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 BLYP/3-21G

	hartrees
Energy at 0K	-229.836466
Energy at 298.15K	-229.842107
Nuclear repulsion energy	155.746215

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3184	8.68
2	A₁	3116	3099	0.24
3	A₁	3070	3054	32.78
4	A₁	1681	1672	5.55
5	A₁	1447	1439	1.00
6	A₁	1339	1332	2.05
7	A₁	1137	1131	13.30
8	A₁	807	803	2.01
9	A₁	496	493	0.37
10	A₁	216	215	0.03
11	A₂	955	950	0.00
12	A₂	842	837	0.00
13	A₂	696	693	0.00
14	A₂	119	118	0.00
15	B₁	962	956	55.29
16	B₁	845	841	126.57
17	B₁	656	652	4.35
18	B₁	88	88	2.02
19	B₂	3202	3184	2.07
20	B₂	3116	3099	0.64
21	B₂	3065	3048	4.84
22	B₂	1624	1615	323.09
23	B₂	1426	1419	48.68
24	B₂	1314	1306	0.41
25	B₂	1132	1126	345.88
26	B₂	1012	1006	53.19
27	B₂	462	459	8.24

Unscaled Zero Point Vibrational Energy (zpe) 19013.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18908.5 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 BLYP/3-21G

A	B	C
1.12732	0.08030	0.07496

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.347
C2	1.210	-0.385
C3	-1.210	-0.385
C4	2.397	0.236
C5	-2.397	0.236
H6	1.102	-1.475
H7	-1.102	-1.475
H8	3.320	-0.342
H9	2.461	1.323
H10	-3.320	-0.342
H11	-2.461	1.323

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4147	1.4147	2.3997	2.3997	2.1292	2.1292	3.3907	2.6472	3.3907	2.6472
C2	1.4147		2.4210	1.3392	3.6606	1.0952	2.5562	2.1100	2.1169	4.5307	4.0491
C3	1.4147	2.4210		3.6606	1.3392	2.5562	1.0952	4.5307	4.0491	2.1100	2.1169
C4	2.3997	1.3392	3.6606		4.7943	2.1456	3.8946	1.0887	1.0895	5.7462	4.9780
C5	2.3997	3.6606	1.3392	4.7943		3.8946	2.1456	5.7462	4.9780	1.0887	1.0895
H6	2.1292	1.0952	2.5562	2.1456	3.8946		2.2036	2.4908	3.1107	4.5646	4.5300
H7	2.1292	2.5562	1.0952	3.8946	2.1456	2.2036		4.5646	4.5300	2.4908	3.1107
H8	3.3907	2.1100	4.5307	1.0887	5.7462	2.4908	4.5646		1.8738	6.6400	6.0157
H9	2.6472	2.1169	4.0491	1.0895	4.9780	3.1107	4.5300	1.8738		6.0157	4.9213
H10	3.3907	4.5307	2.1100	5.7462	1.0887	4.5646	2.4908	6.6400	6.0157		1.8738
H11	2.6472	4.0491	2.1169	4.9780	1.0895	4.5300	3.1107	6.0157	4.9213	1.8738

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	121.222	O1	C2	H6	115.470
O1	C3	C5	121.222	O1	C3	H7	115.470
C2	O1	C3	117.668	C2	C4	H8	120.351
C2	C4	H9	120.954	C3	C5	H10	120.351
C3	C5	H11	120.954	C4	C2	H6	123.307
C5	C3	H7	123.307	H8	C4	H9	118.695
H10	C5	H11	118.695

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.465
2	C	0.100
3	C	0.100
4	C	-0.409
5	C	-0.409
6	H	0.177
7	H	0.177
8	H	0.177
9	H	0.188
10	H	0.177
11	H	0.188

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	-1.358	1.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.702	0.000	0.000
y	0.000	-26.788	0.000
z	0.000	0.000	-27.629

Traceless
	x	y	z
x	-6.493	0.000	0.000
y	0.000	3.877	0.000
z	0.000	0.000	2.616

Polar
3z²-r²	5.232
x²-y²	-6.914
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>	152.961
(<r²>)^1/2	12.368

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-229.838092
Energy at 298.15K	-229.843975
HF Energy	-229.838092
Nuclear repulsion energy	158.073610

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3179	6.72
2	A	3191	3174	11.07
3	A	3135	3118	8.60
4	A	3113	3096	1.12
5	A	3110	3093	2.62
6	A	3085	3068	11.08
7	A	1651	1642	74.67
8	A	1627	1618	126.33
9	A	1451	1443	5.81
10	A	1432	1424	16.62
11	A	1348	1341	13.71
12	A	1317	1309	2.90
13	A	1172	1166	225.89
14	A	1100	1094	11.64
15	A	979	974	84.59
16	A	975	969	14.34
17	A	962	957	37.25
18	A	863	858	60.79
19	A	851	846	67.58
20	A	806	801	7.50
21	A	711	707	3.02
22	A	687	683	2.59
23	A	578	575	3.11
24	A	428	426	2.05
25	A	259	258	1.77
26	A	197	196	8.59
27	A	89	88	0.17

Unscaled Zero Point Vibrational Energy (zpe) 19156.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19051.1 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 BLYP/3-21G

A	B	C
0.53582	0.09999	0.08711

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.053	-0.800	0.045
C2	1.328	-0.499	0.014
C3	-0.968	0.259	0.282
C4	1.906	0.701	-0.147
C5	-2.221	0.205	-0.184
H6	1.894	-1.423	0.137
H7	-0.585	1.071	0.907
H8	2.993	0.778	-0.136
H9	1.340	1.616	-0.317
H10	-2.939	0.983	0.072
H11	-2.551	-0.621	-0.814

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4143	1.4201	2.4756	2.4009	2.0463	2.1283	3.4354	2.8129	3.3929	2.6476
C2	1.4143		2.4332	1.3416	3.6242	1.0903	2.6315	2.1035	2.1413	4.5181	3.9689
C3	1.4201	2.4332		2.9391	1.3383	3.3231	1.0937	4.0163	2.7435	2.1105	2.1173
C4	2.4756	1.3416	2.9391		4.1570	2.1430	2.7302	1.0895	1.0896	4.8585	4.6967
C5	2.4009	3.6242	1.3383	4.1570		4.4373	2.1490	5.2455	3.8328	1.0892	1.0898
H6	2.0463	1.0903	3.3231	2.1430	4.4373		3.6001	2.4756	3.1228	5.3995	4.6160
H7	2.1283	2.6315	1.0937	2.7302	2.1490	3.6001		3.7384	2.3458	2.4996	3.1130
H8	3.4354	2.1035	4.0163	1.0895	5.2455	2.4756	3.7384		1.8618	5.9392	5.7578
H9	2.8129	2.1413	2.7435	1.0896	3.8328	3.1228	2.3458	1.8618		4.3435	4.5160
H10	3.3929	4.5181	2.1105	4.8585	1.0892	5.3995	2.4996	5.9392	4.3435		1.8729
H11	2.6476	3.9689	2.1173	4.6967	1.0898	4.6160	3.1130	5.7578	4.5160	1.8729

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	127.856	O1	C2	H6	108.892
O1	C3	C5	120.981	O1	C3	H7	115.084
C2	O1	C3	118.287	C2	C4	H8	119.464
C2	C4	H9	123.137	C3	C5	H10	120.429
C3	C5	H11	121.038	C4	C2	H6	123.250
C5	C3	H7	123.853	H8	C4	H9	117.379
H10	C5	H11	118.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.459
2	C	0.067
3	C	0.083
4	C	-0.405
5	C	-0.394
6	H	0.197
7	H	0.186
8	H	0.179
9	H	0.180
10	H	0.178
11	H	0.189

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

	x	y	z	Total
	0.334	0.803	0.273	0.912
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.608	-1.659	0.611
y	-1.659	-29.304	0.873
z	0.611	0.873	-32.478

Traceless
	x	y	z
x	4.283	-1.659	0.611
y	-1.659	0.239	0.873
z	0.611	0.873	-4.522

Polar
3z²-r²	-9.044
x²-y²	2.696
xy	-1.659
xz	0.611
yz	0.873

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

	x	y	z
x	10.863	0.300	0.621
y	0.300	5.897	0.339
z	0.621	0.339	2.781

<r²> (average value of r²) Å²

<r²>	136.285
(<r²>)^1/2	11.674

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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