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/6-311G*

	hartrees
Energy at 0K	-229.810380
Energy at 298.15K	-229.816307
Nuclear repulsion energy	160.396140

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3416	3089	20.49
2	A₁	3351	3031	25.60
3	A₁	3321	3004	6.82
4	A₁	1892	1711	7.09
5	A₁	1569	1419	0.42
6	A₁	1477	1336	3.15
7	A₁	1323	1196	19.81
8	A₁	942	852	4.51
9	A₁	556	503	0.45
10	A₁	249	225	0.00
11	A₂	1079	976	0.00
12	A₂	982	888	0.00
13	A₂	780	705	0.00
14	A₂	66	59	0.00
15	B₁	1089	985	38.39
16	B₁	985	891	157.32
17	B₁	766	693	5.04
18	B₁	57	52	2.35
19	B₂	3416	3089	7.35
20	B₂	3338	3019	3.67
21	B₂	3318	3001	0.16
22	B₂	1843	1667	543.71
23	B₂	1555	1407	92.79
24	B₂	1448	1310	21.37
25	B₂	1318	1192	600.90
26	B₂	1131	1023	10.66
27	B₂	525	474	9.16

Unscaled Zero Point Vibrational Energy (zpe) 20895.8 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 18898.2 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/6-311G*

A	B	C
1.20328	0.08509	0.07947

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.316
C2	1.165	-0.367
C3	-1.165	-0.367
C4	2.332	0.236
C5	-2.332	0.236
H6	1.070	-1.439
H7	-1.070	-1.439
H8	3.233	-0.346
H9	2.411	1.307
H10	-3.233	-0.346
H11	-2.411	1.307

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3502	1.3502	2.3331	2.3331	2.0561	2.0561	3.3002	2.6061	3.3002	2.6061
C2	1.3502		2.3292	1.3134	3.5479	1.0765	2.4789	2.0685	2.0866	4.3976	3.9476
C3	1.3502	2.3292		3.5479	1.3134	2.4789	1.0765	4.3976	3.9476	2.0685	2.0866
C4	2.3331	1.3134	3.5479		4.6634	2.0967	3.7920	1.0728	1.0742	5.5950	4.8617
C5	2.3331	3.5479	1.3134	4.6634		3.7920	2.0967	5.5950	4.8617	1.0728	1.0742
H6	2.0561	1.0765	2.4789	2.0967	3.7920		2.1407	2.4231	3.0557	4.4399	4.4337
H7	2.0561	2.4789	1.0765	3.7920	2.0967	2.1407		4.4399	4.4337	2.4231	3.0557
H8	3.3002	2.0685	4.3976	1.0728	5.5950	2.4231	4.4399		1.8466	6.4659	5.8807
H9	2.6061	2.0866	3.9476	1.0742	4.8617	3.0557	4.4337	1.8466		5.8807	4.8210
H10	3.3002	4.3976	2.0685	5.5950	1.0728	4.4399	2.4231	6.4659	5.8807		1.8466
H11	2.6061	3.9476	2.0866	4.8617	1.0742	4.4337	3.0557	5.8807	4.8210	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	122.302	O1	C2	H6	115.373
O1	C3	C5	122.302	O1	C3	H7	115.373
C2	O1	C3	119.209	C2	C4	H8	119.844
C2	C4	H9	121.510	C3	C5	H10	119.844
C3	C5	H11	121.510	C4	C2	H6	122.326
C5	C3	H7	122.326	H8	C4	H9	118.645
H10	C5	H11	118.645

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	O	-0.380	-0.222	-0.174
2	C	0.057	0.168	0.143
3	C	0.057	0.168	0.143
4	C	-0.543	-0.577	-0.673
5	C	-0.543	-0.577	-0.673
6	H	0.213	0.104	0.124
7	H	0.213	0.104	0.124
8	H	0.226	0.196	0.237
9	H	0.237	0.220	0.255
10	H	0.226	0.196	0.237
11	H	0.237	0.220	0.255

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	-1.591	1.591
CHELPG
AIM
ESP	0.000	0.000	-1.596	1.596

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.498	0.000	0.000
y	0.000	-27.593	0.000
z	0.000	0.000	-27.539

Traceless
	x	y	z
x	-6.932	0.000	0.000
y	0.000	3.426	0.000
z	0.000	0.000	3.506

Polar
3z²-r²	7.013
x²-y²	-6.905
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	3.524	0.000	0.000
y	0.000	11.546	0.000
z	0.000	0.000	6.138

<r²> (average value of r²) Å²

<r²>	145.876
(<r²>)^1/2	12.078

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-229.811112
Energy at 298.15K	-229.817436
HF Energy	-229.811112
Nuclear repulsion energy	163.053105

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3413	3087	31.67
2	A	3413	3086	8.06
3	A	3384	3060	12.01
4	A	3351	3031	10.65
5	A	3325	3007	1.31
6	A	3319	3001	2.92
7	A	1866	1688	103.49
8	A	1841	1665	230.66
9	A	1573	1422	1.14
10	A	1551	1403	30.78
11	A	1479	1338	77.16
12	A	1445	1306	4.14
13	A	1359	1229	362.17
14	A	1239	1120	17.72
15	A	1118	1011	17.91
16	A	1108	1002	15.58
17	A	1103	997	62.32
18	A	1011	915	68.67
19	A	984	890	81.55
20	A	959	868	16.73
21	A	811	733	8.24
22	A	788	713	1.55
23	A	629	569	3.14
24	A	495	448	4.59
25	A	301	272	2.07
26	A	195	176	10.59
27	A	92	83	0.74

Unscaled Zero Point Vibrational Energy (zpe) 21074.3 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 19059.6 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/6-311G*

A	B	C
0.53094	0.10848	0.09480

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.037	-0.793	0.059
C2	1.274	-0.478	-0.013
C3	-0.938	0.182	0.344
C4	1.809	0.718	-0.147
C5	-2.117	0.231	-0.230
H6	1.869	-1.369	0.041
H7	-0.624	0.872	1.108
H8	2.878	0.807	-0.186
H9	1.231	1.618	-0.238
H10	-2.830	0.975	0.071
H11	-2.399	-0.472	-0.991

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3494	1.3572	2.3938	2.3360	1.9916	2.0536	3.3337	2.7396	3.3054	2.6049
C2	1.3494		2.3349	1.3172	3.4704	1.0733	2.5848	2.0630	2.1087	4.3540	3.8008
C3	1.3572	2.3349		2.8412	1.3124	3.2211	1.0760	3.9024	2.6654	2.0701	2.0850
C4	2.3938	1.3172	2.8412		3.9567	2.0963	2.7423	1.0731	1.0738	4.6513	4.4540
C5	2.3360	3.4704	1.3124	3.9567		4.3039	2.1039	5.0278	3.6236	1.0734	1.0744
H6	1.9916	1.0733	3.2211	2.0963	4.3039		3.5187	2.4095	3.0674	5.2516	4.4822
H7	2.0536	2.5848	1.0760	2.7423	2.1039	3.5187		3.7340	2.4104	2.4392	3.0598
H8	3.3337	2.0630	3.9024	1.0731	5.0278	2.4095	3.7340		1.8363	5.7160	5.4893
H9	2.7396	2.1087	2.6654	1.0738	3.6236	3.0674	2.4104	1.8363		4.1232	4.2560
H10	3.3054	4.3540	2.0701	4.6513	1.0734	5.2516	2.4392	5.7160	4.1232		1.8459
H11	2.6049	3.8008	2.0850	4.4540	1.0744	4.4822	3.0598	5.4893	4.2560	1.8459

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	127.711	O1	C2	H6	110.060
O1	C3	C5	122.095	O1	C3	H7	114.645
C2	O1	C3	119.235	C2	C4	H8	118.968
C2	C4	H9	123.431	C3	C5	H10	120.048
C3	C5	H11	121.433	C4	C2	H6	122.222
C5	C3	H7	123.195	H8	C4	H9	117.593
H10	C5	H11	118.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.395
2	C	0.061
3	C	0.029
4	C	-0.570
5	C	-0.510
6	H	0.228
7	H	0.227
8	H	0.229
9	H	0.238
10	H	0.227
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
	0.358	0.778	0.325	0.916
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.198	-2.074	0.504
y	-2.074	-30.057	1.242
z	0.504	1.242	-32.463

Traceless
	x	y	z
x	4.062	-2.074	0.504
y	-2.074	-0.226	1.242
z	0.504	1.242	-3.836

Polar
3z²-r²	-7.672
x²-y²	2.859
xy	-2.074
xz	0.504
yz	1.242

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

	x	y	z
x	9.462	0.450	0.732
y	0.450	6.332	0.142
z	0.732	0.142	4.394

<r²> (average value of r²) Å²

<r²>	128.237
(<r²>)^1/2	11.324

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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