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 B1B95/6-31G

	hartrees
Energy at 0K	-231.023434
Energy at 298.15K	-231.029221
Nuclear repulsion energy	157.655527

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3321	3168	8.64
2	A₁	3224	3075	2.68
3	A₁	3189	3041	29.64
4	A₁	1777	1695	5.21
5	A₁	1472	1403	0.31
6	A₁	1393	1328	5.28
7	A₁	1196	1140	18.26
8	A₁	853	813	1.66
9	A₁	517	493	0.29
10	A₁	226	216	0.13
11	A₂	989	943	0.00
12	A₂	917	875	0.00
13	A₂	719	686	0.00
14	A₂	109	104	0.00
15	B₁	1001	955	46.67
16	B₁	921	878	156.19
17	B₁	690	658	3.36
18	B₁	89	85	4.05
19	B₂	3321	3168	3.56
20	B₂	3224	3074	0.35
21	B₂	3184	3037	5.09
22	B₂	1726	1646	381.55
23	B₂	1457	1390	36.43
24	B₂	1360	1297	2.37
25	B₂	1215	1159	421.46
26	B₂	1046	998	15.23
27	B₂	483	460	5.63

Unscaled Zero Point Vibrational Energy (zpe) 19808.2 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 18891.1 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 B1B95/6-31G

A	B	C
1.14886	0.08232	0.07681

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.322
C2	1.196	-0.383
C3	-1.196	-0.383
C4	2.367	0.245
C5	-2.367	0.245
H6	1.090	-1.465
H7	-1.090	-1.465
H8	3.288	-0.321
H9	2.426	1.325
H10	-3.288	-0.321
H11	-2.426	1.325

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3877	1.3877	2.3680	2.3680	2.0927	2.0927	3.3500	2.6253	3.3500	2.6253
C2	1.3877		2.3911	1.3289	3.6172	1.0872	2.5285	2.0932	2.1050	4.4837	4.0041
C3	1.3877	2.3911		3.6172	1.3289	2.5285	1.0872	4.4837	4.0041	2.0932	2.1050
C4	2.3680	1.3289	3.6172		4.7336	2.1340	3.8563	1.0810	1.0818	5.6828	4.9130
C5	2.3680	3.6172	1.3289	4.7336		3.8563	2.1340	5.6828	4.9130	1.0810	1.0818
H6	2.0927	1.0872	2.5285	2.1340	3.8563		2.1794	2.4779	3.0934	4.5245	4.4882
H7	2.0927	2.5285	1.0872	3.8563	2.1340	2.1794		4.5245	4.4882	2.4779	3.0934
H8	3.3500	2.0932	4.4837	1.0810	5.6828	2.4779	4.5245		1.8580	6.5756	5.9462
H9	2.6253	2.1050	4.0041	1.0818	4.9130	3.0934	4.4882	1.8580		5.9462	4.8521
H10	3.3500	4.4837	2.0932	5.6828	1.0810	4.5245	2.4779	6.5756	5.9462		1.8580
H11	2.6253	4.0041	2.1050	4.9130	1.0818	4.4882	3.0934	5.9462	4.8521	1.8580

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	121.297	O1	C2	H6	114.928
O1	C3	C5	121.297	O1	C3	H7	114.928
C2	O1	C3	118.972	C2	C4	H8	120.240
C2	C4	H9	121.329	C3	C5	H10	120.240
C3	C5	H11	121.329	C4	C2	H6	123.775
C5	C3	H7	123.775	H8	C4	H9	118.431
H10	C5	H11	118.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.541
2	C	0.165
3	C	0.165
4	C	-0.371
5	C	-0.371
6	H	0.156
7	H	0.156
8	H	0.154
9	H	0.167
10	H	0.154
11	H	0.167

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	-1.610	1.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.423	0.000	0.000
y	0.000	-26.152	0.000
z	0.000	0.000	-27.407

Traceless
	x	y	z
x	-6.643	0.000	0.000
y	0.000	4.263	0.000
z	0.000	0.000	2.380

Polar
3z²-r²	4.759
x²-y²	-7.271
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	2.371	0.000	0.000
y	0.000	12.341	0.000
z	0.000	0.000	6.109

<r²> (average value of r²) Å²

<r²>	149.563
(<r²>)^1/2	12.230

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-231.020461
Energy at 298.15K	-231.026507
HF Energy	-231.020461
Nuclear repulsion energy	160.305622

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3328	3174	6.61
2	A	3323	3169	12.25
3	A	3281	3129	7.03
4	A	3233	3084	2.83
5	A	3227	3078	2.42
6	A	3210	3061	7.75
7	A	1755	1673	100.06
8	A	1722	1643	139.42
9	A	1471	1403	1.29
10	A	1460	1392	13.94
11	A	1384	1320	32.93
12	A	1355	1293	4.81
13	A	1248	1190	289.04
14	A	1145	1092	12.78
15	A	1026	979	42.34
16	A	1020	973	5.08
17	A	1013	966	36.50
18	A	944	900	74.96
19	A	926	883	87.49
20	A	863	823	9.93
21	A	739	705	3.77
22	A	721	688	1.38
23	A	591	564	2.37
24	A	444	424	3.50
25	A	262	250	2.49
26	A	205	196	10.92
27	A	92	88	0.40

Unscaled Zero Point Vibrational Energy (zpe) 19994.7 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 19069.0 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 B1B95/6-31G

A	B	C
0.54839	0.10316	0.08990

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.047	-0.780	0.048
C2	1.310	-0.501	0.012
C3	-0.950	0.252	0.285
C4	1.870	0.696	-0.148
C5	-2.189	0.199	-0.187
H6	1.870	-1.418	0.124
H7	-0.567	1.047	0.916
H8	2.946	0.787	-0.148
H9	1.296	1.600	-0.304
H10	-2.903	0.970	0.066
H11	-2.516	-0.617	-0.817

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3862	1.3916	2.4274	2.3671	2.0218	2.0888	3.3841	2.7559	3.3495	2.6212
C2	1.3862		2.3979	1.3315	3.5746	1.0801	2.5959	2.0882	2.1253	4.4630	3.9168
C3	1.3916	2.3979		2.8868	1.3271	3.2813	1.0851	3.9561	2.6851	2.0923	2.1025
C4	2.4274	1.3315	2.8868		4.0895	2.1322	2.6816	1.0803	1.0817	4.7850	4.6265
C5	2.3671	3.5746	1.3271	4.0895		4.3806	2.1371	5.1691	3.7586	1.0805	1.0812
H6	2.0218	1.0801	3.2813	2.1322	4.3806		3.5559	2.4687	3.1023	5.3373	4.5568
H7	2.0888	2.5959	1.0851	2.6816	2.1371	3.5559		3.6797	2.2950	2.4869	3.0935
H8	3.3841	2.0882	3.9561	1.0803	5.1691	2.4687	3.6797		1.8461	5.8556	5.6790
H9	2.7559	2.1253	2.6851	1.0817	3.7586	3.1023	2.2950	1.8461		4.2622	4.4396
H10	3.3495	4.4630	2.0923	4.7850	1.0805	5.3373	2.4869	5.8556	4.2622		1.8564
H11	2.6212	3.9168	2.1025	4.6265	1.0812	4.5568	3.0935	5.6790	4.4396	1.8564

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	126.536	O1	C2	H6	109.502
O1	C3	C5	121.059	O1	C3	H7	114.429
C2	O1	C3	119.369	C2	C4	H8	119.587
C2	C4	H9	123.122	C3	C5	H10	120.347
C3	C5	H11	121.288	C4	C2	H6	123.959
C5	C3	H7	124.432	H8	C4	H9	117.274
H10	C5	H11	118.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.548
2	C	0.141
3	C	0.141
4	C	-0.376
5	C	-0.358
6	H	0.180
7	H	0.170
8	H	0.160
9	H	0.162
10	H	0.157
11	H	0.169

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

	x	y	z	Total
	0.432	1.060	0.285	1.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.911	-1.805	0.570
y	-1.805	-29.412	0.907
z	0.570	0.907	-32.183

Traceless
	x	y	z
x	4.887	-1.805	0.570
y	-1.805	-0.365	0.907
z	0.570	0.907	-4.522

Polar
3z²-r²	-9.043
x²-y²	3.501
xy	-1.805
xz	0.570
yz	0.907

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

	x	y	z
x	10.325	0.408	0.639
y	0.408	6.106	0.295
z	0.639	0.295	3.169

<r²> (average value of r²) Å²

<r²>	132.617
(<r²>)^1/2	11.516

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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