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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-230.365879
Energy at 298.15K	-230.371688
HF Energy	-229.760223
Nuclear repulsion energy	159.439072

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 CISD/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	3397	3145	7.52
2	A1	3311	3065	7.82
3	A1	3290	3046	18.20
4	A1	1853	1716	4.50
5	A1	1521	1408	0.19
6	A1	1438	1332	3.73
7	A1	1280	1185	20.67
8	A1	914	846	3.41
9	A1	543	503	0.58
10	A1	243	225	0.01
11	A2	1024	948	0.00
12	A2	917	849	0.00
13	A2	752	696	0.00
14	A2	78	72	0.00
15	B1	1033	957	43.37
16	B1	919	851	123.67
17	B1	727	673	1.65
18	B1	60	55	2.43
19	B2	3397	3145	3.02
20	B2	3308	3062	0.12
21	B2	3282	3039	5.21
22	B2	1810	1675	424.44
23	B2	1511	1399	77.86
24	B2	1406	1301	4.75
25	B2	1292	1197	469.57
26	B2	1089	1009	7.54
27	B2	508	470	6.62

Unscaled Zero Point Vibrational Energy (zpe) 20451.5 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 18934.0 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 CISD/6-31G*

A	B	C
1.17750	0.08436	0.07872

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.328
C2	0.000	1.169	-0.373
C3	0.000	-1.169	-0.373
C4	0.000	2.342	0.235
C5	0.000	-2.342	0.235
H6	0.000	1.065	-1.450
H7	0.000	-1.065	-1.450
H8	0.000	3.248	-0.348
H9	0.000	2.420	1.311
H10	0.000	-3.248	-0.348
H11	0.000	-2.420	1.311

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3632	1.3632	2.3440	2.3440	2.0728	2.0728	3.3177	2.6118	3.3177	2.6118
C2	1.3632		2.3383	1.3211	3.5635	1.0825	2.4801	2.0791	2.0972	4.4173	3.9644
C3	1.3632	2.3383		3.5635	1.3211	2.4801	1.0825	4.4173	3.9644	2.0791	2.0972
C4	2.3440	1.3211	3.5635		4.6843	2.1147	3.8009	1.0772	1.0783	5.6206	4.8822
C5	2.3440	3.5635	1.3211	4.6843		3.8009	2.1147	5.6206	4.8822	1.0772	1.0783
H6	2.0728	1.0825	2.4801	2.1147	3.8009		2.1293	2.4460	3.0756	4.4515	4.4458
H7	2.0728	2.4801	1.0825	3.8009	2.1147	2.1293		4.4515	4.4458	2.4460	3.0756
H8	3.3177	2.0791	4.4173	1.0772	5.6206	2.4460	4.4515		1.8536	6.4962	5.9058
H9	2.6118	2.0972	3.9644	1.0783	4.8822	3.0756	4.4458	1.8536		5.9058	4.8401
H10	3.3177	4.4173	2.0791	5.6206	1.0772	4.4515	2.4460	6.4962	5.9058		1.8536
H11	2.6118	3.9644	2.0972	4.8822	1.0783	4.4458	3.0756	5.9058	4.8401	1.8536

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	121.661		O1	C2	H6	115.409
O1	C3	C5	121.661		O1	C3	H7	115.409
C2	O1	C3	118.104		C2	C4	H8	119.856
C2	C4	H9	121.534		C3	C5	H10	119.856
C3	C5	H11	121.534		C4	C2	H6	122.930
C5	C3	H7	122.930		H8	C4	H9	118.610
H10	C5	H11	118.610

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-230.367005
Energy at 298.15K	-230.373201
HF Energy	-229.760911
Nuclear repulsion energy	162.233823

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 CISD/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	3394	3142	9.22
2	A	3393	3141	6.48
3	A	3341	3093	11.51
4	A	3311	3065	6.24
5	A	3303	3058	1.74
6	A	3291	3047	4.88
7	A	1828	1692	94.44
8	A	1807	1673	162.64
9	A	1525	1412	1.83
10	A	1507	1395	27.97
11	A	1438	1332	48.91
12	A	1404	1300	3.21
13	A	1325	1226	294.87
14	A	1202	1113	16.09
15	A	1071	991	41.61
16	A	1061	982	3.63
17	A	1049	971	34.11
18	A	947	877	59.50
19	A	932	863	15.15
20	A	924	856	60.71
21	A	780	722	4.34
22	A	759	703	0.82
23	A	611	566	2.84
24	A	477	442	3.58
25	A	300	277	1.96
26	A	198	183	9.87
27	A	93	86	0.79

Unscaled Zero Point Vibrational Energy (zpe) 20634.0 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 19103.0 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 CISD/6-31G*

A	B	C
0.52079	0.10833	0.09414

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.809	0.052
C2	1.282	-0.483	-0.009
C3	-0.929	0.192	0.337
C4	1.804	0.726	-0.149
C5	-2.126	0.231	-0.220
H6	1.886	-1.375	0.059
H7	-0.590	0.897	1.085
H8	2.876	0.834	-0.175
H9	1.210	1.619	-0.259
H10	-2.836	0.986	0.078
H11	-2.422	-0.489	-0.966

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3626	1.3695	2.4077	2.3471	2.0065	2.0690	3.3543	2.7484	3.3226	2.6111
C2	1.3626		2.3380	1.3248	3.4882	1.0791	2.5708	2.0742	2.1182	4.3728	3.8260
C3	1.3695	2.3380		2.8270	1.3204	3.2337	1.0820	3.8927	2.6392	2.0811	2.0957
C4	2.4077	1.3248	2.8270		3.9615	2.1135	2.6991	1.0776	1.0780	4.6526	4.4730
C5	2.3471	3.4882	1.3204	3.9615		4.3299	2.1221	5.0380	3.6128	1.0778	1.0786
H6	2.0065	1.0791	3.2337	2.1135	4.3299		3.5137	2.4322	3.0860	5.2785	4.5160
H7	2.0690	2.5708	1.0820	2.6991	2.1221	3.5137		3.6890	2.3597	2.4624	3.0796
H8	3.3543	2.0742	3.8927	1.0776	5.0380	2.4322	3.6890		1.8439	5.7193	5.5179
H9	2.7484	2.1182	2.6392	1.0780	3.6128	3.0860	2.3597	1.8439		4.1086	4.2586
H10	3.3226	4.3728	2.0811	4.6526	1.0778	5.2785	2.4624	5.7193	4.1086		1.8533
H11	2.6111	3.8260	2.0957	4.4730	1.0786	4.5160	3.0796	5.5179	4.2586	1.8533

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.252		O1	C2	H6	109.985
O1	C3	C5	121.504		O1	C3	H7	114.615
C2	O1	C3	117.681		C2	C4	H8	119.044
C2	C4	H9	123.336		C3	C5	H10	120.064
C3	C5	H11	121.427		C4	C2	H6	122.759
C5	C3	H7	123.790		H8	C4	H9	117.608
H10	C5	H11	118.504

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability