CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-230.947853
Energy at 298.15K	-230.953936
HF Energy	-230.947853
Nuclear repulsion energy	161.812333

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3158	3.79
2	A	3306	3155	6.23
3	A	3238	3090	10.20
4	A	3212	3065	1.30
5	A	3210	3063	3.44
6	A	3187	3041	10.23
7	A	1751	1671	96.14
8	A	1729	1650	183.89
9	A	1446	1380	1.38
10	A	1429	1363	30.36
11	A	1376	1313	70.39
12	A	1334	1273	4.95
13	A	1273	1215	260.79
14	A	1154	1102	16.47
15	A	1025	978	29.08
16	A	1011	965	4.11
17	A	996	951	31.19
18	A	895	854	22.17
19	A	879	839	42.60
20	A	861	821	58.12
21	A	742	708	4.28
22	A	727	694	1.46
23	A	594	567	2.43
24	A	457	436	2.43
25	A	288	275	1.62
26	A	213	203	9.17
27	A	96	92	0.29

Unscaled Zero Point Vibrational Energy (zpe) 19868.3 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 18960.3 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/6-31G**

A	B	C
0.54090	0.10655	0.09251

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.791	0.046
C2	1.282	-0.494	0.007
C3	-0.923	0.225	0.296
C4	1.835	0.707	-0.148
C5	-2.157	0.214	-0.192
H6	1.868	-1.402	0.109
H7	-0.543	0.998	0.962
H8	2.914	0.792	-0.148
H9	1.255	1.609	-0.300
H10	-2.854	0.994	0.090
H11	-2.492	-0.571	-0.860

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3606	1.3659	2.4122	2.3509	2.0095	2.0707	3.3623	2.7520	3.3282	2.6184
C2	1.3606		2.3370	1.3312	3.5164	1.0853	2.5430	2.0840	2.1258	4.3961	3.8729
C3	1.3659	2.3370		2.8349	1.3269	3.2359	1.0889	3.9043	2.6483	2.0888	2.1052
C4	2.4122	1.3312	2.8349		4.0224	2.1242	2.6404	1.0827	1.0838	4.7040	4.5676
C5	2.3509	3.5164	1.3269	4.0224		4.3477	2.1335	5.1042	3.6873	1.0827	1.0840
H6	2.0095	1.0853	3.2359	2.1242	4.3477		3.5068	2.4437	3.0999	5.2950	4.5432
H7	2.0707	2.5430	1.0889	2.6404	2.1335	3.5068		3.6366	2.2797	2.4710	3.0954
H8	3.3623	2.0840	3.9043	1.0827	5.1042	2.4437	3.6366		1.8564	5.7769	5.6210
H9	2.7520	2.1258	2.6483	1.0838	3.6873	3.0999	2.2797	1.8564		4.1729	4.3710
H10	3.3282	4.3961	2.0888	4.7040	1.0827	5.2950	2.4710	5.7769	4.1729		1.8651
H11	2.6184	3.8729	2.1052	4.5676	1.0840	4.5432	3.0954	5.6210	4.3710	1.8651

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	127.300	O1	C2	H6	109.967
O1	C3	C5	121.613	O1	C3	H7	114.559
C2	O1	C3	117.991	C2	C4	H8	119.028
C2	C4	H9	123.017	C3	C5	H10	119.845
C3	C5	H11	121.336	C4	C2	H6	122.728
C5	C3	H7	123.745	H8	C4	H9	117.939
H10	C5	H11	118.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.451
2	C	0.163
3	C	0.166
4	C	-0.353
5	C	-0.340
6	H	0.137
7	H	0.134
8	H	0.135
9	H	0.135
10	H	0.134
11	H	0.141

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

	x	y	z	Total
	0.361	0.665	0.277	0.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.631	-1.653	0.552
y	-1.653	-28.962	0.941
z	0.552	0.941	-31.865

Traceless
	x	y	z
x	3.783	-1.653	0.552
y	-1.653	0.286	0.941
z	0.552	0.941	-4.069

Polar
3z²-r²	-8.138
x²-y²	2.331
xy	-1.653
xz	0.552
yz	0.941

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

	x	y	z
x	10.340	0.324	0.618
y	0.324	6.271	0.274
z	0.618	0.274	3.608

<r²> (average value of r²) Å²

<r²>	129.755
(<r²>)^1/2	11.391

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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