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

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

	hartrees
Energy at 0K	-231.228568
Energy at 298.15K	-231.234345
HF Energy	-231.228568
Nuclear repulsion energy	158.792732

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 TPSSh/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	3275	3161	7.46
2	A1	3182	3071	0.37
3	A1	3148	3038	31.51
4	A1	1741	1680	4.49
5	A1	1442	1392	0.18
6	A1	1360	1312	5.59
7	A1	1208	1166	16.45
8	A1	861	831	3.10
9	A1	517	499	0.44
10	A1	227	219	0.02
11	A2	980	946	0.00
12	A2	847	817	0.00
13	A2	724	698	0.00
14	A2	125	120	0.00
15	B1	988	954	37.98
16	B1	850	820	87.61
17	B1	691	667	5.28
18	B1	89	86	1.08
19	B2	3275	3161	1.91
20	B2	3182	3070	0.05
21	B2	3144	3034	4.09
22	B2	1689	1630	412.43
23	B2	1431	1381	64.62
24	B2	1335	1288	9.74
25	B2	1219	1176	401.12
26	B2	1030	994	6.30
27	B2	476	460	7.31

Unscaled Zero Point Vibrational Energy (zpe) 19516.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18833.1 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 TPSSh/6-31G(2df,p)

A	B	C
1.17502	0.08362	0.07806

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.353
C2	0.000	1.179	-0.389
C3	0.000	-1.179	-0.389
C4	0.000	2.369	0.236
C5	0.000	-2.369	0.236
H6	0.000	1.101	-1.448
H7	0.000	-1.101	-1.448
H8	0.000	3.259	-0.344
H9	0.000	2.428	1.301
H10	0.000	-3.259	-0.344
H11	0.000	-2.428	1.301

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3926	1.3926	2.3720	2.3720	2.1102	2.1102	3.3329	2.6066	3.3329	2.6066
C2	1.3926		2.3572	1.3448	3.6024	1.0616	2.5130	2.0814	2.1019	4.4383	3.9829
C3	1.3926	2.3572		3.6024	1.3448	2.5130	1.0616	4.4383	3.9829	2.0814	2.1019
C4	2.3720	1.3448	3.6024		4.7382	2.1084	3.8567	1.0624	1.0666	5.6583	4.9137
C5	2.3720	3.6024	1.3448	4.7382		3.8567	2.1084	5.6583	4.9137	1.0624	1.0666
H6	2.1102	1.0616	2.5130	2.1084	3.8567		2.2010	2.4250	3.0528	4.4977	4.4729
H7	2.1102	2.5130	1.0616	3.8567	2.1084	2.2010		4.4977	4.4729	2.4250	3.0528
H8	3.3329	2.0814	4.4383	1.0624	5.6583	2.4250	4.4977		1.8429	6.5189	5.9203
H9	2.6066	2.1019	3.9829	1.0666	4.9137	3.0528	4.4729	1.8429		5.9203	4.8557
H10	3.3329	4.4383	2.0814	5.6583	1.0624	4.4977	2.4250	6.5189	5.9203		1.8429
H11	2.6066	3.9829	2.1019	4.9137	1.0666	4.4729	3.0528	5.9203	4.8557	1.8429

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	120.102		O1	C2	H6	117.968
O1	C3	C5	120.102		O1	C3	H7	117.968
C2	O1	C3	115.628		C2	C4	H8	119.224
C2	C4	H9	120.867		C3	C5	H10	119.224
C3	C5	H11	120.867		C4	C2	H6	121.930
C5	C3	H7	121.930		H8	C4	H9	119.909
H10	C5	H11	119.909

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-231.228347
Energy at 298.15K	-231.234383
HF Energy	-231.228347
Nuclear repulsion energy	161.395049

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 TPSSh/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	3269	3155	5.83
2	A	3266	3152	8.87
3	A	3203	3091	9.63
4	A	3179	3067	1.90
5	A	3175	3064	3.34
6	A	3155	3045	9.45
7	A	1711	1651	89.73
8	A	1689	1630	166.27
9	A	1446	1396	1.08
10	A	1428	1378	21.75
11	A	1368	1320	51.23
12	A	1329	1282	4.51
13	A	1238	1195	266.58
14	A	1137	1097	12.13
15	A	1016	981	39.34
16	A	1007	972	6.22
17	A	995	961	32.39
18	A	879	848	27.18
19	A	868	838	25.90
20	A	847	818	44.51
21	A	736	710	4.57
22	A	721	696	1.92
23	A	584	563	2.69
24	A	443	427	2.07
25	A	278	268	1.50
26	A	210	202	8.10
27	A	96	93	0.19

Unscaled Zero Point Vibrational Energy (zpe) 19636.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18949.2 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 TPSSh/6-31G(2df,p)

A	B	C
0.54289	0.10570	0.09169

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.805	0.062
C2	1.284	-0.492	-0.008
C3	-0.923	0.211	0.309
C4	1.821	0.721	-0.148
C5	-2.149	0.224	-0.207
H6	1.880	-1.397	0.061
H7	-0.552	0.963	1.005
H8	2.898	0.822	-0.177
H9	1.228	1.622	-0.250
H10	-2.850	0.996	0.082
H11	-2.482	-0.539	-0.901

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3621	1.3693	2.4154	2.3616	2.0088	2.0684	3.3671	2.7567	3.3378	2.6380
C2	1.3621		2.3381	1.3338	3.5120	1.0853	2.5522	2.0885	2.1292	4.3943	3.8702
C3	1.3693	2.3381		2.8279	1.3297	3.2411	1.0892	3.9004	2.6331	2.0927	2.1110
C4	2.4154	1.3338	2.8279		4.0007	2.1285	2.6491	1.0828	1.0836	4.6840	4.5456
C5	2.3616	3.5120	1.3297	4.0007		4.3504	2.1362	5.0823	3.6554	1.0826	1.0838
H6	2.0088	1.0853	3.2411	2.1285	4.3504		3.5176	2.4527	3.1042	5.3005	4.5478
H7	2.0684	2.5522	1.0892	2.6491	2.1362	3.5176		3.6499	2.2761	2.4761	3.1002
H8	3.3671	2.0885	3.9004	1.0828	5.0823	2.4527	3.6499		1.8534	5.7564	5.5963
H9	2.7567	2.1292	2.6331	1.0836	3.6554	3.1042	2.2761	1.8534		4.1390	4.3426
H10	3.3378	4.3943	2.0927	4.6840	1.0826	5.3005	2.4761	5.7564	4.1390		1.8601
H11	2.6380	3.8702	2.1110	4.5456	1.0838	4.5478	3.1002	5.5963	4.3426	1.8601

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.263		O1	C2	H6	109.813
O1	C3	C5	122.086		O1	C3	H7	114.080
C2	O1	C3	117.744		C2	C4	H8	119.228
C2	C4	H9	123.137		C3	C5	H10	119.986
C3	C5	H11	121.680		C4	C2	H6	122.923
C5	C3	H7	123.737		H8	C4	H9	117.629
H10	C5	H11	118.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability