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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-230.488202
Energy at 298.15K	-230.493867
HF Energy	-229.769758
Nuclear repulsion energy	158.525401

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 MP2/6-31G**

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	3385	3170	4.19
2	A1	3277	3069	2.30
3	A1	3247	3041	23.59
4	A1	1767	1655	2.46
5	A1	1477	1383	0.14
6	A1	1388	1300	4.19
7	A1	1229	1151	19.35
8	A1	879	823	3.72
9	A1	525	491	0.56
10	A1	234	219	0.00
11	A2	971	909	0.00
12	A2	821	769	0.00
13	A2	719	674	0.00
14	A2	84	78	0.00
15	B1	981	919	50.75
16	B1	823	771	94.16
17	B1	685	641	1.00
18	B1	63	59	1.90
19	B2	3385	3170	1.42
20	B2	3276	3068	0.13
21	B2	3241	3035	8.42
22	B2	1725	1615	355.74
23	B2	1466	1373	75.21
24	B2	1359	1273	6.29
25	B2	1243	1164	395.63
26	B2	1047	981	7.62
27	B2	487	456	5.84

Unscaled Zero Point Vibrational Energy (zpe) 19891.9 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 18628.7 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 MP2/6-31G**

A	B	C
1.15650	0.08356	0.07793

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.339
C2	0.000	1.172	-0.378
C3	0.000	-1.172	-0.378
C4	0.000	2.356	0.235
C5	0.000	-2.356	0.235
H6	0.000	1.061	-1.457
H7	0.000	-1.061	-1.457
H8	0.000	3.258	-0.353
H9	0.000	2.427	1.311
H10	0.000	-3.258	-0.353
H11	0.000	-2.427	1.311

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3740	1.3740	2.3585	2.3585	2.0857	2.0857	3.3312	2.6144	3.3312	2.6144
C2	1.3740		2.3441	1.3334	3.5811	1.0846	2.4796	2.0865	2.1043	4.4305	3.9757
C3	1.3740	2.3441		3.5811	1.3334	2.4796	1.0846	4.4305	3.9757	2.0865	2.1043
C4	2.3585	1.3334	3.5811		4.7124	2.1310	3.8128	1.0772	1.0785	5.6453	4.9027
C5	2.3585	3.5811	1.3334	4.7124		3.8128	2.1310	5.6453	4.9027	1.0772	1.0785
H6	2.0857	1.0846	2.4796	2.1310	3.8128		2.1212	2.4592	3.0870	4.4577	4.4525
H7	2.0857	2.4796	1.0846	3.8128	2.1310	2.1212		4.4577	4.4525	2.4592	3.0870
H8	3.3312	2.0865	4.4305	1.0772	5.6453	2.4592	4.4577		1.8608	6.5168	5.9240
H9	2.6144	2.1043	3.9757	1.0785	4.9027	3.0870	4.4525	1.8608		5.9240	4.8539
H10	3.3312	4.4305	2.0865	5.6453	1.0772	4.4577	2.4592	6.5168	5.9240		1.8608
H11	2.6144	3.9757	2.1043	4.9027	1.0785	4.4525	3.0870	5.9240	4.8539	1.8608

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	121.168		O1	C2	H6	115.559
O1	C3	C5	121.168		O1	C3	H7	115.559
C2	O1	C3	117.084		C2	C4	H8	119.505
C2	C4	H9	121.134		C3	C5	H10	119.505
C3	C5	H11	121.134		C4	C2	H6	123.273
C5	C3	H7	123.273		H8	C4	H9	119.361
H10	C5	H11	119.361

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-230.489629
Energy at 298.15K	-230.495701
HF Energy	-229.770124
Nuclear repulsion energy	161.462010

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 MP2/6-31G**

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	3381	3166	3.93
2	A	3379	3165	5.14
3	A	3298	3089	11.22
4	A	3274	3066	2.62
5	A	3272	3064	2.13
6	A	3247	3041	9.79
7	A	1741	1630	83.94
8	A	1723	1614	121.43
9	A	1481	1387	2.20
10	A	1462	1370	27.16
11	A	1388	1300	35.72
12	A	1354	1268	3.49
13	A	1269	1189	251.12
14	A	1156	1082	13.22
15	A	1028	963	40.59
16	A	1010	946	6.12
17	A	995	932	37.73
18	A	897	840	13.84
19	A	857	803	45.93
20	A	840	787	45.46
21	A	748	700	3.05
22	A	728	681	0.72
23	A	588	551	2.66
24	A	458	429	3.10
25	A	297	279	1.83
26	A	204	191	8.66
27	A	95	89	0.71

Unscaled Zero Point Vibrational Energy (zpe) 20085.1 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 18809.7 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 MP2/6-31G**

A	B	C
0.50761	0.10831	0.09362

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

Geometric Data calculated at MP2/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.827	0.048
C2	1.289	-0.488	-0.009
C3	-0.921	0.196	0.336
C4	1.798	0.741	-0.149
C5	-2.133	0.236	-0.216
H6	1.902	-1.375	0.064
H7	-0.567	0.904	1.078
H8	2.869	0.859	-0.168
H9	1.184	1.619	-0.269
H10	-2.834	0.995	0.089
H11	-2.431	-0.489	-0.956

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3737	1.3799	2.4246	2.3616	2.0190	2.0820	3.3703	2.7537	3.3360	2.6150
C2	1.3737		2.3388	1.3373	3.5038	1.0809	2.5622	2.0825	2.1253	4.3835	3.8392
C3	1.3799	2.3388		2.8147	1.3327	3.2422	1.0845	3.8802	2.6112	2.0889	2.1031
C4	2.4246	1.3373	2.8147		3.9635	2.1291	2.6691	1.0778	1.0781	4.6455	4.4781
C5	2.3616	3.5038	1.3327	3.9635		4.3539	2.1380	5.0406	3.5934	1.0779	1.0787
H6	2.0190	1.0809	3.2422	2.1291	4.3539		3.5103	2.4456	3.0968	5.2970	4.5393
H7	2.0820	2.5622	1.0845	2.6691	2.1380	3.5103		3.6553	2.3213	2.4752	3.0910
H8	3.3703	2.0825	3.8802	1.0778	5.0406	2.4456	3.6553		1.8512	5.7109	5.5258
H9	2.7537	2.1253	2.6112	1.0781	3.5934	3.0968	2.3213	1.8512		4.0820	4.2410
H10	3.3360	4.3835	2.0889	4.6455	1.0779	5.2970	2.4752	5.7109	4.0820		1.8601
H11	2.6150	3.8392	2.1031	4.4781	1.0787	4.5393	3.0910	5.5258	4.2410	1.8601

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.844		O1	C2	H6	110.105
O1	C3	C5	121.051		O1	C3	H7	114.782
C2	O1	C3	116.286		C2	C4	H8	118.752
C2	C4	H9	122.894		C3	C5	H10	119.746
C3	C5	H11	121.057		C4	C2	H6	123.047
C5	C3	H7	124.059		H8	C4	H9	118.335
H10	C5	H11	119.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability