CCCBDB calculation results Page

using model chemistry: PBE1PBE/3-21G*

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 PBE1PBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-229.653681
Energy at 298.15K	-229.659753
HF Energy	-229.653681
Nuclear repulsion energy	160.182699

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3173	2.55
2	A	3299	3166	6.20
3	A	3244	3114	7.04
4	A	3214	3085	0.81
5	A	3209	3080	3.25
6	A	3185	3057	7.94
7	A	1738	1668	86.19
8	A	1710	1642	151.31
9	A	1488	1428	7.80
10	A	1469	1410	12.26
11	A	1388	1332	20.77
12	A	1358	1303	3.00
13	A	1246	1196	279.44
14	A	1148	1102	12.95
15	A	1037	995	59.92
16	A	1028	987	3.66
17	A	1019	978	32.51
18	A	935	898	87.45
19	A	922	885	97.04
20	A	864	829	8.00
21	A	747	717	3.52
22	A	726	697	1.89
23	A	599	575	3.19
24	A	448	430	2.65
25	A	277	266	2.62
26	A	205	197	10.23
27	A	88	84	0.36

Unscaled Zero Point Vibrational Energy (zpe) 19947.5 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 19145.6 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 PBE1PBE/3-21G*

A	B	C
0.53858	0.10360	0.09013

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.796	0.047
C2	1.310	-0.494	0.009
C3	-0.949	0.240	0.294
C4	1.861	0.705	-0.147
C5	-2.183	0.209	-0.191
H6	1.889	-1.403	0.121
H7	-0.576	1.028	0.944
H8	2.940	0.800	-0.144
H9	1.279	1.605	-0.310
H10	-2.894	0.981	0.071
H11	-2.503	-0.595	-0.843

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3899	1.3963	2.4353	2.3728	2.0293	2.1006	3.3915	2.7658	3.3573	2.6200
C2	1.3899		2.3924	1.3293	3.5683	1.0833	2.5975	2.0871	2.1234	4.4561	3.9076
C3	1.3963	2.3924		2.8826	1.3256	3.2836	1.0878	3.9535	2.6821	2.0935	2.0980
C4	2.4353	1.3293	2.8826		4.0747	2.1255	2.6894	1.0827	1.0838	4.7687	4.6063
C5	2.3728	3.5683	1.3256	4.0747		4.3900	2.1311	5.1569	3.7350	1.0826	1.0833
H6	2.0293	1.0833	3.2836	2.1255	4.3900		3.5579	2.4556	3.0992	5.3446	4.5678
H7	2.1006	2.5975	1.0878	2.6894	2.1311	3.5579		3.6870	2.3120	2.4780	3.0886
H8	3.3915	2.0871	3.9535	1.0827	5.1569	2.4556	3.6870		1.8526	5.8410	5.6616
H9	2.7658	2.1234	2.6821	1.0838	3.7350	3.0992	2.3120	1.8526		4.2372	4.4076
H10	3.3573	4.4561	2.0935	4.7687	1.0826	5.3446	2.4780	5.8410	4.2372		1.8639
H11	2.6200	3.9076	2.0980	4.6063	1.0833	4.5678	3.0886	5.6616	4.4076	1.8639

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	127.153	O1	C2	H6	109.649
O1	C3	C5	121.303	O1	C3	H7	114.909
C2	O1	C3	118.334	C2	C4	H8	119.481
C2	C4	H9	122.949	C3	C5	H10	120.426
C3	C5	H11	120.801	C4	C2	H6	123.197
C5	C3	H7	123.717	H8	C4	H9	117.543
H10	C5	H11	118.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.536
2	C	0.063
3	C	0.077
4	C	-0.502
5	C	-0.488
6	H	0.247
7	H	0.232
8	H	0.224
9	H	0.224
10	H	0.222
11	H	0.236

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

	x	y	z	Total
	0.389	0.915	0.291	1.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.115	-1.861	0.694
y	-1.861	-29.260	1.010
z	0.694	1.010	-32.544

Traceless
	x	y	z
x	4.787	-1.861	0.694
y	-1.861	0.070	1.010
z	0.694	1.010	-4.857

Polar
3z²-r²	-9.714
x²-y²	3.144
xy	-1.861
xz	0.694
yz	1.010

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

	x	y	z
x	10.037	0.329	0.679
y	0.329	5.738	0.324
z	0.679	0.324	2.798

<r²> (average value of r²) Å²

<r²>	132.521
(<r²>)^1/2	11.512

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHOCHCH2 (Vinyl ether)

using model chemistry: PBE1PBE/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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