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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-230.624299
Energy at 298.15K	-230.629894
HF Energy	-229.808268
Nuclear repulsion energy	158.747372

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/6-311G*

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	3325	3149	4.28
2	A1	3220	3050	4.27
3	A1	3200	3031	21.01
4	A1	1739	1647	3.14
5	A1	1454	1377	0.67
6	A1	1374	1301	6.07
7	A1	1232	1166	21.57
8	A1	880	833	2.65
9	A1	528	500	0.33
10	A1	235	223	0.00
11	A2	948	898	0.00
12	A2	799	757	0.00
13	A2	716	678	0.00
14	A2	59	56	0.00
15	B1	963	912	71.22
16	B1	803	760	114.31
17	B1	685	649	6.59
18	B1	59	56	1.86
19	B2	3325	3149	1.11
20	B2	3219	3049	0.02
21	B2	3193	3024	8.79
22	B2	1695	1605	416.86
23	B2	1443	1367	62.20
24	B2	1340	1269	15.36
25	B2	1237	1171	435.20
26	B2	1046	991	5.22
27	B2	488	462	6.12

Unscaled Zero Point Vibrational Energy (zpe) 19601.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 18564.9 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/6-311G*

A	B	C
1.16197	0.08380	0.07816

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.335
C2	0.000	1.167	-0.375
C3	0.000	-1.167	-0.375
C4	0.000	2.354	0.235
C5	0.000	-2.354	0.235
H6	0.000	1.059	-1.458
H7	0.000	-1.059	-1.458
H8	0.000	3.258	-0.357
H9	0.000	2.426	1.315
H10	0.000	-3.258	-0.357
H11	0.000	-2.426	1.315

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3660	1.3660	2.3559	2.3559	2.0829	2.0829	3.3311	2.6164	3.3311	2.6164
C2	1.3660		2.3334	1.3345	3.5729	1.0882	2.4756	2.0917	2.1075	4.4251	3.9705
C3	1.3660	2.3334		3.5729	1.3345	2.4756	1.0882	4.4251	3.9705	2.0917	2.1075
C4	2.3559	1.3345	3.5729		4.7076	2.1308	3.8099	1.0809	1.0825	5.6432	4.9005
C5	2.3559	3.5729	1.3345	4.7076		3.8099	2.1308	5.6432	4.9005	1.0809	1.0825
H6	2.0829	1.0882	2.4756	2.1308	3.8099		2.1190	2.4590	3.0912	4.4559	4.4540
H7	2.0829	2.4756	1.0882	3.8099	2.1308	2.1190		4.4559	4.4540	2.4590	3.0912
H8	3.3311	2.0917	4.4251	1.0809	5.6432	2.4590	4.4559		1.8674	6.5166	5.9253
H9	2.6164	2.1075	3.9705	1.0825	4.9005	3.0912	4.4540	1.8674		5.9253	4.8525
H10	3.3311	4.4251	2.0917	5.6432	1.0809	4.4559	2.4590	6.5166	5.9253		1.8674
H11	2.6164	3.9705	2.1075	4.9005	1.0825	4.4540	3.0912	5.9253	4.8525	1.8674

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	121.477		O1	C2	H6	115.682
O1	C3	C5	121.477		O1	C3	H7	115.682
C2	O1	C3	117.326		C2	C4	H8	119.622
C2	C4	H9	121.023		C3	C5	H10	119.622
C3	C5	H11	121.023		C4	C2	H6	122.841
C5	C3	H7	122.841		H8	C4	H9	119.355
H10	C5	H11	119.355

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-230.626318
Energy at 298.15K	-230.632394
HF Energy	-229.808704
Nuclear repulsion energy	161.772911

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/6-311G*

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	3321	3145	3.51
2	A	3319	3143	5.15
3	A	3249	3077	11.74
4	A	3217	3047	3.08
5	A	3215	3045	1.08
6	A	3195	3026	9.59
7	A	1713	1622	85.74
8	A	1693	1604	146.74
9	A	1460	1382	2.71
10	A	1441	1364	17.53
11	A	1376	1303	58.16
12	A	1341	1270	5.32
13	A	1261	1194	254.60
14	A	1157	1096	15.96
15	A	1024	970	37.00
16	A	995	942	15.43
17	A	981	930	45.99
18	A	899	852	14.41
19	A	841	797	61.09
20	A	824	781	54.77
21	A	750	710	6.49
22	A	727	689	2.07
23	A	586	555	2.54
24	A	463	439	3.98
25	A	301	285	1.72
26	A	207	196	9.03
27	A	96	91	0.84

Unscaled Zero Point Vibrational Energy (zpe) 19824.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 18775.7 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/6-311G*

A	B	C
0.49729	0.10964	0.09473

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.036	-0.835	0.043
C2	1.282	-0.483	-0.016
C3	-0.917	0.170	0.355
C4	1.779	0.753	-0.145
C5	-2.115	0.250	-0.226
H6	1.908	-1.367	0.044
H7	-0.583	0.837	1.148
H8	2.853	0.882	-0.171
H9	1.156	1.630	-0.258
H10	-2.824	0.997	0.101
H11	-2.397	-0.438	-1.014

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3664	1.3729	2.4199	2.3598	2.0159	2.0775	3.3682	2.7551	3.3370	2.6167
C2	1.3664		2.3246	1.3385	3.4815	1.0846	2.5646	2.0867	2.1306	4.3671	3.8124
C3	1.3729	2.3246		2.8040	1.3333	3.2317	1.0884	3.8728	2.6086	2.0942	2.1054
C4	2.4199	1.3385	2.8040		3.9273	2.1323	2.6942	1.0816	1.0820	4.6169	4.4289
C5	2.3598	3.4815	1.3333	3.9273		4.3438	2.1399	5.0081	3.5500	1.0817	1.0827
H6	2.0159	1.0846	3.2317	2.1323	4.3438		3.5046	2.4489	3.1047	5.2906	4.5293
H7	2.0775	2.5646	1.0884	2.6942	2.1399	3.5046		3.6805	2.3724	2.4792	3.0964
H8	3.3682	2.0867	3.8728	1.0816	5.0081	2.4489	3.6805		1.8568	5.6851	5.4786
H9	2.7551	2.1306	2.6086	1.0820	3.5500	3.1047	2.3724	1.8568		4.0461	4.1796
H10	3.3370	4.3671	2.0942	4.6169	1.0817	5.2906	2.4792	5.6851	4.0461		1.8667
H11	2.6167	3.8124	2.1054	4.4289	1.0827	4.5293	3.0964	5.4786	4.1796	1.8667

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.922		O1	C2	H6	110.136
O1	C3	C5	121.375		O1	C3	H7	114.651
C2	O1	C3	116.122		C2	C4	H8	118.750
C2	C4	H9	122.992		C3	C5	H10	119.907
C3	C5	H11	120.900		C4	C2	H6	122.937
C5	C3	H7	123.851		H8	C4	H9	118.226
H10	C5	H11	119.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability