CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-229.789513
Energy at 298.15K	-229.795524
Nuclear repulsion energy	160.606754

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3091	10.97
2	A₁	3336	3021	15.00
3	A₁	3315	3002	9.58
4	A₁	1901	1721	7.27
5	A₁	1563	1415	0.26
6	A₁	1475	1336	3.28
7	A₁	1318	1193	16.14
8	A₁	938	849	4.77
9	A₁	558	505	0.81
10	A₁	249	225	0.01
11	A₂	1093	990	0.00
12	A₂	997	902	0.00
13	A₂	788	714	0.00
14	A₂	93	84	0.00
15	B₁	1102	998	23.76
16	B₁	999	905	120.58
17	B₁	774	701	2.81
18	B₁	66	60	1.82
19	B₂	3414	3091	4.35
20	B₂	3328	3014	0.73
21	B₂	3308	2995	3.03
22	B₂	1851	1676	513.43
23	B₂	1549	1403	92.46
24	B₂	1445	1308	14.38
25	B₂	1320	1195	547.08
26	B₂	1123	1017	8.37
27	B₂	524	474	8.89

Unscaled Zero Point Vibrational Energy (zpe) 20919.5 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 18942.6 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 HF/6-31G(2df,p)

A	B	C
1.20953	0.08528	0.07967

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.318
C2	1.162	-0.364
C3	-1.162	-0.364
C4	2.329	0.233
C5	-2.329	0.233
H6	1.065	-1.437
H7	-1.065	-1.437
H8	3.227	-0.354
H9	2.414	1.304
H10	-3.227	-0.354
H11	-2.414	1.304

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3478	1.3478	2.3310	2.3310	2.0532	2.0532	3.2959	2.6076	3.2959	2.6076
C2	1.3478		2.3245	1.3112	3.5424	1.0771	2.4725	2.0643	2.0856	4.3889	3.9463
C3	1.3478	2.3245		3.5424	1.3112	2.4725	1.0771	4.3889	3.9463	2.0643	2.0856
C4	2.3310	1.3112	3.5424		4.6588	2.0946	3.7834	1.0725	1.0740	5.5870	4.8629
C5	2.3310	3.5424	1.3112	4.6588		3.7834	2.0946	5.5870	4.8629	1.0725	1.0740
H6	2.0532	1.0771	2.4725	2.0946	3.7834		2.1308	2.4172	3.0547	4.4264	4.4294
H7	2.0532	2.4725	1.0771	3.7834	2.0946	2.1308		4.4264	4.4294	2.4172	3.0547
H8	3.2959	2.0643	4.3889	1.0725	5.5870	2.4172	4.4264		1.8466	6.4532	5.8794
H9	2.6076	2.0856	3.9463	1.0740	4.8629	3.0547	4.4294	1.8466		5.8794	4.8283
H10	3.2959	4.3889	2.0643	5.5870	1.0725	4.4264	2.4172	6.4532	5.8794		1.8466
H11	2.6076	3.9463	2.0856	4.8629	1.0740	4.4294	3.0547	5.8794	4.8283	1.8466

picture of Vinyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	122.474	O1	C2	H6	115.257
O1	C3	C5	122.474	O1	C3	H7	115.257
C2	O1	C3	119.165	C2	C4	H8	119.669
C2	C4	H9	121.633	C3	C5	H10	119.669
C3	C5	H11	121.633	C4	C2	H6	122.268
C5	C3	H7	122.268	H8	C4	H9	118.697
H10	C5	H11	118.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.371
2	C	0.189
3	C	0.189
4	C	-0.459
5	C	-0.459
6	H	0.143
7	H	0.143
8	H	0.153
9	H	0.159
10	H	0.153
11	H	0.159

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

	x	y	z	Total
	0.000	0.000	-1.448	1.448
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.420	0.000	0.000
y	0.000	-27.582	0.000
z	0.000	0.000	-27.252

Traceless
	x	y	z
x	-6.004	0.000	0.000
y	0.000	2.755	0.000
z	0.000	0.000	3.249

Polar
3z²-r²	6.498
x²-y²	-5.839
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	3.406	0.000	0.000
y	0.000	11.409	0.000
z	0.000	0.000	6.184

<r²> (average value of r²) Å²

<r²>	145.282
(<r²>)^1/2	12.053

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-229.789591
Energy at 298.15K	-229.795926
HF Energy	-229.789591
Nuclear repulsion energy	163.214786

