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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-230.362374
Energy at 298.15K	-230.368185
HF Energy	-229.760271
Nuclear repulsion energy	159.495219

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 CID/6-31G*

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	3401	3141	7.11
2	A1	3314	3061	7.56
3	A1	3293	3042	17.94
4	A1	1857	1715	4.38
5	A1	1522	1406	0.20
6	A1	1439	1330	3.77
7	A1	1282	1184	20.90
8	A1	915	845	3.38
9	A1	544	503	0.59
10	A1	243	225	0.01
11	A2	1024	946	0.00
12	A2	918	848	0.00
13	A2	753	695	0.00
14	A2	77	71	0.00
15	B1	1034	955	43.29
16	B1	920	850	124.10
17	B1	727	672	1.67
18	B1	59	55	2.47
19	B2	3401	3141	2.91
20	B2	3311	3058	0.07
21	B2	3285	3034	5.46
22	B2	1814	1676	422.07
23	B2	1512	1397	77.59
24	B2	1407	1299	4.52
25	B2	1295	1196	467.75
26	B2	1090	1007	7.30
27	B2	508	470	6.48

Unscaled Zero Point Vibrational Energy (zpe) 20472.4 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 18910.4 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 CID/6-31G*

A	B	C
1.17817	0.08443	0.07878

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.328
C2	0.000	1.169	-0.373
C3	0.000	-1.169	-0.373
C4	0.000	2.341	0.235
C5	0.000	-2.341	0.235
H6	0.000	1.065	-1.450
H7	0.000	-1.065	-1.450
H8	0.000	3.247	-0.347
H9	0.000	2.419	1.310
H10	0.000	-3.247	-0.347
H11	0.000	-2.419	1.310

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3627	1.3627	2.3430	2.3430	2.0724	2.0724	3.3167	2.6108	3.3167	2.6108
C2	1.3627		2.3377	1.3205	3.5623	1.0824	2.4799	2.0785	2.0965	4.4162	3.9629
C3	1.3627	2.3377		3.5623	1.3205	2.4799	1.0824	4.4162	3.9629	2.0785	2.0965
C4	2.3430	1.3205	3.5623		4.6824	2.1140	3.8000	1.0770	1.0782	5.6187	4.8800
C5	2.3430	3.5623	1.3205	4.6824		3.8000	2.1140	5.6187	4.8800	1.0770	1.0782
H6	2.0724	1.0824	2.4799	2.1140	3.8000		2.1295	2.4453	3.0747	4.4508	4.4448
H7	2.0724	2.4799	1.0824	3.8000	2.1140	2.1295		4.4508	4.4448	2.4453	3.0747
H8	3.3167	2.0785	4.4162	1.0770	5.6187	2.4453	4.4508		1.8531	6.4945	5.9036
H9	2.6108	2.0965	3.9629	1.0782	4.8800	3.0747	4.4448	1.8531		5.9036	4.8378
H10	3.3167	4.4162	2.0785	5.6187	1.0770	4.4508	2.4453	6.4945	5.9036		1.8531
H11	2.6108	3.9629	2.0965	4.8800	1.0782	4.4448	3.0747	5.9036	4.8378	1.8531

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	121.662		O1	C2	H6	115.418
O1	C3	C5	121.662		O1	C3	H7	115.418
C2	O1	C3	118.126		C2	C4	H8	119.871
C2	C4	H9	121.534		C3	C5	H10	119.871
C3	C5	H11	121.534		C4	C2	H6	122.920
C5	C3	H7	122.920		H8	C4	H9	118.596
H10	C5	H11	118.596

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-230.363491
Energy at 298.15K	-230.369690
HF Energy	-229.760958
Nuclear repulsion energy	162.294851

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 CID/6-31G*

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	3397	3138	8.81
2	A	3396	3137	6.15
3	A	3343	3088	11.37
4	A	3313	3061	5.94
5	A	3306	3054	1.81
6	A	3293	3042	5.06
7	A	1832	1692	94.84
8	A	1811	1673	160.42
9	A	1526	1410	1.84
10	A	1508	1393	28.05
11	A	1439	1330	49.01
12	A	1405	1298	3.17
13	A	1327	1226	293.24
14	A	1203	1112	16.32
15	A	1072	990	40.71
16	A	1062	981	3.95
17	A	1049	969	33.71
18	A	948	876	59.90
19	A	934	863	15.23
20	A	926	855	60.80
21	A	780	721	4.36
22	A	760	702	0.82
23	A	612	565	2.84
24	A	478	441	3.61
25	A	300	277	1.96
26	A	197	182	9.85
27	A	93	86	0.80

Unscaled Zero Point Vibrational Energy (zpe) 20655.8 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 19079.8 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 CID/6-31G*

A	B	C
0.52076	0.10844	0.09424

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.809	0.052
C2	1.282	-0.483	-0.009
C3	-0.929	0.191	0.338
C4	1.803	0.727	-0.149
C5	-2.124	0.232	-0.220
H6	1.886	-1.374	0.059
H7	-0.591	0.894	1.088
H8	2.874	0.835	-0.175
H9	1.208	1.619	-0.259
H10	-2.835	0.985	0.079
H11	-2.420	-0.487	-0.968

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3621	1.3690	2.4066	2.3461	2.0063	2.0686	3.3532	2.7470	3.3217	2.6101
C2	1.3621		2.3372	1.3241	3.4865	1.0790	2.5708	2.0737	2.1175	4.3712	3.8239
C3	1.3690	2.3372		2.8258	1.3197	3.2329	1.0819	3.8913	2.6380	2.0805	2.0949
C4	2.4066	1.3241	2.8258		3.9586	2.1127	2.6998	1.0774	1.0778	4.6501	4.4693
C5	2.3461	3.4865	1.3197	3.9586		4.3286	2.1213	5.0350	3.6094	1.0777	1.0784
H6	2.0063	1.0790	3.2329	2.1127	4.3286		3.5129	2.4316	3.0851	5.2772	4.5148
H7	2.0686	2.5708	1.0819	2.6998	2.1213	3.5129		3.6891	2.3613	2.4617	3.0787
H8	3.3532	2.0737	3.8913	1.0774	5.0350	2.4316	3.6891		1.8435	5.7166	5.5142
H9	2.7470	2.1175	2.6380	1.0778	3.6094	3.0851	2.3613	1.8435		4.1058	4.2540
H10	3.3217	4.3712	2.0805	4.6501	1.0777	5.2772	2.4617	5.7166	4.1058		1.8529
H11	2.6101	3.8239	2.0949	4.4693	1.0784	4.5148	3.0787	5.5142	4.2540	1.8529

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.235		O1	C2	H6	110.006
O1	C3	C5	121.508		O1	C3	H7	114.622
C2	O1	C3	117.685		C2	C4	H8	119.059
C2	C4	H9	123.333		C3	C5	H10	120.080
C3	C5	H11	121.424		C4	C2	H6	122.754
C5	C3	H7	123.778		H8	C4	H9	117.595
H10	C5	H11	118.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability