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/STO-3G

	hartrees
Energy at 0K	-226.853888
Energy at 298.15K	-226.859822
Nuclear repulsion energy	163.370211

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3129	0.13
2	A	3702	3022	0.15
3	A	3666	2993	57.24
4	A	2049	1673	33.31
5	A	1710	1396	0.15
6	A	1547	1263	0.34
7	A	1308	1068	0.12
8	A	1213	991	2.98
9	A	1111	907	11.09
10	A	1007	822	9.83
11	A	836	683	0.99
12	A	687	561	5.07
13	A	276	225	0.43
14	A	146	120	0.92
15	B	3831	3128	2.74
16	B	3700	3021	0.05
17	B	3661	2989	45.74
18	B	2044	1669	93.23
19	B	1694	1383	39.84
20	B	1537	1255	2.36
21	B	1425	1163	117.75
22	B	1209	987	6.42
23	B	1132	924	2.99
24	B	1100	899	38.63
25	B	782	638	0.79
26	B	483	394	4.11
27	B	58	48	3.48

Unscaled Zero Point Vibrational Energy (zpe) 22872.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 18675.7 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/STO-3G

A	B	C
0.32666	0.14309	0.10786

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

Geometric Data calculated at HF/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.079
C2	0.000	1.197	0.352
C3	0.000	-1.197	0.352
C4	0.582	1.454	-0.795
C5	-0.582	-1.454	-0.795
H6	-0.500	1.980	0.921
H7	0.500	-1.980	0.921
H8	0.546	2.449	-1.209
H9	1.100	0.704	-1.372
H10	-0.546	-2.449	-1.209
H11	-1.100	-0.704	-1.372

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4001	1.4001	2.4419	2.4419	2.0487	2.0487	3.3956	2.7771	3.3956	2.7771
C2	1.4001		2.3940	1.3119	2.9467	1.0896	3.2664	2.0747	2.1040	4.0040	2.7927
C3	1.4001	2.3940		2.9467	1.3119	3.2664	1.0896	4.0040	2.7927	2.0747	2.1040
C4	2.4419	1.3119	2.9467		3.1327	2.0958	3.8400	1.0786	1.0787	4.0843	2.7968
C5	2.4419	2.9467	1.3119	3.1327		3.8400	2.0958	4.0843	2.7968	1.0786	1.0787
H6	2.0487	1.0896	3.2664	2.0958	3.8400		4.0853	2.4188	3.0736	4.9153	3.5812
H7	2.0487	3.2664	1.0896	3.8400	2.0958	4.0853		4.9153	3.5812	2.4188	3.0736
H8	3.3956	2.0747	4.0040	1.0786	4.0843	2.4188	4.9153		1.8381	5.0190	3.5612
H9	2.7771	2.1040	2.7927	1.0787	2.7968	3.0736	3.5812	1.8381		3.5612	2.6124
H10	3.3956	4.0040	2.0747	4.0843	1.0786	4.9153	2.4188	5.0190	3.5612		1.8381
H11	2.7771	2.7927	2.1040	2.7968	1.0787	3.5812	3.0736	3.5612	2.6124	1.8381

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	128.396	O1	C2	H6	110.126
O1	C3	C5	128.396	O1	C3	H7	110.126
C2	O1	C3	117.508	C2	C4	H8	120.110
C2	C4	H9	123.014	C3	C5	H10	120.110
C3	C5	H11	123.014	C4	C2	H6	121.273
C5	C3	H7	121.273	H8	C4	H9	116.871
H10	C5	H11	116.871

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.236
2	C	0.070
3	C	0.070
4	C	-0.167
5	C	-0.167
6	H	0.075
7	H	0.075
8	H	0.071
9	H	0.070
10	H	0.071
11	H	0.070

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	-0.820	0.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.903	-1.030	0.000
y	-1.030	-25.370	0.000
z	0.000	0.000	-29.444

Traceless
	x	y	z
x	-1.496	-1.030	0.000
y	-1.030	3.803	0.000
z	0.000	0.000	-2.308

Polar
3z²-r²	-4.615
x²-y²	-3.532
xy	-1.030
xz	0.000
yz	0.000

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

	x	y	z
x	1.990	0.174	0.000
y	0.174	4.625	0.000
z	0.000	0.000	4.288

<r²> (average value of r²) Å²

<r²>	115.178
(<r²>)^1/2	10.732

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-226.857900
Energy at 298.15K	-226.863973
HF Energy	-226.857900
Nuclear repulsion energy	160.995338

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3129	0.66
2	A	3830	3127	1.32
3	A	3707	3027	0.10
4	A	3696	3018	0.50
5	A	3667	2994	51.63
6	A	3657	2986	80.99
7	A	2061	1683	127.76
8	A	2044	1669	34.43
9	A	1712	1398	13.05
10	A	1693	1382	29.34
11	A	1544	1261	2.35
12	A	1530	1249	16.16
13	A	1446	1181	123.59
14	A	1282	1047	6.45
15	A	1216	993	6.80
16	A	1204	983	10.59
17	A	1169	954	11.55
18	A	1111	907	21.81
19	A	1087	888	28.69
20	A	1011	825	4.45
21	A	830	678	1.46
22	A	791	646	2.02
23	A	653	533	1.71
24	A	486	397	2.01
25	A	322	263	1.55
26	A	179	146	6.31
27	A	88	72	0.69

Unscaled Zero Point Vibrational Energy (zpe) 22923.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 18716.9 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/STO-3G

A	B	C
0.51514	0.10698	0.09234

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.047	-0.840	0.049
C2	1.299	-0.474	0.001
C3	-0.935	0.213	0.312
C4	1.817	0.723	-0.148
C5	-2.141	0.233	-0.202
H6	1.927	-1.360	0.076
H7	-0.585	0.967	1.015
H8	2.888	0.847	-0.177
H9	1.223	1.617	-0.249
H10	-2.844	1.008	0.062
H11	-2.476	-0.525	-0.894

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3962	1.4016	2.4410	2.3655	2.0421	2.1187	3.3930	2.7826	3.3519	2.6243
C2	1.3962		2.3571	1.3124	3.5172	1.0890	2.5795	2.0736	2.1071	4.4001	3.8802
C3	1.4016	2.3571		2.8360	1.3110	3.2739	1.0889	3.9052	2.6353	2.0832	2.0916
C4	2.4410	1.3124	2.8360		3.9881	2.0979	2.6802	1.0782	1.0781	4.6743	4.5327
C5	2.3655	3.5172	1.3110	3.9881		4.3774	2.1067	5.0655	3.6380	1.0792	1.0800
H6	2.0421	1.0890	3.2739	2.0979	4.3774		3.5511	2.4204	3.0765	5.3263	4.5855
H7	2.1187	2.5795	1.0889	2.6802	2.1067	3.5511		3.6740	2.3006	2.4515	3.0735
H8	3.3930	2.0736	3.9052	1.0782	5.0655	2.4204	3.6740		1.8350	5.7387	5.5826
H9	2.7826	2.1071	2.6353	1.0781	3.6380	3.0765	2.3006	1.8350		4.1245	4.3235
H10	3.3519	4.4001	2.0832	4.6743	1.0792	5.3263	2.4515	5.7387	4.1245		1.8438
H11	2.6243	3.8802	2.0916	4.5327	1.0800	4.5855	3.0735	5.5826	4.3235	1.8438

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	128.599	O1	C2	H6	109.889
O1	C3	C5	121.358	O1	C3	H7	116.018
C2	O1	C3	114.804	C2	C4	H8	120.002
C2	C4	H9	123.346	C3	C5	H10	120.980
C3	C5	H11	121.740	C4	C2	H6	121.484
C5	C3	H7	122.499	H8	C4	H9	116.652
H10	C5	H11	117.276

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.232
2	C	0.070
3	C	0.065
4	C	-0.174
5	C	-0.154
6	H	0.076
7	H	0.069
8	H	0.070
9	H	0.065
10	H	0.070
11	H	0.074

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

	x	y	z	Total
	0.319	0.856	0.300	0.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.181	-1.325	0.271
y	-1.325	-28.361	0.618
z	0.271	0.618	-28.890

Traceless
	x	y	z
x	2.444	-1.325	0.271
y	-1.325	-0.825	0.618
z	0.271	0.618	-1.619

Polar
3z²-r²	-3.238
x²-y²	2.180
xy	-1.325
xz	0.271
yz	0.618

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

	x	y	z
x	6.403	0.214	0.597
y	0.214	3.690	0.223
z	0.597	0.223	1.449

<r²> (average value of r²) Å²

<r²>	129.210
(<r²>)^1/2	11.367

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

using model chemistry: HF/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: HF/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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