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 B3PW91/6-31G*

	hartrees
Energy at 0K	-231.104442
Energy at 298.15K	-231.110193
Nuclear repulsion energy	158.842790

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3299	3156	6.71
2	A₁	3207	3069	0.66
3	A₁	3172	3034	34.10
4	A₁	1769	1692	4.74
5	A₁	1452	1389	0.14
6	A₁	1372	1313	5.38
7	A₁	1225	1172	21.85
8	A₁	874	836	2.06
9	A₁	526	503	0.39
10	A₁	231	221	0.00
11	A₂	972	930	0.00
12	A₂	846	809	0.00
13	A₂	719	688	0.00
14	A₂	114	109	0.00
15	B₁	982	940	41.29
16	B₁	849	813	119.26
17	B₁	688	658	5.14
18	B₁	85	81	1.53
19	B₂	3299	3156	1.98
20	B₂	3207	3068	0.17
21	B₂	3166	3029	5.06
22	B₂	1722	1648	442.83
23	B₂	1444	1381	71.48
24	B₂	1346	1288	13.20
25	B₂	1251	1197	405.44
26	B₂	1038	993	3.14
27	B₂	489	468	7.01

Unscaled Zero Point Vibrational Energy (zpe) 19671.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18819.4 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 B3PW91/6-31G*

A	B	C
1.17215	0.08368	0.07811

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.327
C2	1.170	-0.372
C3	-1.170	-0.372
C4	2.353	0.236
C5	-2.353	0.236
H6	1.062	-1.457
H7	-1.062	-1.457
H8	3.261	-0.356
H9	2.437	1.318
H10	-3.261	-0.356
H11	-2.437	1.318

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3629	1.3629	2.3549	2.3549	2.0756	2.0756	3.3314	2.6310	3.3314	2.6310
C2	1.3629		2.3404	1.3300	3.5754	1.0903	2.4815	2.0905	2.1118	4.4309	3.9836
C3	1.3629	2.3404		3.5754	1.3300	2.4815	1.0903	4.4309	3.9836	2.0905	2.1118
C4	2.3549	1.3300	3.5754		4.7064	2.1292	3.8113	1.0834	1.0848	5.6450	4.9111
C5	2.3549	3.5754	1.3300	4.7064		3.8113	2.1292	5.6450	4.9111	1.0834	1.0848
H6	2.0756	1.0903	2.4815	2.1292	3.8113		2.1231	2.4593	3.0967	4.4602	4.4653
H7	2.0756	2.4815	1.0903	3.8113	2.1292	2.1231		4.4602	4.4653	2.4593	3.0967
H8	3.3314	2.0905	4.4309	1.0834	5.6450	2.4593	4.4602		1.8650	6.5213	5.9387
H9	2.6310	2.1118	3.9836	1.0848	4.9111	3.0967	4.4653	1.8650		5.9387	4.8747
H10	3.3314	4.4309	2.0905	5.6450	1.0834	4.4602	2.4593	6.5213	5.9387		1.8650
H11	2.6310	3.9836	2.1118	4.9111	1.0848	4.4653	3.0967	5.9387	4.8747	1.8650

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	121.966	O1	C2	H6	115.119
O1	C3	C5	121.966	O1	C3	H7	115.119
C2	O1	C3	118.322	C2	C4	H8	119.693
C2	C4	H9	121.646	C3	C5	H10	119.693
C3	C5	H11	121.646	C4	C2	H6	122.914
C5	C3	H7	122.914	H8	C4	H9	118.661
H10	C5	H11	118.661

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.433	-0.126
2	C	0.156	0.095
3	C	0.156	0.095
4	C	-0.456	-0.578
5	C	-0.456	-0.578
6	H	0.162	0.113
7	H	0.162	0.113
8	H	0.173	0.210
9	H	0.181	0.223
10	H	0.173	0.210
11	H	0.181	0.223

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	-1.327	1.327
CHELPG
AIM
ESP	0.000	0.000	-1.321	1.321

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.225	0.000	0.000
y	0.000	-26.966	0.000
z	0.000	0.000	-27.009

Traceless
	x	y	z
x	-6.238	0.000	0.000
y	0.000	3.151	0.000
z	0.000	0.000	3.087

Polar
3z²-r²	6.174
x²-y²	-6.259
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	147.588
(<r²>)^1/2	12.149

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-231.104526
Energy at 298.15K	-231.110566
HF Energy	-231.104526
Nuclear repulsion energy	161.427023

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	3152	5.50
2	A	3292	3149	7.94
3	A	3231	3091	11.56
4	A	3205	3066	2.26
5	A	3203	3064	2.52
6	A	3180	3043	11.14
7	A	1741	1666	94.33
8	A	1720	1646	179.27
9	A	1456	1393	1.42
10	A	1438	1376	27.67
11	A	1380	1320	63.41
12	A	1340	1282	4.83
13	A	1268	1213	269.05
14	A	1153	1103	15.62
15	A	1025	980	30.16
16	A	1005	962	6.35
17	A	991	948	33.26
18	A	891	852	19.09
19	A	870	833	47.78
20	A	851	814	59.70
21	A	737	705	4.31
22	A	722	690	1.70
23	A	593	567	2.43
24	A	455	435	2.40
25	A	283	271	1.59
26	A	210	201	9.17
27	A	96	92	0.29

Unscaled Zero Point Vibrational Energy (zpe) 19813.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18955.7 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 B3PW91/6-31G*

A	B	C
0.54155	0.10567	0.09188

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.790	0.045
C2	1.284	-0.495	0.008
C3	-0.928	0.226	0.297
C4	1.846	0.705	-0.149
C5	-2.165	0.215	-0.192
H6	1.865	-1.406	0.113
H7	-0.549	0.997	0.966
H8	2.927	0.785	-0.146
H9	1.273	1.613	-0.303
H10	-2.865	0.992	0.092
H11	-2.503	-0.568	-0.863

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3636	1.3686	2.4188	2.3562	2.0093	2.0724	3.3698	2.7629	3.3346	2.6282
C2	1.3636		2.3451	1.3334	3.5268	1.0860	2.5509	2.0877	2.1303	4.4081	3.8867
C3	1.3686	2.3451		2.8502	1.3292	3.2405	1.0895	3.9205	2.6700	2.0922	2.1104
C4	2.4188	1.3334	2.8502		4.0404	2.1274	2.6582	1.0840	1.0848	4.7252	4.5868
C5	2.3562	3.5268	1.3292	4.0404		4.3539	2.1361	5.1234	3.7126	1.0840	1.0851
H6	2.0093	1.0860	3.2405	2.1274	4.3539		3.5119	2.4490	3.1048	5.3029	4.5531
H7	2.0724	2.5509	1.0895	2.6582	2.1361	3.5119		3.6558	2.3048	2.4748	3.1004
H8	3.3698	2.0877	3.9205	1.0840	5.1234	2.4490	3.6558		1.8562	5.7998	5.6413
H9	2.7629	2.1303	2.6700	1.0848	3.7126	3.1048	2.3048	1.8562		4.2023	4.3960
H10	3.3346	4.4081	2.0922	4.7252	1.0840	5.3029	2.4748	5.7998	4.2023		1.8648
H11	2.6282	3.8867	2.1104	4.5868	1.0851	4.5531	3.1004	5.6413	4.3960	1.8648

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	127.494	O1	C2	H6	109.706
O1	C3	C5	121.698	O1	C3	H7	114.463
C2	O1	C3	118.254	C2	C4	H8	119.091
C2	C4	H9	123.189	C3	C5	H10	119.876
C3	C5	H11	121.554	C4	C2	H6	122.794
C5	C3	H7	123.750	H8	C4	H9	117.705
H10	C5	H11	118.564

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.439
2	C	0.128
3	C	0.133
4	C	-0.447
5	C	-0.434
6	H	0.177
7	H	0.173
8	H	0.176
9	H	0.178
10	H	0.174
11	H	0.182

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

	x	y	z	Total
	0.357	0.672	0.285	0.813
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.536	-1.649	0.565
y	-1.649	-28.881	0.947
z	0.565	0.947	-31.835

Traceless
	x	y	z
x	3.822	-1.649	0.565
y	-1.649	0.305	0.947
z	0.565	0.947	-4.127

Polar
3z²-r²	-8.254
x²-y²	2.345
xy	-1.649
xz	0.565
yz	0.947

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

	x	y	z
x	10.356	0.324	0.616
y	0.324	6.212	0.275
z	0.616	0.275	3.547

<r²> (average value of r²) Å²

<r²>	130.468
(<r²>)^1/2	11.422

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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