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/6-31+G**

	hartrees
Energy at 0K	-229.780501
Energy at 298.15K	-229.786357
HF Energy	-229.780501
Nuclear repulsion energy	160.162496

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3432	3103	10.50
2	A₁	3359	3038	17.55
3	A₁	3334	3015	4.92
4	A₁	1887	1707	4.58
5	A₁	1567	1417	0.55
6	A₁	1475	1334	3.30
7	A₁	1319	1192	18.02
8	A₁	941	851	4.34
9	A₁	555	502	0.33
10	A₁	247	223	0.00
11	A₂	1080	977	0.00
12	A₂	1004	907	0.00
13	A₂	772	698	0.00
14	A₂	30	27	0.00
15	B₁	1090	985	39.03
16	B₁	1007	910	187.61
17	B₁	761	688	10.17
18	B₁	55	50	1.90
19	B₂	3432	3103	4.67
20	B₂	3349	3028	1.72
21	B₂	3331	3012	2.74
22	B₂	1837	1661	588.56
23	B₂	1554	1405	109.49
24	B₂	1447	1308	22.65
25	B₂	1324	1197	617.26
26	B₂	1128	1020	9.59
27	B₂	526	475	8.72

Unscaled Zero Point Vibrational Energy (zpe) 20922.0 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 18917.7 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/6-31+G**

A	B	C
1.19464	0.08488	0.07925

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_2v

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.440
2	C	0.024
3	C	0.024
4	C	-0.253
5	C	-0.253
6	H	0.142
7	H	0.142
8	H	0.149
9	H	0.158
10	H	0.149
11	H	0.158

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	-1.575	1.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.150	0.000	0.000
y	0.000	-27.978	-0.004
z	0.000	-0.004	-27.811

Traceless
	x	y	z
x	-7.255	0.000	0.000
y	0.000	3.502	-0.004
z	0.000	-0.004	3.753

Polar
3z²-r²	7.507
x²-y²	-7.172
xy	0.000
xz	0.000
yz	-0.004

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

	x	y	z
x	5.206	0.000	0.000
y	0.000	12.193	0.001
z	0.000	0.001	6.545

<r²> (average value of r²) Å²

<r²>	146.471
(<r²>)^1/2	12.103

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-229.781020
Energy at 298.15K	-229.787340
HF Energy	-229.781020
Nuclear repulsion energy	162.799163

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3430	3101	17.07
2	A	3428	3100	5.03
3	A	3395	3069	9.19
4	A	3361	3039	7.24
5	A	3340	3020	1.35
6	A	3332	3013	1.15
7	A	1863	1684	111.62
8	A	1835	1660	259.73
9	A	1569	1419	1.57
10	A	1549	1401	39.66
11	A	1476	1335	84.66
12	A	1442	1304	4.94
13	A	1362	1232	369.95
14	A	1235	1117	17.35
15	A	1115	1008	18.37
16	A	1107	1001	16.46
17	A	1100	995	58.11
18	A	1029	930	78.49
19	A	998	903	92.24
20	A	957	866	17.38
21	A	805	728	10.35
22	A	782	707	2.54
23	A	630	569	3.24
24	A	493	446	4.63
25	A	300	271	2.04
26	A	194	176	10.22
27	A	92	84	0.83

Unscaled Zero Point Vibrational Energy (zpe) 21109.2 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 19086.9 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/6-31+G**

A	B	C
0.53467	0.10784	0.09424

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

Geometric Data calculated at HF/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.787	0.063
C2	1.276	-0.483	-0.010
C3	-0.938	0.194	0.337
C4	1.817	0.714	-0.149
C5	-2.126	0.223	-0.227
H6	1.867	-1.377	0.045
H7	-0.618	0.905	1.079
H8	2.887	0.795	-0.190
H9	1.242	1.615	-0.240
H10	-2.836	0.974	0.064
H11	-2.413	-0.500	-0.968

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3511	1.3588	2.3962	2.3376	1.9950	2.0567	3.3353	2.7392	3.3060	2.6050
C2	1.3511		2.3408	1.3209	3.4817	1.0733	2.5882	2.0642	2.1113	4.3634	3.8118
C3	1.3588	2.3408		2.8455	1.3159	3.2282	1.0760	3.9071	2.6653	2.0705	2.0884
C4	2.3962	1.3209	2.8455		3.9748	2.1004	2.7342	1.0732	1.0736	4.6657	4.4768
C5	2.3376	3.4817	1.3159	3.9748		4.3109	2.1082	5.0456	3.6444	1.0735	1.0744
H6	1.9950	1.0733	3.2282	2.1004	4.3109		3.5288	2.4111	3.0704	5.2584	4.4855
H7	2.0567	2.5882	1.0760	2.7342	2.1082	3.5288		3.7291	2.3884	2.4401	3.0635
H8	3.3353	2.0642	3.9071	1.0732	5.0456	2.4111	3.7291		1.8387	5.7313	5.5111
H9	2.7392	2.1113	2.6653	1.0736	3.6444	3.0704	2.3884	1.8387		4.1393	4.2852
H10	3.3060	4.3634	2.0705	4.6657	1.0735	5.2584	2.4401	5.7313	4.1393		1.8483
H11	2.6050	3.8118	2.0884	4.4768	1.0744	4.4855	3.0635	5.5111	4.2852	1.8483

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	127.470	O1	C2	H6	110.224
O1	C3	C5	121.846	O1	C3	H7	114.785
C2	O1	C3	119.489	C2	C4	H8	118.766
C2	C4	H9	123.377	C3	C5	H10	119.779
C3	C5	H11	121.457	C4	C2	H6	122.298
C5	C3	H7	123.303	H8	C4	H9	117.849
H10	C5	H11	118.757

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.437
2	C	0.061
3	C	-0.025
4	C	-0.297
5	C	-0.226
6	H	0.157
7	H	0.154
8	H	0.155
9	H	0.151
10	H	0.149
11	H	0.158

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

	x	y	z	Total
	0.354	0.790	0.306	0.919
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.518	-2.050	0.522
y	-2.050	-30.389	1.304
z	0.522	1.304	-33.067

Traceless
	x	y	z
x	4.210	-2.050	0.522
y	-2.050	-0.097	1.304
z	0.522	1.304	-4.113

Polar
3z²-r²	-8.226
x²-y²	2.871
xy	-2.050
xz	0.522
yz	1.304

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

	x	y	z
x	10.155	0.640	0.668
y	0.640	6.998	-0.050
z	0.668	-0.050	5.717

<r²> (average value of r²) Å²

<r²>	129.004
(<r²>)^1/2	11.358

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

using model chemistry: HF/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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