CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-228.169433
Energy at 298.15K	-228.174965
Nuclear repulsion energy	156.335845

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3599	3178	2.92
2	A₁	3448	3044	4.44
3	A₁	3413	3013	1.71
4	A₁	1882	1662	1.30
5	A₁	1545	1364	0.28
6	A₁	1398	1235	0.71
7	A₁	1238	1093	8.87
8	A₁	911	804	0.10
9	A₁	533	470	0.00
10	A₁	236	209	0.01
11	A₂	1053	930	0.00
12	A₂	914	807	0.00
13	A₂	716	632	0.00
14	A₂	148	131	0.00
15	B₁	1051	928	26.78
16	B₁	916	809	58.43
17	B₁	676	597	0.92
18	B₁	89	79	0.39
19	B₂	3599	3178	1.11
20	B₂	3447	3044	41.70
21	B₂	3416	3017	99.37
22	B₂	1834	1620	270.85
23	B₂	1539	1359	66.20
24	B₂	1386	1224	14.03
25	B₂	1275	1126	207.08
26	B₂	1073	947	9.96
27	B₂	485	428	2.44

Unscaled Zero Point Vibrational Energy (zpe) 20909.6 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 18463.1 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 B1B95/STO-3G

A	B	C
1.12258	0.08177	0.07622

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.412
C2	1.176	-0.374
C3	-1.176	-0.374
C4	2.384	0.199
C5	-2.384	0.199
H6	1.035	-1.468
H7	-1.035	-1.468
H8	3.285	-0.415
H9	2.505	1.285
H10	-3.285	-0.415
H11	-2.505	1.285

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4143	1.4143	2.3934	2.3934	2.1451	2.1451	3.3875	2.6531	3.3875	2.6531
C2	1.4143		2.3522	1.3372	3.6060	1.1026	2.4664	2.1094	2.1256	4.4613	4.0378
C3	1.4143	2.3522		3.6060	1.3372	2.4664	1.1026	4.4613	4.0378	2.1094	2.1256
C4	2.3934	1.3372	3.6060		4.7680	2.1447	3.8035	1.0909	1.0918	5.7023	5.0083
C5	2.3934	3.6060	1.3372	4.7680		3.8035	2.1447	5.7023	5.0083	1.0909	1.0918
H6	2.1451	1.1026	2.4664	2.1447	3.8035		2.0693	2.4842	3.1204	4.4460	4.4840
H7	2.1451	2.4664	1.1026	3.8035	2.1447	2.0693		4.4460	4.4840	2.4842	3.1204
H8	3.3875	2.1094	4.4613	1.0909	5.7023	2.4842	4.4460		1.8702	6.5701	6.0348
H9	2.6531	2.1256	4.0378	1.0918	5.0083	3.1204	4.4840	1.8702		6.0348	5.0107
H10	3.3875	4.4613	2.1094	5.7023	1.0909	4.4460	2.4842	6.5701	6.0348		1.8702
H11	2.6531	4.0378	2.1256	5.0083	1.0918	4.4840	3.1204	6.0348	5.0107	1.8702

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	120.858	O1	C2	H6	116.372
O1	C3	C5	120.858	O1	C3	H7	116.372
C2	O1	C3	112.517	C2	C4	H8	120.291
C2	C4	H9	121.783	C3	C5	H10	120.291
C3	C5	H11	121.783	C4	C2	H6	122.769
C5	C3	H7	122.769	H8	C4	H9	117.926
H10	C5	H11	117.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.154
2	C	0.013
3	C	0.013
4	C	-0.192
5	C	-0.192
6	H	0.083
7	H	0.083
8	H	0.085
9	H	0.088
10	H	0.085
11	H	0.088

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	-1.199	1.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.862	0.000	0.000
y	0.000	-26.454	0.000
z	0.000	0.000	-26.061

Traceless
	x	y	z
x	-3.605	0.000	0.000
y	0.000	1.508	0.000
z	0.000	0.000	2.097

Polar
3z²-r²	4.194
x²-y²	-3.408
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	0.786	0.000	0.000
y	0.000	8.994	0.000
z	0.000	0.000	3.529

<r²> (average value of r²) Å²

<r²>	149.691
(<r²>)^1/2	12.235

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-228.167453
Energy at 298.15K	-228.173175
HF Energy	-228.167453
Nuclear repulsion energy	159.026019

