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

Energy calculated at G2

	hartrees
Energy at 0K	-230.789017
Energy at 298.15K	-230.781926
Nuclear repulsion energy	160.260630

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/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	3449	3249	14.74
2	A1	3377	3182	21.51
3	A1	3355	3161	10.32
4	A1	1913	1802	6.83
5	A1	1581	1490	0.13
6	A1	1489	1403	2.37
7	A1	1326	1249	20.47
8	A1	945	891	4.65
9	A1	558	525	0.69
10	A1	249	235	0.00
11	A2	1094	1031	0.00
12	A2	999	942	0.00
13	A2	783	737	0.00
14	A2	76	72	0.00
15	B1	1102	1039	27.26
16	B1	1002	944	151.46
17	B1	767	723	1.21
18	B1	58	55	2.59
19	B2	3449	3249	6.08
20	B2	3369	3174	2.13
21	B2	3349	3155	1.05
22	B2	1867	1759	504.96
23	B2	1570	1479	102.79
24	B2	1459	1375	10.84
25	B2	1330	1253	563.43
26	B2	1133	1068	10.15
27	B2	527	497	8.93

Unscaled Zero Point Vibrational Energy (zpe) 21087.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 19868.4 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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at G2

	hartrees
Energy at 0K	-230.788944
Energy at 298.15K	-230.795599
HF Energy	-229.761459
Nuclear repulsion energy	162.912096

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/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	3446	3247	20.65
2	A	3445	3246	9.53
3	A	3411	3214	13.02
4	A	3381	3185	9.74
5	A	3360	3166	1.46
6	A	3353	3160	2.68
7	A	1888	1778	103.87
8	A	1864	1756	209.06
9	A	1585	1493	1.55
10	A	1565	1474	38.46
11	A	1489	1403	62.88
12	A	1456	1372	3.44
13	A	1370	1291	353.52
14	A	1243	1171	16.69
15	A	1128	1063	13.77
16	A	1117	1053	10.85
17	A	1110	1045	56.91
18	A	1027	967	65.01
19	A	999	941	77.42
20	A	962	907	17.16
21	A	812	765	5.37
22	A	790	744	0.74
23	A	632	595	3.43
24	A	495	466	4.03
25	A	301	284	2.25
26	A	193	182	10.97
27	A	90	85	0.75

Unscaled Zero Point Vibrational Energy (zpe) 21255.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 20026.7 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 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	127.658		O1	C2	H6	110.060
O1	C3	C5	121.999		O1	C3	H7	114.601
C2	O1	C3	119.188		C2	C4	H8	119.055
C2	C4	H9	123.353		C3	C5	H10	120.062
C3	C5	H11	121.489		C4	C2	H6	122.277
C5	C3	H7	123.335		H8	C4	H9	117.584
H10	C5	H11	118.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability