3071	6.69
6	A	3083	3026	10.72
7	A	1717	1685	104.17
8	A	1694	1662	172.82
9	A	1391	1365	2.37
10	A	1379	1353	50.44
11	A	1336	1311	87.35
12	A	1284	1260	9.16
13	A	1255	1232	158.30
14	A	1136	1114	17.56
15	A	994	976	13.57
16	A	968	950	10.72
17	A	944	926	29.54
18	A	876	860	9.91
19	A	820	804	51.55
20	A	802	787	60.74
21	A	718	704	5.18
22	A	705	692	3.21
23	A	581	570	2.21
24	A	447	439	2.09
25	A	297	292	2.03
26	A	228	224	8.20
27	A	101	99	0.15

Unscaled Zero Point Vibrational Energy (zpe) 19305.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 18944.5 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
0.54116	0.10769	0.09310

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	-0.791	0.041
C2	1.277	-0.500	0.009
C3	-0.908	0.228	0.283
C4	1.820	0.708	-0.146
C5	-2.154	0.212	-0.179
H6	1.869	-1.415	0.121
H7	-0.498	1.021	0.927
H8	2.907	0.812	-0.135
H9	1.220	1.606	-0.318
H10	-2.849	1.005	0.102
H11	-2.507	-0.594	-0.829

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3539	1.3573	2.4005	2.3462	2.0141	2.0674	3.3635	2.7344	3.3313	2.6190
C2	1.3539		2.3190	1.3337	3.5091	1.0955	2.5113	2.0970	2.1321	4.3932	3.8767
C3	1.3573	2.3190		2.8030	1.3294	3.2302	1.1008	3.8817	2.6053	2.0993	2.1142
C4	2.4005	1.3337	2.8030		4.0054	2.1405	2.5737	1.0917	1.0938	4.6856	4.5703
C5	2.3462	3.5091	1.3294	4.0054		4.3497	2.1498	5.0967	3.6534	1.0918	1.0936
H6	2.0141	1.0955	3.2302	2.1405	4.3497		3.4906	2.4698	3.1211	5.3027	4.5524
H7	2.0674	2.5113	1.1008	2.5737	2.1498	3.4906		3.5730	2.2011	2.4921	3.1190
H8	3.3635	2.0970	3.8817	1.0917	5.0967	2.4698	3.5730		1.8740	5.7645	5.6364
H9	2.7344	2.1321	2.6053	1.0938	3.6534	3.1211	2.2011	1.8740		4.1347	4.3580
H10	3.3313	4.3932	2.0993	4.6856	1.0918	5.3027	2.4921	5.7645	4.1347		1.8819
H11	2.6190	3.8767	2.1142	4.5703	1.0936	4.5524	3.1190	5.6364	4.3580	1.8819

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	126.552	O1	C2	H6	110.185
O1	C3	C5	121.676	O1	C3	H7	114.108
C2	O1	C3	117.599	C2	C4	H8	119.335
C2	C4	H9	122.569	C3	C5	H10	119.908
C3	C5	H11	121.199	C4	C2	H6	123.260
C5	C3	H7	124.142	H8	C4	H9	118.065
H10	C5	H11	118.886

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.349
2	C	0.088
3	C	0.096
4	C	-0.435
5	C	-0.430
6	H	0.172
7	H	0.166
8	H	0.173
9	H	0.172
10	H	0.172
11	H	0.176

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

	x	y	z	Total
	0.351	0.573	0.245	0.715
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.699	-1.575	0.581
y	-1.575	-28.884	0.890
z	0.581	0.890	-32.108

Traceless
	x	y	z
x	3.797	-1.575	0.581
y	-1.575	0.520	0.890
z	0.581	0.890	-4.317

Polar
3z²-r²	-8.634
x²-y²	2.185
xy	-1.575
xz	0.581
yz	0.890

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

	x	y	z
x	10.823	0.262	0.569
y	0.262	6.349	0.303
z	0.569	0.303	3.544

<r²> (average value of r²) Å²

<r²>	129.058
(<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)