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3187	2.07
2	A	3608	3186	0.90
3	A	3476	3069	1.99
4	A	3463	3058	4.54
5	A	3447	3044	50.56
6	A	3435	3033	58.34
7	A	1865	1647	133.74
8	A	1854	1637	45.38
9	A	1561	1378	6.43
10	A	1546	1365	29.67
11	A	1419	1253	9.41
12	A	1389	1227	15.77
13	A	1312	1158	155.42
14	A	1179	1041	6.13
15	A	1074	949	13.13
16	A	1067	942	18.84
17	A	1061	937	11.42
18	A	940	830	26.31
19	A	923	815	2.03
20	A	918	811	32.94
21	A	738	652	1.10
22	A	701	619	1.46
23	A	611	539	0.73
24	A	442	390	0.73
25	A	278	246	1.23
26	A	202	178	5.32
27	A	93	82	0.30

Unscaled Zero Point Vibrational Energy (zpe) 21105.0 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 18635.7 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 B1B95/STO-3G

A	B	C
0.53075	0.10332	0.08858

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.063	-0.834	0.034
C2	1.306	-0.496	0.021
C3	-0.924	0.271	0.232
C4	1.875	0.703	-0.133
C5	-2.203	0.215	-0.148
H6	1.905	-1.413	0.127
H7	-0.499	1.131	0.771
H8	2.961	0.787	-0.125
H9	1.308	1.622	-0.278
H10	-2.883	1.036	0.078
H11	-2.607	-0.648	-0.680

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4098	1.4147	2.4790	2.3898	2.0536	2.1433	3.4350	2.8299	3.3840	2.6487
C2	1.4098		2.3674	1.3364	3.5836	1.1006	2.5429	2.0997	2.1392	4.4604	3.9776
C3	1.4147	2.3674		2.8554	1.3348	3.2941	1.1007	3.9358	2.6582	2.1085	2.1230
C4	2.4790	1.3364	2.8554		4.1065	2.1324	2.5757	1.0899	1.0895	4.7738	4.7126
C5	2.3898	3.5836	1.3348	4.1065		4.4270	2.1417	5.1956	3.7841	1.0904	1.0914
H6	2.0536	1.1006	3.2941	2.1324	4.4270		3.5590	2.4535	3.1198	5.3783	4.6467
H7	2.1433	2.5429	1.1007	2.5757	2.1417	3.5590		3.5910	2.1460	2.4843	3.1167
H8	3.4350	2.0997	3.9358	1.0899	5.1956	2.4535	3.5910		1.8589	5.8530	5.7767
H9	2.8299	2.1392	2.6582	1.0895	3.7841	3.1198	2.1460	1.8589		4.2461	4.5428
H10	3.3840	4.4604	2.1085	4.7738	1.0904	5.3783	2.4843	5.8530	4.2461		1.8680
H11	2.6487	3.9776	2.1230	4.7126	1.0914	4.6467	3.1167	5.7767	4.5428	1.8680

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	129.017	O1	C2	H6	109.156
O1	C3	C5	120.698	O1	C3	H7	116.325
C2	O1	C3	113.894	C2	C4	H8	119.517
C2	C4	H9	123.409	C3	C5	H10	120.443
C3	C5	H11	121.772	C4	C2	H6	121.795
C5	C3	H7	122.837	H8	C4	H9	117.071
H10	C5	H11	117.782

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.161
2	C	0.014
3	C	0.015
4	C	-0.203
5	C	-0.188
6	H	0.093
7	H	0.089
8	H	0.086
9	H	0.081
10	H	0.086
11	H	0.088

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

	x	y	z	Total
	0.311	0.672	0.255	0.783
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.006	-1.154	0.373
y	-1.154	-27.304	0.565
z	0.373	0.565	-29.273

Traceless
	x	y	z
x	2.283	-1.154	0.373
y	-1.154	0.335	0.565
z	0.373	0.565	-2.618

Polar
3z²-r²	-5.236
x²-y²	1.298
xy	-1.154
xz	0.373
yz	0.565

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

	x	y	z
x	7.366	0.246	0.404
y	0.246	3.760	0.181
z	0.404	0.181	1.197

<r²> (average value of r²) Å²

<r²>	132.727
(<r²>)^1/2	11.521

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

using model chemistry: B1B95/STO-3G

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: B1B95/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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