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

Vibrational Frequencies calculated at QCISD/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-230.767916
Energy at 298.15K	-230.774031
HF Energy	-229.849757
Nuclear repulsion energy	161.940090

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 QCISD/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	3290	3143	7.73
2	A	3289	3142	2.44
3	A	3234	3090	7.81
4	A	3204	3062	5.63
5	A	3196	3054	1.60
6	A	3186	3044	2.88
7	A	1732	1655	95.75
8	A	1713	1637	161.93
9	A	1462	1397	1.80
10	A	1444	1380	25.08
11	A	1377	1316	51.51
12	A	1341	1281	3.83
13	A	1266	1210	262.66
14	A	1153	1102	13.29
15	A	1024	978	40.80
16	A	1012	967	6.64
17	A	1000	955	39.78
18	A	903	862	47.03
19	A	894	854	13.38
20	A	874	836	50.93
21	A	748	715	6.31
22	A	728	695	2.02
23	A	592	566	2.62
24	A	461	440	3.19
25	A	293	280	1.43
26	A	200	192	7.89
27	A	94	89	0.56

Unscaled Zero Point Vibrational Energy (zpe) 19854.8 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 18971.2 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 QCISD/cc-pVTZ

A	B	C
0.51898	0.10830	0.09369

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.816	0.058
C2	1.283	-0.488	-0.008
C3	-0.920	0.204	0.322
C4	1.805	0.729	-0.148
C5	-2.135	0.229	-0.212
H6	1.892	-1.377	0.054
H7	-0.562	0.938	1.033
H8	2.878	0.829	-0.179
H9	1.204	1.620	-0.251
H10	-2.828	1.002	0.079
H11	-2.450	-0.521	-0.922

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3654	1.3717	2.4161	2.3553	2.0135	2.0735	3.3592	2.7532	3.3277	2.6176
C2	1.3654		2.3319	1.3320	3.4978	1.0800	2.5531	2.0760	2.1234	4.3734	3.8436
C3	1.3717	2.3319		2.8142	1.3274	3.2372	1.0830	3.8815	2.6165	2.0829	2.1014
C4	2.4161	1.3320	2.8142		3.9718	2.1180	2.6528	1.0785	1.0790	4.6463	4.5020
C5	2.3553	3.4978	1.3274	3.9718		4.3440	2.1277	5.0489	3.6176	1.0786	1.0798
H6	2.0135	1.0800	3.2372	2.1180	4.3440		3.5131	2.4277	3.0902	5.2865	4.5331
H7	2.0735	2.5531	1.0830	2.6528	2.1277	3.5131		3.6487	2.2874	2.4598	3.0851
H8	3.3592	2.0760	3.8815	1.0785	5.0489	2.4277	3.6487		1.8525	5.7146	5.5467
H9	2.7532	2.1234	2.6165	1.0790	3.6176	3.0902	2.2874	1.8525		4.0927	4.2882
H10	3.3277	4.3734	2.0829	4.6463	1.0786	5.2865	2.4598	5.7146	4.0927		1.8613
H11	2.6176	3.8436	2.1014	4.5020	1.0798	4.5331	3.0851	5.5467	4.2882	1.8613

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.198		O1	C2	H6	110.307
O1	C3	C5	121.522		O1	C3	H7	114.767
C2	O1	C3	116.852		C2	C4	H8	118.541
C2	C4	H9	123.114		C3	C5	H10	119.567
C3	C5	H11	121.265		C4	C2	H6	122.487
C5	C3	H7	123.624		H8	C4	H9	118.333
H10	C5	H11	119.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability