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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-230.795444
Energy at 298.15K	-230.788517
Nuclear repulsion energy	160.161476

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 CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-230.794926
Energy at 298.15K	-230.801571
HF Energy	-229.757660
Nuclear repulsion energy	162.801763

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 CBS-Q

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	3432	3432	15.54
2	A	3431	3431	12.09
3	A	3395	3395	12.41
4	A	3366	3366	9.09
5	A	3343	3343	1.65
6	A	3337	3337	2.33
7	A	1884	1884	102.56
8	A	1859	1859	210.34
9	A	1571	1571	1.29
10	A	1551	1551	32.86
11	A	1480	1480	65.54
12	A	1446	1446	3.52
13	A	1359	1359	353.98
14	A	1235	1235	17.46
15	A	1121	1121	14.32
16	A	1109	1109	12.88
17	A	1102	1102	57.37
18	A	1011	1011	58.18
19	A	981	981	70.24
20	A	958	958	16.47
21	A	810	810	5.85
22	A	788	788	0.93
23	A	629	629	3.12
24	A	491	491	4.14
25	A	301	301	2.21
26	A	195	195	10.93
27	A	91	91	0.72

Unscaled Zero Point Vibrational Energy (zpe) 21138.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21138.1 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 CBS-Q

A	B	C
0.49966	0.10860	0.09375

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.793	0.058
C2	1.275	-0.481	-0.011
C3	-0.936	0.188	0.338
C4	1.815	0.716	-0.148
C5	-2.124	0.229	-0.225
H6	1.868	-1.377	0.050
H7	-0.610	0.892	1.088
H8	2.887	0.804	-0.182
H9	1.237	1.619	-0.245
H10	-2.836	0.979	0.073
H11	-2.417	-0.488	-0.974

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3508	1.3588	2.3982	2.3400	1.9932	2.0553	3.3409	2.7452	3.3119	2.6112
C2	1.3508		2.3354	1.3202	3.4786	1.0762	2.5773	2.0687	2.1134	4.3629	3.8152
C3	1.3588	2.3354		2.8425	1.3155	3.2235	1.0786	3.9064	2.6663	2.0753	2.0907
C4	2.3982	1.3202	2.8425		3.9699	2.1026	2.7275	1.0760	1.0766	4.6635	4.4765
C5	2.3400	3.4786	1.3155	3.9699		4.3114	2.1106	5.0440	3.6379	1.0762	1.0770
H6	1.9932	1.0762	3.2235	2.1026	4.3114		3.5160	2.4184	3.0757	5.2607	4.4942
H7	2.0553	2.5773	1.0786	2.7275	2.1106	3.5160		3.7213	2.3915	2.4480	3.0688
H8	3.3409	2.0687	3.9064	1.0760	5.0440	2.4184	3.7213		1.8407	5.7309	5.5158
H9	2.7452	2.1134	2.6663	1.0766	3.6379	3.0757	2.3915	1.8407		4.1355	4.2807
H10	3.3119	4.3629	2.0753	4.6635	1.0762	5.2607	2.4480	5.7309	4.1355		1.8498
H11	2.6112	3.8152	2.0907	4.4765	1.0770	4.4942	3.0688	5.5158	4.2807	1.8498

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.754		O1	C2	H6	109.904
O1	C3	C5	122.086		O1	C3	H7	114.477
C2	O1	C3	119.060		C2	C4	H8	119.042
C2	C4	H9	123.398		C3	C5	H10	120.056
C3	C5	H11	121.506		C4	C2	H6	122.337
C5	C3	H7	123.368		H8	C4	H9	117.552
H10	C5	H11	118.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability