CCCBDB calculation results Page

using model chemistry: HF/daug-cc-pVTZ

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-229.809631
Energy at 298.15K
HF Energy	-229.809631
Nuclear repulsion energy	153.771679

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 HF/daug-cc-pVTZ

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

Geometric Data calculated at HF/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-229.854799
Energy at 298.15K	-229.861124
HF Energy	-229.854799
Nuclear repulsion energy	163.218138

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3398	3074	14.42
2	A	3396	3072	4.61
3	A	3358	3038	7.73
4	A	3331	3013	5.39
5	A	3311	2995	1.58
6	A	3302	2987	1.10
7	A	1849	1672	109.40
8	A	1821	1647	265.32
9	A	1566	1416	0.97
10	A	1544	1397	33.24
11	A	1474	1334	86.96
12	A	1439	1301	4.42
13	A	1356	1227	362.19
14	A	1233	1115	15.02
15	A	1120	1013	12.67
16	A	1109	1003	13.06
17	A	1101	996	69.67
18	A	1024	926	64.98
19	A	992	898	76.70
20	A	955	864	16.43
21	A	808	731	10.61
22	A	788	712	2.78
23	A	635	574	3.13
24	A	494	447	3.78
25	A	298	269	1.59
26	A	196	178	8.51
27	A	92	83	0.62

Unscaled Zero Point Vibrational Energy (zpe) 20994.0 cm^-1
Scaled (by 0.9046) 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 HF/daug-cc-pVTZ

A	B	C
0.54777	0.10777	0.09419

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.778	0.066
C2	1.272	-0.483	-0.005
C3	-0.935	0.207	0.319
C4	1.825	0.702	-0.149
C5	-2.131	0.214	-0.217
H6	1.859	-1.378	0.057
H7	-0.607	0.945	1.026
H8	2.893	0.769	-0.186
H9	1.261	1.608	-0.247
H10	-2.832	0.975	0.062
H11	-2.435	-0.533	-0.924

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3466	1.3542	2.3900	2.3311	1.9915	2.0524	3.3252	2.7349	3.2958	2.6023
C2	1.3466		2.3351	1.3157	3.4800	1.0716	2.5759	2.0561	2.1051	4.3555	3.8191
C3	1.3542	2.3351		2.8426	1.3107	3.2226	1.0739	3.9018	2.6656	2.0623	2.0836
C4	2.3900	1.3157	2.8426		3.9859	2.0904	2.7116	1.0709	1.0715	4.6690	4.5018
C5	2.3311	3.4800	1.3107	3.9859		4.3041	2.0985	5.0542	3.6669	1.0712	1.0725
H6	1.9915	1.0716	3.2226	2.0904	4.3041		3.5238	2.3953	3.0602	5.2472	4.4840
H7	2.0524	2.5759	1.0739	2.7116	2.0985	3.5238		3.7079	2.3552	2.4250	3.0545
H8	3.3252	2.0561	3.9018	1.0709	5.0542	2.3953	3.7079		1.8360	5.7335	5.5336
H9	2.7349	2.1051	2.6656	1.0715	3.6669	3.0602	2.3552	1.8360		4.1526	4.3243
H10	3.2958	4.3555	2.0623	4.6690	1.0712	5.2472	2.4250	5.7335	4.1526		1.8448
H11	2.6023	3.8191	2.0836	4.5018	1.0725	4.4840	3.0545	5.5336	4.3243	1.8448

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	127.719	O1	C2	H6	110.366
O1	C3	C5	122.029	O1	C3	H7	114.918
C2	O1	C3	119.672	C2	C4	H8	118.621
C2	C4	H9	123.412	C3	C5	H10	119.620
C3	C5	H11	121.610	C4	C2	H6	121.908
C5	C3	H7	122.986	H8	C4	H9	117.961
H10	C5	H11	118.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.486
2	C	-0.146
3	C	-0.390
4	C	-1.535
5	C	-1.767
6	H	0.712
7	H	0.925
8	H	0.414
9	H	0.880
10	H	0.491
11	H	0.901

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

	x	y	z	Total
	0.337	0.662	0.250	0.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.739	-1.719	0.556
y	-1.719	-29.970	1.167
z	0.556	1.167	-32.873

Traceless
	x	y	z
x	3.682	-1.719	0.556
y	-1.719	0.336	1.167
z	0.556	1.167	-4.018

Polar
3z²-r²	-8.037
x²-y²	2.231
xy	-1.719
xz	0.556
yz	1.167

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

	x	y	z
x	10.653	0.540	0.478
y	0.540	7.459	-0.027
z	0.478	-0.027	6.320

<r²> (average value of r²) Å²

<r²>	128.770
(<r²>)^1/2	11.348

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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