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 MP2/3-21G

	hartrees
Energy at 0K	-228.958075
Energy at 298.15K	-228.963739
HF Energy	-228.482527
Nuclear repulsion energy	156.061076

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3310	3159	5.20
2	A₁	3217	3071	1.44
3	A₁	3175	3031	25.29
4	A₁	1719	1641	4.63
5	A₁	1511	1442	0.41
6	A₁	1397	1334	1.59
7	A₁	1189	1135	15.29
8	A₁	842	804	2.53
9	A₁	509	486	0.54
10	A₁	224	214	0.09
11	A₂	997	952	0.00
12	A₂	876	836	0.00
13	A₂	722	689	0.00
14	A₂	89	85	0.00
15	B₁	1001	956	63.83
16	B₁	879	839	128.95
17	B₁	685	654	0.60
18	B₁	55	53	3.20
19	B₂	3310	3159	1.63
20	B₂	3217	3070	0.16
21	B₂	3172	3027	4.38
22	B₂	1668	1592	279.28
23	B₂	1490	1422	66.97
24	B₂	1372	1309	1.07
25	B₂	1177	1123	355.43
26	B₂	1057	1009	65.41
27	B₂	477	455	5.65

Unscaled Zero Point Vibrational Energy (zpe) 19667.3 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 18772.5 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 MP2/3-21G

A	B	C
1.13418	0.08054	0.07520

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

Geometric Data calculated at MP2/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.349
C2	1.208	-0.384
C3	-1.208	-0.384
C4	2.394	0.234
C5	-2.394	0.234
H6	1.101	-1.468
H7	-1.101	-1.468
H8	3.311	-0.341
H9	2.458	1.315
H10	-3.311	-0.341
H11	-2.458	1.315

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4134	1.4134	2.3968	2.3968	2.1245	2.1245	3.3820	2.6411	3.3820	2.6411
C2	1.4134		2.4162	1.3375	3.6549	1.0889	2.5504	2.1031	2.1098	4.5191	4.0410
C3	1.4134	2.4162		3.6549	1.3375	2.5504	1.0889	4.5191	4.0410	2.1031	2.1098
C4	2.3968	1.3375	3.6549		4.7881	2.1377	3.8871	1.0823	1.0831	5.7337	4.9711
C5	2.3968	3.6549	1.3375	4.7881		3.8871	2.1377	5.7337	4.9711	1.0823	1.0831
H6	2.1245	1.0889	2.5504	2.1377	3.8871		2.2013	2.4808	3.0966	4.5531	4.5178
H7	2.1245	2.5504	1.0889	3.8871	2.1377	2.2013		4.5531	4.5178	2.4808	3.0966
H8	3.3820	2.1031	4.5191	1.0823	5.7337	2.4808	4.5531		1.8631	6.6216	6.0019
H9	2.6411	2.1098	4.0410	1.0831	4.9711	3.0966	4.5178	1.8631		6.0019	4.9161
H10	3.3820	4.5191	2.1031	5.7337	1.0823	4.5531	2.4808	6.6216	6.0019		1.8631
H11	2.6411	4.0410	2.1098	4.9711	1.0831	4.5178	3.0966	6.0019	4.9161	1.8631

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	121.189	O1	C2	H6	115.601
O1	C3	C5	121.189	O1	C3	H7	115.601
C2	O1	C3	117.468	C2	C4	H8	120.346
C2	C4	H9	120.933	C3	C5	H10	120.346
C3	C5	H11	120.933	C4	C2	H6	123.209
C5	C3	H7	123.209	H8	C4	H9	118.721
H10	C5	H11	118.721

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.541	-0.223
2	C	0.129	0.142
3	C	0.129	0.142
4	C	-0.448	-0.563
5	C	-0.448	-0.563
6	H	0.193	0.105
7	H	0.193	0.105
8	H	0.192	0.207
9	H	0.205	0.220
10	H	0.192	0.207
11	H	0.205	0.220

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	-1.550	1.550
CHELPG
AIM
ESP	0.000	0.000	-1.549	1.549

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.232	0.000	0.000
y	0.000	-27.076	0.000
z	0.000	0.000	-28.252

Traceless
	x	y	z
x	-6.569	0.000	0.000
y	0.000	4.166	0.000
z	0.000	0.000	2.402

Polar
3z²-r²	4.804
x²-y²	-7.157
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	1.797	0.000	0.000
y	0.000	11.268	0.000
z	0.000	0.000	5.693

<r²> (average value of r²) Å²

<r²>	152.551
(<r²>)^1/2	12.351

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-228.961694
Energy at 298.15K	-228.967715
HF Energy	-228.485354
Nuclear repulsion energy	158.794857

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3154	4.46
2	A	3302	3151	7.76
3	A	3245	3098	9.20
4	A	3214	3068	1.83
5	A	3211	3064	1.65
6	A	3184	3040	8.91
7	A	1692	1615	69.27
8	A	1672	1596	85.22
9	A	1515	1446	5.04
10	A	1496	1428	22.89
11	A	1402	1338	10.61
12	A	1375	1312	3.21
13	A	1226	1170	216.64
14	A	1147	1095	10.41
15	A	1024	977	44.87
16	A	1013	967	38.93
17	A	1011	965	58.33
18	A	906	865	76.73
19	A	900	859	51.47
20	A	842	804	10.40
21	A	753	719	2.55
22	A	723	690	1.06
23	A	587	560	3.16
24	A	448	428	3.52
25	A	278	266	2.49
26	A	192	183	9.48
27	A	79	76	0.91

Unscaled Zero Point Vibrational Energy (zpe) 19869.7 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 18965.6 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 MP2/3-21G

A	B	C
0.49546	0.10378	0.09005

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.842	0.054
C2	1.327	-0.486	-0.013
C3	-0.962	0.200	0.348
C4	1.837	0.746	-0.147
C5	-2.167	0.239	-0.227
H6	1.936	-1.380	0.055
H7	-0.626	0.912	1.099
H8	2.912	0.877	-0.177
H9	1.223	1.631	-0.258
H10	-2.890	0.990	0.065
H11	-2.450	-0.487	-0.980

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4135	1.4219	2.4663	2.4027	2.0475	2.1236	3.4229	2.7939	3.3886	2.6467
C2	1.4135		2.4164	1.3404	3.5749	1.0835	2.6467	2.0969	2.1342	4.4689	3.8984
C3	1.4219	2.4164		2.8941	1.3362	3.3133	1.0879	3.9668	2.6807	2.1033	2.1096
C4	2.4663	1.3404	2.8941		4.0371	2.1376	2.7651	1.0828	1.0834	4.7385	4.5378
C5	2.4027	3.5749	1.3362	4.0371		4.4198	2.1419	5.1190	3.6648	1.0830	1.0833
H6	2.0475	1.0835	3.3133	2.1376	4.4198		3.5921	2.4696	3.1102	5.3768	4.5939
H7	2.1236	2.6467	1.0879	2.7651	2.1419	3.5921		3.7606	2.4033	2.4908	3.0994
H8	3.4229	2.0969	3.9668	1.0828	5.1190	2.4696	3.7606		1.8515	5.8081	5.5901
H9	2.7939	2.1342	2.6807	1.0834	3.6648	3.1102	2.4033	1.8515		4.1751	4.3005
H10	3.3886	4.4689	2.1033	4.7385	1.0830	5.3768	2.4908	5.8081	4.1751		1.8623
H11	2.6467	3.8984	2.1096	4.5378	1.0833	4.5939	3.0994	5.5901	4.3005	1.8623

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	127.147	O1	C2	H6	109.458
O1	C3	C5	121.159	O1	C3	H7	114.935
C2	O1	C3	116.913	C2	C4	H8	119.463
C2	C4	H9	123.062	C3	C5	H10	120.431
C3	C5	H11	121.006	C4	C2	H6	123.394
C5	C3	H7	123.835	H8	C4	H9	117.449
H10	C5	H11	118.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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