CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-230.970864
Energy at 298.15K	-230.976945
HF Energy	-230.970864
Nuclear repulsion energy	161.473942

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3175	3.12
2	A	3298	3173	4.76
3	A	3232	3110	6.66
4	A	3198	3077	3.20
5	A	3195	3075	1.75
6	A	3182	3062	6.00
7	A	1727	1662	99.73
8	A	1703	1638	221.97
9	A	1423	1370	1.39
10	A	1406	1353	23.35
11	A	1357	1306	70.06
12	A	1318	1268	5.14
13	A	1250	1203	274.93
14	A	1138	1095	14.66
15	A	1010	972	30.90
16	A	991	954	8.69
17	A	979	942	41.26
18	A	897	863	49.48
19	A	882	849	14.47
20	A	868	835	56.40
21	A	734	707	8.34
22	A	718	691	3.99
23	A	591	568	2.40
24	A	454	436	2.84
25	A	285	274	1.02
26	A	211	203	8.31
27	A	94	90	0.30

Unscaled Zero Point Vibrational Energy (zpe) 19719.8 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 18974.4 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.53723	0.10631	0.09221

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.794	0.052
C2	1.283	-0.496	0.005
C3	-0.923	0.226	0.295
C4	1.836	0.709	-0.149
C5	-2.160	0.214	-0.194
H6	1.874	-1.406	0.096
H7	-0.543	1.007	0.959
H8	2.920	0.787	-0.158
H9	1.256	1.620	-0.286
H10	-2.854	1.002	0.087
H11	-2.503	-0.578	-0.859

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3625	1.3675	2.4168	2.3553	2.0159	2.0767	3.3678	2.7629	3.3341	2.6292
C2	1.3625		2.3392	1.3349	3.5212	1.0896	2.5496	2.0866	2.1357	4.4008	3.8838
C3	1.3675	2.3392		2.8358	1.3303	3.2453	1.0930	3.9106	2.6506	2.0916	2.1148
C4	2.4168	1.3349	2.8358		4.0271	2.1303	2.6404	1.0874	1.0882	4.7051	4.5808
C5	2.3553	3.5212	1.3303	4.0271		4.3575	2.1387	5.1131	3.6951	1.0874	1.0887
H6	2.0159	1.0896	3.2453	2.1303	4.3575		3.5230	2.4434	3.1123	5.3069	4.5560
H7	2.0767	2.5496	1.0930	2.6404	2.1387	3.5230		3.6455	2.2713	2.4704	3.1072
H8	3.3678	2.0866	3.9106	1.0874	5.1131	2.4434	3.6455		1.8658	5.7839	5.6358
H9	2.7629	2.1357	2.6506	1.0882	3.6951	3.1123	2.2713	1.8658		4.1726	4.3909
H10	3.3341	4.4008	2.0916	4.7051	1.0874	5.3069	2.4704	5.7839	4.1726		1.8746
H11	2.6292	3.8838	2.1148	4.5808	1.0887	4.5560	3.1072	5.6358	4.3909	1.8746

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	127.264	O1	C2	H6	110.096
O1	C3	C5	121.621	O1	C3	H7	114.681
C2	O1	C3	117.933	C2	C4	H8	118.596
C2	C4	H9	123.291	C3	C5	H10	119.456
C3	C5	H11	121.585	C4	C2	H6	122.632
C5	C3	H7	123.612	H8	C4	H9	118.099
H10	C5	H11	118.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.545
2	C	0.894
3	C	1.033
4	C	0.680
5	C	0.403
6	H	-0.454
7	H	-0.419
8	H	-0.383
9	H	-0.421
10	H	-0.350
11	H	-0.437

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

	x	y	z	Total
	0.326	0.603	0.222	0.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.630	-1.597	0.557
y	-1.597	-29.778	1.005
z	0.557	1.005	-33.028

Traceless
	x	y	z
x	3.773	-1.597	0.557
y	-1.597	0.551	1.005
z	0.557	1.005	-4.324

Polar
3z²-r²	-8.647
x²-y²	2.148
xy	-1.597
xz	0.557
yz	1.005

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

	x	y	z
x	11.957	0.484	0.386
y	0.484	7.820	0.026
z	0.386	0.026	6.457

<r²> (average value of r²) Å²

<r²>	130.755
(<r²>)^1/2	11.435

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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