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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-230.154369
Energy at 298.15K	-230.159749
HF Energy	-229.690180
Nuclear repulsion energy	154.376049

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/SDD

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	3296	3182	17.75
2	A1	3181	3071	13.93
3	A1	3155	3045	30.85
4	A1	1678	1619	1.63
5	A1	1459	1408	1.75
6	A1	1360	1313	2.60
7	A1	1158	1118	18.34
8	A1	809	781	2.74
9	A1	494	476	0.09
10	A1	216	209	0.24
11	A2	927	894	0.00
12	A2	753	727	0.00
13	A2	676	653	0.00
14	A2	67	65	0.00
15	B1	938	906	124.91
16	B1	751	725	116.28
17	B1	642	620	0.54
18	B1	55	53	4.64
19	B2	3295	3181	6.09
20	B2	3179	3068	3.56
21	B2	3150	3041	4.39
22	B2	1631	1574	335.94
23	B2	1439	1389	59.05
24	B2	1328	1282	0.68
25	B2	1145	1105	378.03
26	B2	1015	980	54.60
27	B2	460	444	3.89

Unscaled Zero Point Vibrational Energy (zpe) 19127.8 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 18464.1 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 MP2/SDD

A	B	C
1.09902	0.07889	0.07360

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

Geometric Data calculated at MP2/SDD

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.340
C2	0.000	1.221	-0.395
C3	0.000	-1.221	-0.395
C4	0.000	2.420	0.248
C5	0.000	-2.420	0.248
H6	0.000	1.116	-1.487
H7	0.000	-1.116	-1.487
H8	0.000	3.343	-0.333
H9	0.000	2.477	1.338
H10	0.000	-3.343	-0.333
H11	0.000	-2.477	1.338

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4252	1.4252	2.4213	2.4213	2.1408	2.1408	3.4095	2.6707	3.4095	2.6707
C2	1.4252		2.4423	1.3600	3.6970	1.0969	2.5800	2.1223	2.1400	4.5641	4.0842
C3	1.4252	2.4423		3.6970	1.3600	2.5800	1.0969	4.5641	4.0842	2.1223	2.1400
C4	2.4213	1.3600	3.6970		4.8391	2.1697	3.9386	1.0906	1.0911	5.7913	5.0167
C5	2.4213	3.6970	1.3600	4.8391		3.9386	2.1697	5.7913	5.0167	1.0906	1.0911
H6	2.1408	1.0969	2.5800	2.1697	3.9386		2.2329	2.5073	3.1351	4.6058	4.5709
H7	2.1408	2.5800	1.0969	3.9386	2.1697	2.2329		4.6058	4.5709	2.5073	3.1351
H8	3.4095	2.1223	4.5641	1.0906	5.7913	2.5073	4.6058		1.8812	6.6850	6.0549
H9	2.6707	2.1400	4.0842	1.0911	5.0167	3.1351	4.5709	1.8812		6.0549	4.9548
H10	3.4095	4.5641	2.1223	5.7913	1.0906	4.6058	2.5073	6.6850	6.0549		1.8812
H11	2.6707	4.0842	2.1400	5.0167	1.0911	4.5709	3.1351	6.0549	4.9548	1.8812

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	120.753		O1	C2	H6	115.561
O1	C3	C5	120.753		O1	C3	H7	115.561
C2	O1	C3	117.927		C2	C4	H8	119.603
C2	C4	H9	121.251		C3	C5	H10	119.603
C3	C5	H11	121.251		C4	C2	H6	123.687
C5	C3	H7	123.687		H8	C4	H9	119.146
H10	C5	H11	119.146

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-230.156581
Energy at 298.15K	-230.162379
HF Energy	-229.690741
Nuclear repulsion energy	156.965961

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/SDD

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	3292	3178	15.55
2	A	3290	3176	19.22
3	A	3243	3131	9.65
4	A	3184	3074	12.84
5	A	3171	3061	0.92
6	A	3159	3049	6.40
7	A	1648	1591	95.49
8	A	1625	1568	104.09
9	A	1456	1405	4.67
10	A	1443	1392	21.31
11	A	1350	1303	16.28
12	A	1330	1284	6.80
13	A	1193	1152	243.69
14	A	1107	1068	11.40
15	A	977	943	78.33
16	A	958	925	14.38
17	A	952	919	76.61
18	A	810	782	9.48
19	A	794	766	105.32
20	A	780	753	29.27
21	A	714	689	4.00
22	A	684	660	1.24
23	A	562	543	2.13
24	A	430	416	5.11
25	A	269	259	2.91
26	A	187	180	11.82
27	A	87	84	1.22

Unscaled Zero Point Vibrational Energy (zpe) 19346.5 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 18675.1 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 MP2/SDD

A	B	C
0.49230	0.10069	0.08765

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.043	-0.832	0.061
C2	1.340	-0.503	-0.009
C3	-0.971	0.221	0.346
C4	1.874	0.746	-0.153
C5	-2.203	0.228	-0.231
H6	1.932	-1.416	0.060
H7	-0.634	0.942	1.100
H8	2.959	0.855	-0.189
H9	1.266	1.646	-0.264
H10	-2.934	0.985	0.060
H11	-2.482	-0.518	-0.976

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4241	1.4324	2.4921	2.4234	2.0596	2.1392	3.4524	2.8212	3.4141	2.6687
C2	1.4241		2.4483	1.3654	3.6247	1.0903	2.6864	2.1198	2.1650	4.5262	3.9432
C3	1.4324	2.4483		2.9355	1.3598	3.3452	1.0961	4.0162	2.7210	2.1251	2.1395
C4	2.4921	1.3654	2.9355		4.1099	2.1734	2.8102	1.0910	1.0918	4.8179	4.6098
C5	2.4234	3.6247	1.3598	4.1099		4.4591	2.1770	5.1994	3.7470	1.0913	1.0915
H6	2.0596	1.0903	3.3452	2.1734	4.4591		3.6369	2.5047	3.1504	5.4256	4.6220
H7	2.1392	2.6864	1.0961	2.8102	2.1770	3.6369		3.8179	2.4421	2.5240	3.1395
H8	3.4524	2.1198	4.0162	1.0910	5.1994	2.5047	3.8179		1.8703	5.8989	5.6664
H9	2.8212	2.1650	2.7210	1.0918	3.7470	3.1504	2.4421	1.8703		4.2632	4.3861
H10	3.4141	4.5262	2.1251	4.8179	1.0913	5.4256	2.5240	5.8989	4.2632		1.8806
H11	2.6687	3.9432	2.1395	4.6098	1.0915	4.6220	3.1395	5.6664	4.3861	1.8806

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.590		O1	C2	H6	109.273
O1	C3	C5	120.413		O1	C3	H7	114.915
C2	O1	C3	117.977		C2	C4	H8	118.881
C2	C4	H9	123.167		C3	C5	H10	119.826
C3	C5	H11	121.185		C4	C2	H6	124.134
C5	C3	H7	124.508		H8	C4	H9	117.928
H10	C5	H11	118.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability