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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-230.619530
Energy at 298.15K	-230.625289
HF Energy	-229.787676
Nuclear repulsion energy	159.147513

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3354	3168	0.68
2	A1	3247	3067	2.34
3	A1	3220	3041	13.88
4	A1	1745	1648	2.68
5	A1	1448	1368	0.29
6	A1	1375	1299	5.93
7	A1	1224	1156	17.31
8	A1	874	825	2.90
9	A1	527	498	0.54
10	A1	235	222	0.00
11	A2	983	929	0.00
12	A2	852	805	0.00
13	A2	733	692	0.00
14	A2	105	99	0.00
15	B1	993	938	39.47
16	B1	855	807	87.81
17	B1	701	662	4.74
18	B1	72	68	1.32
19	B2	3354	3168	0.14
20	B2	3246	3066	2.02
21	B2	3214	3035	9.98
22	B2	1699	1605	392.09
23	B2	1438	1358	63.17
24	B2	1343	1269	11.42
25	B2	1240	1171	378.90
26	B2	1037	980	4.46
27	B2	482	455	5.66

Unscaled Zero Point Vibrational Energy (zpe) 19796.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 18697.8 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 MP2/6-31G(2df,p)

A	B	C
1.17272	0.08420	0.07856

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.343
C2	0.000	1.161	-0.371
C3	0.000	-1.161	-0.371
C4	0.000	2.349	0.228
C5	0.000	-2.349	0.228
H6	0.000	1.044	-1.450
H7	0.000	-1.044	-1.450
H8	0.000	3.244	-0.374
H9	0.000	2.435	1.305
H10	0.000	-3.244	-0.374
H11	0.000	-2.435	1.305

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3633	1.3633	2.3523	2.3523	2.0757	2.0757	3.3225	2.6179	3.3225	2.6179
C2	1.3633		2.3226	1.3306	3.5615	1.0861	2.4558	2.0827	2.1048	4.4053	3.9675
C3	1.3633	2.3226		3.5615	1.3306	2.4558	1.0861	4.4053	3.9675	2.0827	2.1048
C4	2.3523	1.3306	3.5615		4.6990	2.1263	3.7864	1.0786	1.0801	5.6259	4.9041
C5	2.3523	3.5615	1.3306	4.6990		3.7864	2.1263	5.6259	4.9041	1.0786	1.0801
H6	2.0757	1.0861	2.4558	2.1263	3.7864		2.0888	2.4486	3.0864	4.4213	4.4383
H7	2.0757	2.4558	1.0861	3.7864	2.1263	2.0888		4.4213	4.4383	2.4486	3.0864
H8	3.3225	2.0827	4.4053	1.0786	5.6259	2.4486	4.4213		1.8642	6.4880	5.9221
H9	2.6179	2.1048	3.9675	1.0801	4.9041	3.0864	4.4383	1.8642		5.9221	4.8699
H10	3.3225	4.4053	2.0827	5.6259	1.0786	4.4213	2.4486	6.4880	5.9221		1.8642
H11	2.6179	3.9675	2.1048	4.9041	1.0801	4.4383	3.0864	5.9221	4.8699	1.8642

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	121.662		O1	C2	H6	115.406
O1	C3	C5	121.662		O1	C3	H7	115.406
C2	O1	C3	116.828		C2	C4	H8	119.273
C2	C4	H9	121.290		C3	C5	H10	119.273
C3	C5	H11	121.290		C4	C2	H6	122.932
C5	C3	H7	122.932		H8	C4	H9	119.436
H10	C5	H11	119.436

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-230.620807
Energy at 298.15K	-230.626917
HF Energy	-229.787499
Nuclear repulsion energy	162.127388

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3348	3163	0.86
2	A	3347	3161	1.77
3	A	3265	3084	6.81
4	A	3243	3063	1.46
5	A	3242	3062	4.36
6	A	3218	3040	7.39
7	A	1716	1621	85.38
8	A	1698	1604	139.26
9	A	1452	1371	2.13
10	A	1433	1354	21.89
11	A	1379	1302	49.62
12	A	1338	1264	3.70
13	A	1261	1191	232.03
14	A	1148	1085	13.41
15	A	1027	970	32.17
16	A	1016	960	7.20
17	A	1007	951	32.45
18	A	897	847	20.46
19	A	883	834	31.27
20	A	858	810	45.22
21	A	756	714	4.72
22	A	737	696	1.39
23	A	587	555	2.50
24	A	455	430	2.95
25	A	300	284	1.64
26	A	211	199	7.98
27	A	94	89	0.59

Unscaled Zero Point Vibrational Energy (zpe) 19957.8 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 18850.1 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 MP2/6-31G(2df,p)

A	B	C
0.50831	0.10962	0.09457

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.829	0.048
C2	1.279	-0.485	-0.011
C3	-0.912	0.188	0.334
C4	1.786	0.742	-0.147
C5	-2.122	0.240	-0.214
H6	1.898	-1.371	0.055
H7	-0.552	0.895	1.076
H8	2.859	0.858	-0.169
H9	1.170	1.621	-0.262
H10	-2.816	1.006	0.098
H11	-2.431	-0.483	-0.956

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3635	1.3699	2.4157	2.3561	2.0112	2.0710	3.3601	2.7504	3.3286	2.6173
C2	1.3635		2.3172	1.3342	3.4834	1.0828	2.5367	2.0793	2.1240	4.3590	3.8286
C3	1.3699	2.3172		2.7954	1.3296	3.2248	1.0861	3.8624	2.5972	2.0857	2.1024
C4	2.4157	1.3342	2.7954		3.9406	2.1253	2.6426	1.0795	1.0796	4.6156	4.4650
C5	2.3561	3.4834	1.3296	3.9406		4.3391	2.1348	5.0193	3.5710	1.0794	1.0804
H6	2.0112	1.0828	3.2248	2.1253	4.3391		3.4892	2.4374	3.0958	5.2790	4.5334
H7	2.0710	2.5367	1.0861	2.6426	2.1348	3.4892		3.6309	2.2986	2.4683	3.0909
H8	3.3601	2.0793	3.8624	1.0795	5.0193	2.4374	3.6309		1.8553	5.6828	5.5135
H9	2.7504	2.1240	2.5972	1.0796	3.5710	3.0958	2.2986	1.8553		4.0495	4.2286
H10	3.3286	4.3590	2.0857	4.6156	1.0794	5.2790	2.4683	5.6828	4.0495		1.8638
H11	2.6173	3.8286	2.1024	4.4650	1.0804	4.5334	3.0909	5.5135	4.2286	1.8638

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.139		O1	C2	H6	110.074
O1	C3	C5	121.558		O1	C3	H7	114.476
C2	O1	C3	115.937		C2	C4	H8	118.586
C2	C4	H9	122.921		C3	C5	H10	119.584
C3	C5	H11	121.117		C4	C2	H6	122.781
C5	C3	H7	123.871		H8	C4	H9	118.475
H10	C5	H11	119.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability