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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-230.576510
Energy at 298.15K	-230.582117
HF Energy	-229.819478
Nuclear repulsion energy	158.691471

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 MP2/6-311G**

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	3159	3.64
2	A1	3218	3058	3.69
3	A1	3196	3037	19.90
4	A1	1731	1645	2.56
5	A1	1441	1369	0.53
6	A1	1362	1294	5.79
7	A1	1222	1161	19.24
8	A1	870	826	3.50
9	A1	525	499	0.40
10	A1	233	221	0.01
11	A2	956	908	0.00
12	A2	800	760	0.00
13	A2	712	676	0.00
14	A2	64	61	0.00
15	B1	969	921	61.02
16	B1	804	764	98.67
17	B1	683	649	4.54
18	B1	61	58	1.59
19	B2	3325	3159	1.02
20	B2	3217	3057	0.09
21	B2	3190	3031	9.38
22	B2	1685	1601	417.32
23	B2	1431	1360	69.08
24	B2	1335	1268	16.88
25	B2	1230	1168	426.10
26	B2	1030	979	4.68
27	B2	483	459	6.38

Unscaled Zero Point Vibrational Energy (zpe) 19548.1 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 18574.7 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 MP2/6-311G**

A	B	C
1.16125	0.08378	0.07814

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.341
C2	0.000	1.165	-0.374
C3	0.000	-1.165	-0.374
C4	0.000	2.355	0.232
C5	0.000	-2.355	0.232
H6	0.000	1.051	-1.456
H7	0.000	-1.051	-1.456
H8	0.000	3.255	-0.368
H9	0.000	2.429	1.312
H10	0.000	-3.255	-0.368
H11	0.000	-2.429	1.312

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3671	1.3671	2.3580	2.3580	2.0821	2.0821	3.3316	2.6158	3.3316	2.6158
C2	1.3671		2.3301	1.3358	3.5723	1.0884	2.4658	2.0903	2.1074	4.4203	3.9699
C3	1.3671	2.3301		3.5723	1.3358	2.4658	1.0884	4.4203	3.9699	2.0903	2.1074
C4	2.3580	1.3358	3.5723		4.7109	2.1339	3.8016	1.0813	1.0828	5.6427	4.9048
C5	2.3580	3.5723	1.3358	4.7109		3.8016	2.1339	5.6427	4.9048	1.0813	1.0828
H6	2.0821	1.0884	2.4658	2.1339	3.8016		2.1011	2.4589	3.0928	4.4414	4.4466
H7	2.0821	2.4658	1.0884	3.8016	2.1339	2.1011		4.4414	4.4466	2.4589	3.0928
H8	3.3316	2.0903	4.4203	1.0813	5.6427	2.4589	4.4414		1.8722	6.5106	5.9272
H9	2.6158	2.1074	3.9699	1.0828	4.9048	3.0928	4.4466	1.8722		5.9272	4.8577
H10	3.3316	4.4203	2.0903	5.6427	1.0813	4.4414	2.4589	6.5106	5.9272		1.8722
H11	2.6158	3.9699	2.1074	4.9048	1.0828	4.4466	3.0928	5.9272	4.8577	1.8722

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	121.469		O1	C2	H6	115.511
O1	C3	C5	121.469		O1	C3	H7	115.511
C2	O1	C3	116.902		C2	C4	H8	119.340
C2	C4	H9	120.867		C3	C5	H10	119.340
C3	C5	H11	120.867		C4	C2	H6	123.019
C5	C3	H7	123.019		H8	C4	H9	119.793
H10	C5	H11	119.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-230.578288
Energy at 298.15K	-230.584359
HF Energy	-229.819739
Nuclear repulsion energy	161.737509

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 MP2/6-311G**

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	3319	3154	3.31
2	A	3318	3153	4.60
3	A	3246	3085	10.78
4	A	3215	3054	2.95
5	A	3213	3053	1.46
6	A	3192	3033	9.12
7	A	1703	1619	85.72
8	A	1684	1600	146.70
9	A	1446	1374	1.92
10	A	1428	1356	21.85
11	A	1368	1300	55.66
12	A	1332	1266	4.81
13	A	1251	1188	250.65
14	A	1144	1087	15.08
15	A	1012	962	36.47
16	A	996	946	9.70
17	A	984	935	44.18
18	A	892	847	14.94
19	A	843	801	47.01
20	A	824	783	50.59
21	A	746	709	5.54
22	A	723	687	1.48
23	A	582	553	2.62
24	A	459	436	3.83
25	A	297	283	1.61
26	A	206	195	8.59
27	A	96	91	0.72

Unscaled Zero Point Vibrational Energy (zpe) 19758.7 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 18774.7 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 MP2/6-311G**

A	B	C
0.49736	0.10971	0.09467

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.037	-0.836	0.048
C2	1.283	-0.485	-0.016
C3	-0.915	0.176	0.351
C4	1.779	0.753	-0.146
C5	-2.117	0.247	-0.225
H6	1.909	-1.368	0.041
H7	-0.574	0.857	1.129
H8	2.853	0.878	-0.175
H9	1.150	1.628	-0.254
H10	-2.821	1.002	0.096
H11	-2.401	-0.455	-1.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3672	1.3738	2.4210	2.3604	2.0178	2.0795	3.3680	2.7520	3.3368	2.6138
C2	1.3672		2.3237	1.3398	3.4831	1.0846	2.5607	2.0857	2.1299	4.3662	3.8129
C3	1.3738	2.3237		2.7993	1.3346	3.2336	1.0885	3.8689	2.5961	2.0932	2.1053
C4	2.4210	1.3398	2.7993		3.9289	2.1332	2.6779	1.0821	1.0824	4.6131	4.4338
C5	2.3604	3.4831	1.3346	3.9289		4.3458	2.1414	5.0100	3.5472	1.0821	1.0831
H6	2.0178	1.0846	3.2336	2.1332	4.3458		3.5073	2.4460	3.1044	5.2914	4.5274
H7	2.0795	2.5607	1.0885	2.6779	2.1414	3.5073		3.6668	2.3405	2.4773	3.0969
H8	3.3680	2.0857	3.8689	1.0821	5.0100	2.4460	3.6668		1.8620	5.6822	5.4831
H9	2.7520	2.1299	2.5961	1.0824	3.5472	3.1044	2.3405	1.8620		4.0358	4.1843
H10	3.3368	4.3662	2.0932	4.6131	1.0821	5.2914	2.4773	5.6822	4.0358		1.8712
H11	2.6138	3.8129	2.1053	4.4338	1.0831	4.5274	3.0969	5.4831	4.1843	1.8712

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.847		O1	C2	H6	110.238
O1	C3	C5	121.262		O1	C3	H7	114.753
C2	O1	C3	115.943		C2	C4	H8	118.509
C2	C4	H9	122.770		C3	C5	H10	119.661
C3	C5	H11	120.743		C4	C2	H6	122.911
C5	C3	H7	123.877		H8	C4	H9	118.695
H10	C5	H11	119.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability