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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-230.731389
Energy at 298.15K	-230.737146
HF Energy	-229.849832
Nuclear repulsion energy	159.106367

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/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	3324	3156	1.56
2	A1	3220	3058	3.10
3	A1	3198	3036	15.06
4	A1	1733	1645	2.31
5	A1	1444	1371	0.64
6	A1	1364	1295	4.91
7	A1	1218	1157	15.98
8	A1	870	826	3.73
9	A1	524	498	0.41
10	A1	234	222	0.01
11	A2	965	916	0.00
12	A2	847	804	0.00
13	A2	722	686	0.00
14	A2	103	97	0.00
15	B1	980	931	51.31
16	B1	851	808	97.43
17	B1	696	661	7.81
18	B1	74	71	1.38
19	B2	3324	3156	0.36
20	B2	3219	3057	0.35
21	B2	3192	3031	8.67
22	B2	1686	1601	425.67
23	B2	1433	1361	72.35
24	B2	1334	1267	13.69
25	B2	1230	1168	423.29
26	B2	1033	980	6.41
27	B2	486	461	6.28

Unscaled Zero Point Vibrational Energy (zpe) 19651.2 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 18658.8 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/cc-pVTZ

A	B	C
1.17393	0.08410	0.07848

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

Geometric Data calculated at MP2/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	1.170	-0.388
C3	0.000	-1.170	-0.388
C4	0.000	2.364	0.232
C5	0.000	-2.364	0.232
H6	0.000	1.089	-1.445
H7	0.000	-1.089	-1.445
H8	0.000	3.247	-0.354
H9	0.000	2.424	1.294
H10	0.000	-3.247	-0.354
H11	0.000	-2.424	1.294

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3898	1.3898	2.3672	2.3672	2.1094	2.1094	3.3252	2.5971	3.3252	2.5971
C2	1.3898		2.3409	1.3445	3.5880	1.0602	2.4946	2.0772	2.0979	4.4179	3.9684
C3	1.3898	2.3409		3.5880	1.3445	2.4946	1.0602	4.4179	3.9684	2.0772	2.0979
C4	2.3672	1.3445	3.5880		4.7273	2.1061	3.8384	1.0601	1.0644	5.6414	4.9039
C5	2.3672	3.5880	1.3445	4.7273		3.8384	2.1061	5.6414	4.9039	1.0601	1.0644
H6	2.1094	1.0602	2.4946	2.1061	3.8384		2.1783	2.4184	3.0472	4.4717	4.4548
H7	2.1094	2.4946	1.0602	3.8384	2.1061	2.1783		4.4717	4.4548	2.4184	3.0472
H8	3.3252	2.0772	4.4179	1.0601	5.6414	2.4184	4.4717		1.8426	6.4947	5.9057
H9	2.5971	2.0979	3.9684	1.0644	4.9039	3.0472	4.4548	1.8426		5.9057	4.8474
H10	3.3252	4.4179	2.0772	5.6414	1.0601	4.4717	2.4184	6.4947	5.9057		1.8426
H11	2.5971	3.9684	2.0979	4.9039	1.0644	4.4548	3.0472	5.9057	4.8474	1.8426

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	119.922		O1	C2	H6	118.233
O1	C3	C5	119.922		O1	C3	H7	118.233
C2	O1	C3	114.738		C2	C4	H8	119.025
C2	C4	H9	120.682		C3	C5	H10	119.025
C3	C5	H11	120.682		C4	C2	H6	121.844
C5	C3	H7	121.844		H8	C4	H9	120.293
H10	C5	H11	120.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-230.732355
Energy at 298.15K	-230.738458
HF Energy	-229.849380
Nuclear repulsion energy	162.104955

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/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	3319	3151	1.72
2	A	3318	3151	2.48
3	A	3247	3083	7.44
4	A	3217	3054	2.20
5	A	3215	3052	2.05
6	A	3195	3034	6.92
7	A	1705	1619	92.32
8	A	1685	1600	157.40
9	A	1447	1374	1.79
10	A	1429	1357	23.18
11	A	1366	1297	53.42
12	A	1328	1261	4.48
13	A	1253	1190	254.30
14	A	1143	1085	14.10
15	A	1014	962	41.35
16	A	1005	954	3.40
17	A	992	942	41.64
18	A	891	846	24.46
19	A	878	834	33.63
20	A	853	810	50.90
21	A	748	710	6.45
22	A	727	691	2.28
23	A	585	556	2.65
24	A	458	435	3.26
25	A	296	281	1.41
26	A	210	200	8.05
27	A	93	88	0.53

Unscaled Zero Point Vibrational Energy (zpe) 19808.9 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 18808.6 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/cc-pVTZ

A	B	C
0.51158	0.10937	0.09433

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.826	0.053
C2	1.282	-0.488	-0.010
C3	-0.912	0.196	0.327
C4	1.788	0.739	-0.147
C5	-2.127	0.234	-0.212
H6	1.901	-1.370	0.052
H7	-0.551	0.919	1.048
H8	2.860	0.850	-0.175
H9	1.172	1.617	-0.256
H10	-2.814	1.006	0.091
H11	-2.438	-0.504	-0.935

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3651	1.3713	2.4146	2.3562	2.0150	2.0728	3.3563	2.7444	3.3255	2.6142
C2	1.3651		2.3226	1.3345	3.4901	1.0799	2.5412	2.0751	2.1220	4.3612	3.8331
C3	1.3713	2.3226		2.7954	1.3294	3.2313	1.0837	3.8612	2.5896	2.0810	2.0998
C4	2.4146	1.3345	2.7954		3.9482	2.1221	2.6333	1.0775	1.0779	4.6167	4.4752
C5	2.3562	3.4901	1.3294	3.9482		4.3434	2.1312	5.0247	3.5777	1.0775	1.0787
H6	2.0150	1.0799	3.2313	2.1221	4.3434		3.4993	2.4291	3.0905	5.2804	4.5331
H7	2.0728	2.5412	1.0837	2.6333	2.1312	3.4993		3.6243	2.2711	2.4591	3.0853
H8	3.3563	2.0751	3.8612	1.0775	5.0247	2.4291	3.6243		1.8556	5.6826	5.5205
H9	2.7444	2.1220	2.5896	1.0779	3.5777	3.0905	2.2711	1.8556		4.0482	4.2420
H10	3.3255	4.3612	2.0810	4.6167	1.0775	5.2804	2.4591	5.6826	4.0482		1.8641
H11	2.6142	3.8331	2.0998	4.4752	1.0787	4.5331	3.0853	5.5205	4.2420	1.8641

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.859		O1	C2	H6	110.459
O1	C3	C5	121.482		O1	C3	H7	114.693
C2	O1	C3	116.157		C2	C4	H8	118.316
C2	C4	H9	122.834		C3	C5	H10	119.303
C3	C5	H11	121.030		C4	C2	H6	122.676
C5	C3	H7	123.738		H8	C4	H9	118.833
H10	C5	H11	119.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability