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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-230.806690
Energy at 298.15K	-230.812512
HF Energy	-229.850660
Nuclear repulsion energy	159.660590

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/cc-pVTZ

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	3326	3158	1.68
2	A1	3241	3077	2.48
3	A1	3210	3047	15.17
4	A1	1748	1660	2.40
5	A1	1454	1380	0.76
6	A1	1372	1302	5.30
7	A1	1224	1162	15.85
8	A1	874	830	3.67
9	A1	528	501	0.42
10	A1	235	223	0.01
11	A2	976	927	0.00
12	A2	866	822	0.00
13	A2	732	695	0.00
14	A2	112	107	0.00
15	B1	992	942	50.89
16	B1	870	826	99.43
17	B1	706	670	7.31
18	B1	81	77	1.39
19	B2	3326	3158	0.40
20	B2	3240	3076	0.48
21	B2	3204	3042	8.55
22	B2	1700	1614	430.08
23	B2	1442	1369	72.16
24	B2	1342	1274	17.37
25	B2	1239	1176	422.83
26	B2	1038	986	5.86
27	B2	489	464	6.55

Unscaled Zero Point Vibrational Energy (zpe) 19783.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18782.5 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/cc-pVTZ

A	B	C
1.18525	0.08462	0.07898

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.361
C2	0.000	1.167	-0.387
C3	0.000	-1.167	-0.387
C4	0.000	2.358	0.230
C5	0.000	-2.358	0.230
H6	0.000	1.086	-1.440
H7	0.000	-1.086	-1.440
H8	0.000	3.239	-0.354
H9	0.000	2.417	1.290
H10	0.000	-3.239	-0.354
H11	0.000	-2.417	1.290

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3869	1.3869	2.3612	2.3612	2.1037	2.1037	3.3170	2.5891	3.3170	2.5891
C2	1.3869		2.3350	1.3407	3.5787	1.0564	2.4874	2.0717	2.0914	4.4065	3.9573
C3	1.3869	2.3350		3.5787	1.3407	2.4874	1.0564	4.4065	3.9573	2.0717	2.0914
C4	2.3612	1.3407	3.5787		4.7152	2.0995	3.8273	1.0573	1.0616	5.6269	4.8906
C5	2.3612	3.5787	1.3407	4.7152		3.8273	2.0995	5.6269	4.8906	1.0573	1.0616
H6	2.1037	1.0564	2.4874	2.0995	3.8273		2.1718	2.4115	3.0375	4.4592	4.4412
H7	2.1037	2.4874	1.0564	3.8273	2.0995	2.1718		4.4592	4.4412	2.4115	3.0375
H8	3.3170	2.0717	4.4065	1.0573	5.6269	2.4115	4.4592		1.8381	6.4778	5.8898
H9	2.5891	2.0914	3.9573	1.0616	4.8906	3.0375	4.4412	1.8381		5.8898	4.8336
H10	3.3170	4.4065	2.0717	5.6269	1.0573	4.4592	2.4115	6.4778	5.8898		1.8381
H11	2.5891	3.9573	2.0914	4.8906	1.0616	4.4412	3.0375	5.8898	4.8336	1.8381

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	119.916		O1	C2	H6	118.240
O1	C3	C5	119.916		O1	C3	H7	118.240
C2	O1	C3	114.664		C2	C4	H8	119.048
C2	C4	H9	120.613		C3	C5	H10	119.048
C3	C5	H11	120.613		C4	C2	H6	121.844
C5	C3	H7	121.844		H8	C4	H9	120.338
H10	C5	H11	120.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-230.807574
Energy at 298.15K	-230.813710
HF Energy	-229.850191
Nuclear repulsion energy	162.649684

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/cc-pVTZ

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	3322	3153	1.68
2	A	3320	3152	2.78
3	A	3258	3093	5.27
4	A	3238	3074	1.35
5	A	3234	3070	4.20
6	A	3210	3047	7.08
7	A	1720	1633	93.80
8	A	1699	1613	160.38
9	A	1457	1384	1.74
10	A	1440	1367	23.25
11	A	1379	1309	60.02
12	A	1338	1270	4.59
13	A	1261	1197	252.15
14	A	1151	1093	14.12
15	A	1021	969	39.91
16	A	1014	963	3.37
17	A	1001	950	42.29
18	A	900	855	43.15
19	A	891	846	16.07
20	A	869	825	51.24
21	A	753	715	6.32
22	A	735	698	2.33
23	A	591	561	2.64
24	A	462	439	3.17
25	A	297	282	1.40
26	A	213	202	8.11
27	A	92	87	0.49

Unscaled Zero Point Vibrational Energy (zpe) 19933.0 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18924.4 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/cc-pVTZ

A	B	C
0.51807	0.10985	0.09478

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.820	0.053
C2	1.278	-0.487	-0.008
C3	-0.910	0.198	0.321
C4	1.786	0.734	-0.147
C5	-2.123	0.231	-0.209
H6	1.893	-1.366	0.056
H7	-0.549	0.924	1.033
H8	2.854	0.842	-0.172
H9	1.175	1.610	-0.257
H10	-2.808	1.002	0.090
H11	-2.435	-0.510	-0.922

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3603	1.3662	2.4063	2.3486	2.0084	2.0646	3.3445	2.7339	3.3142	2.6049
C2	1.3603		2.3158	1.3299	3.4819	1.0752	2.5321	2.0679	2.1137	4.3494	3.8239
C3	1.3662	2.3158		2.7885	1.3248	3.2209	1.0787	3.8503	2.5829	2.0739	2.0914
C4	2.4063	1.3299	2.7885		3.9425	2.1128	2.6235	1.0734	1.0737	4.6079	4.4687
C5	2.3486	3.4819	1.3248	3.9425		4.3306	2.1217	5.0149	3.5748	1.0735	1.0745
H6	2.0084	1.0752	3.2209	2.1128	4.3306		3.4877	2.4185	3.0773	5.2638	4.5193
H7	2.0646	2.5321	1.0787	2.6235	2.1217	3.4877		3.6115	2.2598	2.4486	3.0718
H8	3.3445	2.0679	3.8503	1.0734	5.0149	2.4185	3.6115		1.8488	5.6702	5.5103
H9	2.7339	2.1137	2.5829	1.0737	3.5748	3.0773	2.2598	1.8488		4.0433	4.2383
H10	3.3142	4.3494	2.0739	4.6079	1.0735	5.2638	2.4486	5.6702	4.0433		1.8574
H11	2.6049	3.8239	2.0914	4.4687	1.0745	4.5193	3.0718	5.5103	4.2383	1.8574

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.876		O1	C2	H6	110.555
O1	C3	C5	121.554		O1	C3	H7	114.720
C2	O1	C3	116.290		C2	C4	H8	118.337
C2	C4	H9	122.773		C3	C5	H10	119.337
C3	C5	H11	120.953		C4	C2	H6	122.561
C5	C3	H7	123.631		H8	C4	H9	118.873
H10	C5	H11	119.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability