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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-41.770846
Energy at 298.15K	-41.776298
HF Energy	-41.080651
Nuclear repulsion energy	85.562454

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/CEP-121G*

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	3321	3164	6.60
2	A1	3211	3060	6.25
3	A1	3193	3042	22.70
4	A1	1706	1625	1.92
5	A1	1445	1377	0.45
6	A1	1362	1297	5.60
7	A1	1211	1154	20.43
8	A1	864	823	3.14
9	A1	517	493	0.17
10	A1	231	220	0.01
11	A2	914	871	0.00
12	A2	725	691	0.00
13	A2	667	636	0.00
14	A2	66	63	0.00
15	B1	932	888	94.86
16	B1	715	681	118.98
17	B1	641	611	1.91
18	B1	61	58	1.73
19	B2	3321	3164	1.79
20	B2	3210	3058	0.28
21	B2	3187	3036	8.40
22	B2	1662	1584	401.38
23	B2	1433	1365	80.35
24	B2	1324	1262	15.88
25	B2	1215	1158	435.78
26	B2	1030	982	7.12
27	B2	479	456	6.04

Unscaled Zero Point Vibrational Energy (zpe) 19320.1 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 18408.2 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 MP2/CEP-121G*

A	B	C
1.13749	0.08252	0.07694

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.352
C2	0.000	1.176	-0.377
C3	0.000	-1.176	-0.377
C4	0.000	2.373	0.238
C5	0.000	-2.373	0.238
H6	0.000	1.061	-1.461
H7	0.000	-1.061	-1.461
H8	0.000	3.275	-0.361
H9	0.000	2.448	1.320
H10	0.000	-3.275	-0.361
H11	0.000	-2.448	1.320

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3843	1.3843	2.3754	2.3754	2.1012	2.1012	3.3518	2.6328	3.3518	2.6328
C2	1.3843		2.3528	1.3452	3.6020	1.0904	2.4859	2.0985	2.1212	4.4513	4.0026
C3	1.3843	2.3528		3.6020	1.3452	2.4859	1.0904	4.4513	4.0026	2.0985	2.1212
C4	2.3754	1.3452	3.6020		4.7452	2.1471	3.8309	1.0833	1.0847	5.6792	4.9410
C5	2.3754	3.6020	1.3452	4.7452		3.8309	2.1471	5.6792	4.9410	1.0833	1.0847
H6	2.1012	1.0904	2.4859	2.1471	3.8309		2.1212	2.4725	3.1087	4.4729	4.4779
H7	2.1012	2.4859	1.0904	3.8309	2.1471	2.1212		4.4729	4.4779	2.4725	3.1087
H8	3.3518	2.0985	4.4513	1.0833	5.6792	2.4725	4.4729		1.8736	6.5498	5.9653
H9	2.6328	2.1212	4.0026	1.0847	4.9410	3.1087	4.4779	1.8736		5.9653	4.8970
H10	3.3518	4.4513	2.0985	5.6792	1.0833	4.4729	2.4725	6.5498	5.9653		1.8736
H11	2.6328	4.0026	2.1212	4.9410	1.0847	4.4779	3.1087	5.9653	4.8970	1.8736

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	120.972		O1	C2	H6	115.709
O1	C3	C5	120.972		O1	C3	H7	115.709
C2	O1	C3	116.389		C2	C4	H8	119.175
C2	C4	H9	121.233		C3	C5	H10	119.175
C3	C5	H11	121.233		C4	C2	H6	123.320
C5	C3	H7	123.320		H8	C4	H9	119.593
H10	C5	H11	119.593

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-41.772811
Energy at 298.15K	-41.778759
HF Energy	-41.080890
Nuclear repulsion energy	87.149065

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/CEP-121G*

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	3316	3159	5.17
2	A	3314	3158	7.02
3	A	3246	3093	12.19
4	A	3208	3057	5.02
5	A	3205	3054	0.59
6	A	3189	3039	8.29
7	A	1679	1600	88.80
8	A	1663	1584	140.56
9	A	1449	1381	2.41
10	A	1431	1363	24.43
11	A	1360	1295	51.62
12	A	1325	1262	4.77
13	A	1243	1184	256.83
14	A	1137	1083	15.57
15	A	1007	960	38.33
16	A	970	924	18.38
17	A	960	914	56.89
18	A	882	840	13.11
19	A	777	740	96.33
20	A	766	730	31.08
21	A	724	690	2.09
22	A	708	675	0.73
23	A	574	546	2.31
24	A	453	432	3.95
25	A	298	284	1.70
26	A	201	191	9.05
27	A	90	86	1.02

Unscaled Zero Point Vibrational Energy (zpe) 19586.6 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 18662.1 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 MP2/CEP-121G*

A	B	C
0.48599	0.10830	0.09341

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.848	0.043
C2	1.297	-0.488	-0.017
C3	-0.922	0.178	0.360
C4	1.786	0.763	-0.146
C5	-2.129	0.250	-0.229
H6	1.925	-1.372	0.046
H7	-0.585	0.840	1.158
H8	2.862	0.894	-0.174
H9	1.156	1.637	-0.264
H10	-2.839	1.000	0.100
H11	-2.408	-0.439	-1.018

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3845	1.3908	2.4420	2.3767	2.0321	2.0957	3.3906	2.7745	3.3562	2.6281
C2	1.3845		2.3468	1.3497	3.5103	1.0866	2.5850	2.0937	2.1439	4.3970	3.8379
C3	1.3908	2.3468		2.8164	1.3444	3.2567	1.0904	3.8878	2.6139	2.1022	2.1184
C4	2.4420	1.3497	2.8164		3.9493	2.1486	2.7069	1.0840	1.0842	4.6382	4.4495
C5	2.3767	3.5103	1.3444	3.9493		4.3747	2.1573	5.0323	3.5651	1.0841	1.0849
H6	2.0321	1.0866	3.2567	2.1486	4.3747		3.5254	2.4620	3.1216	5.3223	4.5579
H7	2.0957	2.5850	1.0904	2.7069	2.1573	3.5254		3.6956	2.3842	2.4956	3.1139
H8	3.3906	2.0937	3.8878	1.0840	5.0323	2.4620	3.6956		1.8637	5.7089	5.5011
H9	2.7745	2.1439	2.6139	1.0842	3.5651	3.1216	2.3842	1.8637		4.0615	4.1927
H10	3.3562	4.3970	2.1022	4.6382	1.0841	5.3223	2.4956	5.7089	4.0615		1.8731
H11	2.6281	3.8379	2.1184	4.4495	1.0849	4.5579	3.1139	5.5011	4.1927	1.8731

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.545		O1	C2	H6	110.059
O1	C3	C5	120.669		O1	C3	H7	114.725
C2	O1	C3	115.475		C2	C4	H8	118.295
C2	C4	H9	123.125		C3	C5	H10	119.532
C3	C5	H11	121.022		C4	C2	H6	123.393
C5	C3	H7	124.424		H8	C4	H9	118.530
H10	C5	H11	119.440

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability