CCCBDB calculation results Page

using model chemistry: BLYP/TZVP

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 BLYP/TZVP

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

Geometric Data calculated at BLYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-231.197799
Energy at 298.15K	-231.203722
HF Energy	-231.197799
Nuclear repulsion energy	159.859081

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3174	8.02
2	A	3181	3173	5.00
3	A	3124	3117	7.97
4	A	3099	3091	3.37
5	A	3095	3087	0.35
6	A	3078	3070	9.84
7	A	1643	1639	90.33
8	A	1618	1614	166.75
9	A	1407	1403	1.06
10	A	1388	1385	10.46
11	A	1331	1328	44.37
12	A	1298	1295	4.81
13	A	1176	1173	289.72
14	A	1097	1095	13.16
15	A	976	974	57.67
16	A	956	954	8.82
17	A	946	944	45.55
18	A	843	840	49.43
19	A	832	830	20.08
20	A	823	821	53.33
21	A	707	705	7.10
22	A	691	689	4.34
23	A	578	577	2.21
24	A	443	441	2.91
25	A	267	266	1.13
26	A	206	205	8.58
27	A	95	95	0.19

Unscaled Zero Point Vibrational Energy (zpe) 19038.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 18991.1 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 BLYP/TZVP

A	B	C
0.54322	0.10265	0.08946

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.050	-0.787	0.052
C2	1.303	-0.499	0.011
C3	-0.948	0.247	0.286
C4	1.881	0.698	-0.149
C5	-2.194	0.205	-0.191
H6	1.869	-1.423	0.112
H7	-0.567	1.043	0.929
H8	2.966	0.761	-0.153
H9	1.322	1.619	-0.296
H10	-2.901	0.986	0.077
H11	-2.532	-0.603	-0.835

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3840	1.3887	2.4443	2.3744	2.0229	2.0936	3.3961	2.7918	3.3568	2.6418
C2	1.3840		2.3870	1.3391	3.5727	1.0885	2.5918	2.0927	2.1405	4.4587	3.9284
C3	1.3887	2.3870		2.8973	1.3347	3.2793	1.0917	3.9716	2.7160	2.0985	2.1187
C4	2.4443	1.3391	2.8973		4.1047	2.1377	2.6969	1.0868	1.0869	4.7955	4.6516
C5	2.3744	3.5727	1.3347	4.1047		4.3875	2.1450	5.1896	3.7915	1.0867	1.0879
H6	2.0229	1.0885	3.2793	2.1377	4.3875		3.5615	2.4584	3.1180	5.3437	4.5755
H7	2.0936	2.5918	1.0917	2.6969	2.1450	3.5615		3.7058	2.3246	2.4847	3.1115
H8	3.3961	2.0927	3.9716	1.0868	5.1896	2.4584	3.7058		1.8595	5.8753	5.7053
H9	2.7918	2.1405	2.7160	1.0869	3.7915	3.1180	2.3246	1.8595		4.2867	4.4818
H10	3.3568	4.4587	2.0985	4.7955	1.0867	5.3437	2.4847	5.8753	4.2867		1.8694
H11	2.6418	3.9284	2.1187	4.6516	1.0879	4.5755	3.1115	5.7053	4.4818	1.8694

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	127.685	O1	C2	H6	109.215
O1	C3	C5	121.337	O1	C3	H7	114.612
C2	O1	C3	118.835	C2	C4	H8	118.863
C2	C4	H9	123.506	C3	C5	H10	119.786
C3	C5	H11	121.650	C4	C2	H6	123.090
C5	C3	H7	123.952	H8	C4	H9	117.619
H10	C5	H11	118.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.174
2	C	0.035
3	C	-0.012
4	C	-0.314
5	C	-0.253
6	H	0.115
7	H	0.114
8	H	0.120
9	H	0.132
10	H	0.115
11	H	0.122

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

	x	y	z	Total
	0.316	0.690	0.253	0.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.885	-1.688	0.492
y	-1.688	-30.190	0.973
z	0.492	0.973	-33.384

Traceless
	x	y	z
x	3.902	-1.688	0.492
y	-1.688	0.445	0.973
z	0.492	0.973	-4.347

Polar
3z²-r²	-8.693
x²-y²	2.305
xy	-1.688
xz	0.492
yz	0.973

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

	x	y	z
x	12.083	0.563	0.477
y	0.563	7.348	0.094
z	0.477	0.094	5.378

<r²> (average value of r²) Å²

<r²>	134.119
(<r²>)^1/2	11.581

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

using model chemistry: BLYP/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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