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3411	3088	17.91
2	A	3410	3088	4.47
3	A	3363	3045	11.78
4	A	3339	3023	7.56
5	A	3322	3008	2.16
6	A	3314	3001	2.17
7	A	1874	1697	104.39
8	A	1849	1674	216.27
9	A	1565	1417	1.07
10	A	1545	1399	33.13
11	A	1478	1338	69.52
12	A	1441	1305	3.34
13	A	1356	1228	338.44
14	A	1233	1116	15.04
15	A	1130	1023	10.95
16	A	1118	1013	14.73
17	A	1102	998	52.79
18	A	1022	925	52.22
19	A	994	900	63.08
20	A	956	865	15.13
21	A	815	738	6.02
22	A	795	719	1.10
23	A	633	573	3.42
24	A	492	445	3.54
25	A	300	271	1.97
26	A	197	178	9.64
27	A	92	83	0.63

Unscaled Zero Point Vibrational Energy (zpe) 21068.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 19077.8 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/6-31G(2df,p)

A	B	C
0.54171	0.10817	0.09448

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.786	0.057
C2	1.272	-0.480	-0.006
C3	-0.934	0.195	0.327
C4	1.817	0.708	-0.149
C5	-2.125	0.223	-0.218
H6	1.864	-1.373	0.064
H7	-0.604	0.913	1.057
H8	2.887	0.787	-0.176
H9	1.246	1.611	-0.255
H10	-2.829	0.978	0.075
H11	-2.427	-0.506	-0.947

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3473	1.3546	2.3913	2.3336	1.9917	2.0511	3.3298	2.7367	3.3011	2.6057
C2	1.3473		2.3303	1.3147	3.4754	1.0742	2.5672	2.0598	2.1051	4.3532	3.8167
C3	1.3546	2.3303		2.8387	1.3103	3.2181	1.0763	3.8990	2.6636	2.0663	2.0840
C4	2.3913	1.3147	2.8387		3.9728	2.0924	2.7129	1.0729	1.0734	4.6598	4.4859
C5	2.3336	3.4754	1.3103	3.9728		4.3061	2.1012	5.0439	3.6458	1.0731	1.0742
H6	1.9917	1.0742	3.2181	2.0924	4.3061		3.5083	2.4021	3.0635	5.2494	4.4932
H7	2.0511	2.5672	1.0763	2.7129	2.1012	3.5083		3.7048	2.3729	2.4329	3.0582
H8	3.3298	2.0598	3.8990	1.0729	5.0439	2.4021	3.7048		1.8375	5.7248	5.5228
H9	2.7367	2.1051	2.6636	1.0734	3.6458	3.0635	2.3729	1.8375		4.1372	4.2949
H10	3.3011	4.3532	2.0663	4.6598	1.0731	5.2494	2.4329	5.7248	4.1372		1.8460
H11	2.6057	3.8167	2.0840	4.4859	1.0742	4.4932	3.0582	5.5228	4.2949	1.8460

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	127.863	O1	C2	H6	110.160
O1	C3	C5	122.243	O1	C3	H7	114.600
C2	O1	C3	119.188	C2	C4	H8	118.892
C2	C4	H9	123.331	C3	C5	H10	119.890
C3	C5	H11	121.535	C4	C2	H6	121.972
C5	C3	H7	123.090	H8	C4	H9	117.770
H10	C5	H11	118.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.402
2	C	0.187
3	C	0.182
4	C	-0.471
5	C	-0.433
6	H	0.162
7	H	0.152
8	H	0.155
9	H	0.155
10	H	0.154
11	H	0.159

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

	x	y	z	Total
	0.369	0.691	0.312	0.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.059	-1.816	0.485
y	-1.816	-29.430	1.067
z	0.485	1.067	-31.752

Traceless
	x	y	z
x	3.532	-1.816	0.485
y	-1.816	-0.025	1.067
z	0.485	1.067	-3.508

Polar
3z²-r²	-7.016
x²-y²	2.371
xy	-1.816
xz	0.485
yz	1.067

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

	x	y	z
x	9.519	0.371	0.675
y	0.371	6.312	0.182
z	0.675	0.182	4.217

<r²> (average value of r²) Å²

<r²>	128.058
(<r²>)^1/2	11.316

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

	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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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