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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-230.496125
Energy at 298.15K	-230.501821
HF Energy	-229.778538
Nuclear repulsion energy	157.927264

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-pVDZ

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	3342	3183	2.24
2	A1	3228	3075	3.86
3	A1	3205	3053	18.62
4	A1	1742	1660	2.44
5	A1	1430	1362	0.55
6	A1	1349	1285	5.19
7	A1	1219	1161	18.91
8	A1	871	829	3.47
9	A1	523	498	0.50
10	A1	231	220	0.02
11	A2	961	916	0.00
12	A2	825	786	0.00
13	A2	719	684	0.00
14	A2	97	92	0.00
15	B1	973	927	47.19
16	B1	829	789	89.55
17	B1	687	655	4.09
18	B1	70	66	1.32
19	B2	3342	3183	0.60
20	B2	3227	3074	0.21
21	B2	3199	3048	8.64
22	B2	1695	1615	415.95
23	B2	1423	1355	78.57
24	B2	1325	1262	8.85
25	B2	1228	1170	415.78
26	B2	1028	979	5.15
27	B2	480	457	6.10

Unscaled Zero Point Vibrational Energy (zpe) 19623.3 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 18691.2 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/cc-pVDZ

A	B	C
1.14908	0.08309	0.07749

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.348
C2	0.000	1.166	-0.374
C3	0.000	-1.166	-0.374
C4	0.000	2.367	0.230
C5	0.000	-2.367	0.230
H6	0.000	1.049	-1.465
H7	0.000	-1.049	-1.465
H8	0.000	3.270	-0.381
H9	0.000	2.447	1.319
H10	0.000	-3.270	-0.381
H11	0.000	-2.447	1.319

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3713	1.3713	2.3695	2.3695	2.0944	2.0944	3.3500	2.6325	3.3500	2.6325
C2	1.3713		2.3322	1.3438	3.5839	1.0978	2.4690	2.1036	2.1228	4.4358	3.9898
C3	1.3713	2.3322		3.5839	1.3438	2.4690	1.0978	4.4358	3.9898	2.1036	2.1228
C4	2.3695	1.3438	3.5839		4.7332	2.1474	3.8127	1.0906	1.0923	5.6694	4.9349
C5	2.3695	3.5839	1.3438	4.7332		3.8127	2.1474	5.6694	4.9349	1.0906	1.0923
H6	2.0944	1.0978	2.4690	2.1474	3.8127		2.0970	2.4716	3.1159	4.4522	4.4688
H7	2.0944	2.4690	1.0978	3.8127	2.1474	2.0970		4.4522	4.4688	2.4716	3.1159
H8	3.3500	2.1036	4.4358	1.0906	5.6694	2.4716	4.4522		1.8894	6.5394	5.9640
H9	2.6325	2.1228	3.9898	1.0923	4.9349	3.1159	4.4688	1.8894		5.9640	4.8933
H10	3.3500	4.4358	2.1036	5.6694	1.0906	4.4522	2.4716	6.5394	5.9640		1.8894
H11	2.6325	3.9898	2.1228	4.9349	1.0923	4.4688	3.1159	5.9640	4.8933	1.8894

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	121.553		O1	C2	H6	115.600
O1	C3	C5	121.553		O1	C3	H7	115.600
C2	O1	C3	116.504		C2	C4	H8	119.209
C2	C4	H9	120.901		C3	C5	H10	119.209
C3	C5	H11	120.901		C4	C2	H6	122.846
C5	C3	H7	122.846		H8	C4	H9	119.890
H10	C5	H11	119.890

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-230.497419
Energy at 298.15K	-230.503479
HF Energy	-229.778626
Nuclear repulsion energy	160.831343

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-pVDZ

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	3336	3178	2.04
2	A	3334	3176	3.59
3	A	3257	3102	10.58
4	A	3224	3071	2.55
5	A	3223	3070	1.98
6	A	3201	3049	8.61
7	A	1714	1633	84.83
8	A	1695	1615	152.18
9	A	1436	1368	1.82
10	A	1417	1350	28.30
11	A	1358	1294	50.65
12	A	1320	1258	3.74
13	A	1250	1190	251.13
14	A	1140	1086	14.33
15	A	1011	963	36.16
16	A	999	951	5.12
17	A	986	939	39.76
18	A	892	849	16.43
19	A	860	819	36.29
20	A	834	794	47.27
21	A	742	707	4.53
22	A	721	686	1.11
23	A	582	555	2.52
24	A	453	432	3.27
25	A	294	280	1.55
26	A	207	197	8.28
27	A	94	89	0.56

Unscaled Zero Point Vibrational Energy (zpe) 19789.2 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 18849.2 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/cc-pVDZ

A	B	C
0.49810	0.10810	0.09325

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.836	0.052
C2	1.285	-0.490	-0.012
C3	-0.917	0.188	0.339
C4	1.799	0.749	-0.149
C5	-2.136	0.243	-0.220
H6	1.912	-1.384	0.048
H7	-0.562	0.903	1.093
H8	2.885	0.860	-0.176
H9	1.177	1.640	-0.259
H10	-2.838	1.016	0.097
H11	-2.440	-0.488	-0.973

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3713	1.3778	2.4361	2.3729	2.0280	2.0925	3.3886	2.7757	3.3556	2.6329
C2	1.3713		2.3303	1.3480	3.5052	1.0938	2.5633	2.0993	2.1462	4.3910	3.8474
C3	1.3778	2.3303		2.8156	1.3429	3.2492	1.0980	3.8944	2.6167	2.1064	2.1215
C4	2.4361	1.3480	2.8156		3.9684	2.1449	2.6717	1.0917	1.0919	4.6512	4.4923
C5	2.3729	3.5052	1.3429	3.9684		4.3714	2.1540	5.0589	3.5956	1.0915	1.0926
H6	2.0280	1.0938	3.2492	2.1449	4.3714		3.5270	2.4557	3.1266	5.3225	4.5598
H7	2.0925	2.5633	1.0980	2.6717	2.1540	3.5270		3.6726	2.3223	2.4875	3.1198
H8	3.3886	2.0993	3.8944	1.0917	5.0589	2.4557	3.6726		1.8792	5.7312	5.5505
H9	2.7757	2.1462	2.6167	1.0919	3.5956	3.1266	2.3223	1.8792		4.0783	4.2565
H10	3.3556	4.3910	2.1064	4.6512	1.0915	5.3225	2.4875	5.7312	4.0783		1.8885
H11	2.6329	3.8474	2.1215	4.4923	1.0926	4.5598	3.1198	5.5505	4.2565	1.8885

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.232		O1	C2	H6	110.202
O1	C3	C5	121.419		O1	C3	H7	114.913
C2	O1	C3	115.913		C2	C4	H8	118.364
C2	C4	H9	122.847		C3	C5	H10	119.473
C3	C5	H11	120.827		C4	C2	H6	122.559
C5	C3	H7	123.570		H8	C4	H9	118.770
H10	C5	H11	119.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability