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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-230.461904
Energy at 298.15K	-230.467566
HF Energy	-229.758500
Nuclear repulsion energy	158.470523

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=FULL/6-31G*

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	3351	3157	3.49
2	A1	3251	3063	2.00
3	A1	3218	3032	23.08
4	A1	1763	1661	2.80
5	A1	1475	1390	0.17
6	A1	1393	1312	4.77
7	A1	1232	1161	21.09
8	A1	881	830	3.02
9	A1	527	497	0.50
10	A1	236	222	0.02
11	A2	967	911	0.00
12	A2	825	777	0.00
13	A2	724	682	0.00
14	A2	86	81	0.00
15	B1	976	920	55.71
16	B1	827	779	105.75
17	B1	687	647	1.75
18	B1	63	59	2.06
19	B2	3351	3157	1.18
20	B2	3250	3062	0.39
21	B2	3212	3027	7.72
22	B2	1722	1622	361.04
23	B2	1465	1381	64.49
24	B2	1361	1282	6.48
25	B2	1246	1174	404.12
26	B2	1051	990	7.31
27	B2	490	462	5.64

Unscaled Zero Point Vibrational Energy (zpe) 19813.7 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 18668.5 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=FULL/6-31G*

A	B	C
1.15393	0.08356	0.07792

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.357
C2	0.000	1.178	-0.391
C3	0.000	-1.178	-0.391
C4	0.000	2.370	0.235
C5	0.000	-2.370	0.235
H6	0.000	1.099	-1.452
H7	0.000	-1.099	-1.452
H8	0.000	3.261	-0.344
H9	0.000	2.426	1.301
H10	0.000	-3.261	-0.344
H11	0.000	-2.426	1.301

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3949	1.3949	2.3729	2.3729	2.1165	2.1165	3.3358	2.6034	3.3358	2.6034
C2	1.3949		2.3551	1.3468	3.6022	1.0637	2.5120	2.0844	2.1030	4.4393	3.9812
C3	1.3949	2.3551		3.6022	1.3468	2.5120	1.0637	4.4393	3.9812	2.0844	2.1030
C4	2.3729	1.3468	3.6022		4.7396	2.1120	3.8578	1.0634	1.0675	5.6610	4.9128
C5	2.3729	3.6022	1.3468	4.7396		3.8578	2.1120	5.6610	4.9128	1.0634	1.0675
H6	2.1165	1.0637	2.5120	2.1120	3.8578		2.1988	2.4293	3.0562	4.4994	4.4731
H7	2.1165	2.5120	1.0637	3.8578	2.1120	2.1988		4.4994	4.4731	2.4293	3.0562
H8	3.3358	2.0844	4.4393	1.0634	5.6610	2.4293	4.4994		1.8454	6.5229	5.9206
H9	2.6034	2.1030	3.9812	1.0675	4.9128	3.0562	4.4731	1.8454		5.9206	4.8519
H10	3.3358	4.4393	2.0844	5.6610	1.0634	4.4994	2.4293	6.5229	5.9206		1.8454
H11	2.6034	3.9812	2.1030	4.9128	1.0675	4.4731	3.0562	5.9206	4.8519	1.8454

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	119.871		O1	C2	H6	118.198
O1	C3	C5	119.871		O1	C3	H7	118.198
C2	O1	C3	115.177		C2	C4	H8	119.265
C2	C4	H9	120.734		C3	C5	H10	119.265
C3	C5	H11	120.734		C4	C2	H6	121.931
C5	C3	H7	121.931		H8	C4	H9	120.001
H10	C5	H11	120.001

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-230.463491
Energy at 298.15K	-230.469552
HF Energy	-229.759040
Nuclear repulsion energy	161.400388

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=FULL/6-31G*

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	3346	3153	3.30
2	A	3345	3152	4.60
3	A	3272	3083	10.42
4	A	3248	3060	2.35
5	A	3247	3059	2.01
6	A	3220	3034	9.38
7	A	1737	1637	84.37
8	A	1720	1621	122.57
9	A	1480	1395	2.05
10	A	1462	1377	21.63
11	A	1394	1313	40.37
12	A	1358	1279	3.55
13	A	1272	1199	254.75
14	A	1161	1094	14.25
15	A	1030	971	37.51
16	A	1006	947	8.68
17	A	991	934	40.78
18	A	898	846	13.80
19	A	860	811	51.68
20	A	844	795	51.57
21	A	750	706	3.36
22	A	731	688	0.87
23	A	590	556	2.52
24	A	460	434	3.23
25	A	298	281	1.83
26	A	204	192	8.87
27	A	94	89	0.77

Unscaled Zero Point Vibrational Energy (zpe) 20008.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 18852.3 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=FULL/6-31G*

A	B	C
0.50591	0.10833	0.09370

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.827	0.048
C2	1.289	-0.487	-0.010
C3	-0.922	0.192	0.341
C4	1.797	0.741	-0.149
C5	-2.130	0.238	-0.218
H6	1.903	-1.379	0.062
H7	-0.572	0.891	1.097
H8	2.872	0.863	-0.169
H9	1.183	1.625	-0.269
H10	-2.839	0.995	0.091
H11	-2.427	-0.480	-0.973

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3729	1.3792	2.4235	2.3607	2.0194	2.0830	3.3740	2.7588	3.3399	2.6194
C2	1.3729		2.3391	1.3364	3.5009	1.0848	2.5669	2.0867	2.1303	4.3867	3.8388
C3	1.3792	2.3391		2.8167	1.3318	3.2438	1.0884	3.8863	2.6191	2.0932	2.1077
C4	2.4235	1.3364	2.8167		3.9594	2.1328	2.6807	1.0820	1.0823	4.6487	4.4737
C5	2.3607	3.5009	1.3318	3.9594		4.3534	2.1413	5.0407	3.5923	1.0821	1.0829
H6	2.0194	1.0848	3.2438	2.1328	4.3534		3.5141	2.4532	3.1059	5.3023	4.5417
H7	2.0830	2.5669	1.0884	2.6807	2.1413	3.5141		3.6693	2.3426	2.4825	3.0997
H8	3.3740	2.0867	3.8863	1.0820	5.0407	2.4532	3.6693		1.8547	5.7180	5.5254
H9	2.7588	2.1303	2.6191	1.0823	3.5923	3.1059	2.3426	1.8547		4.0873	4.2383
H10	3.3399	4.3867	2.0932	4.6487	1.0821	5.3023	2.4825	5.7180	4.0873		1.8640
H11	2.6194	3.8388	2.1077	4.4737	1.0829	4.5417	3.0997	5.5254	4.2383	1.8640

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.877		O1	C2	H6	109.953
O1	C3	C5	121.091		O1	C3	H7	114.651
C2	O1	C3	116.408		C2	C4	H8	118.897
C2	C4	H9	123.126		C3	C5	H10	119.902
C3	C5	H11	121.239		C4	C2	H6	123.166
C5	C3	H7	124.140		H8	C4	H9	117.955
H10	C5	H11	118.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability