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

Vibrational Frequencies calculated at CCD/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	3311	3134	7.50
2	A1	3222	3050	4.05
3	A1	3200	3029	21.48
4	A1	1790	1694	2.47
5	A1	1476	1397	0.13
6	A1	1395	1320	4.50
7	A1	1240	1174	19.49
8	A1	886	838	3.28
9	A1	530	502	0.58
10	A1	238	225	0.04
11	A2	962	911	0.00
12	A2	849	803	0.00
13	A2	717	678	0.00
14	A2	66	62	0.00
15	B1	971	919	51.73
16	B1	851	805	99.87
17	B1	686	649	1.48
18	B1	51	48	2.52
19	B2	3311	3134	2.80
20	B2	3221	3049	0.18
21	B2	3192	3021	5.62
22	B2	1751	1658	328.50
23	B2	1467	1389	62.74
24	B2	1361	1289	2.50
25	B2	1251	1184	393.76
26	B2	1056	999	8.98
27	B2	493	466	4.81

Unscaled Zero Point Vibrational Energy (zpe) 19770.8 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 18713.1 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 CCD/6-31G*

A	B	C
1.15164	0.08347	0.07783

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.336
C2	0.000	1.174	-0.378
C3	0.000	-1.174	-0.378
C4	0.000	2.355	0.236
C5	0.000	-2.355	0.236
H6	0.000	1.066	-1.463
H7	0.000	-1.066	-1.463
H8	0.000	3.269	-0.347
H9	0.000	2.431	1.319
H10	0.000	-3.269	-0.347
H11	0.000	-2.431	1.319

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3745	1.3745	2.3572	2.3572	2.0911	2.0911	3.3395	2.6224	3.3395	2.6224
C2	1.3745		2.3486	1.3313	3.5826	1.0902	2.4889	2.0947	2.1122	4.4432	3.9851
C3	1.3745	2.3486		3.5826	1.3313	2.4889	1.0902	4.4432	3.9851	2.0947	2.1122
C4	2.3572	1.3313	3.5826		4.7102	2.1334	3.8199	1.0843	1.0854	5.6541	4.9071
C5	2.3572	3.5826	1.3313	4.7102		3.8199	2.1334	5.6541	4.9071	1.0843	1.0854
H6	2.0911	1.0902	2.4889	2.1334	3.8199		2.1316	2.4695	3.0993	4.4759	4.4688
H7	2.0911	2.4889	1.0902	3.8199	2.1334	2.1316		4.4759	4.4688	2.4695	3.0993
H8	3.3395	2.0947	4.4432	1.0843	5.6541	2.4695	4.4759		1.8653	6.5376	5.9385
H9	2.6224	2.1122	3.9851	1.0854	4.9071	3.0993	4.4688	1.8653		5.9385	4.8621
H10	3.3395	4.4432	2.0947	5.6541	1.0843	4.4759	2.4695	6.5376	5.9385		1.8653
H11	2.6224	3.9851	2.1122	4.9071	1.0854	4.4688	3.0993	5.9385	4.8621	1.8653

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	121.176		O1	C2	H6	115.602
O1	C3	C5	121.176		O1	C3	H7	115.602
C2	O1	C3	117.372		C2	C4	H8	119.912
C2	C4	H9	121.523		C3	C5	H10	119.912
C3	C5	H11	121.523		C4	C2	H6	123.222
C5	C3	H7	123.222		H8	C4	H9	118.565
H10	C5	H11	118.565

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-230.477321
Energy at 298.15K	-230.483371
HF Energy	-229.758976
Nuclear repulsion energy	161.239096

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 CCD/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	3307	3131	11.56
2	A	3307	3130	3.08
3	A	3247	3073	11.50
4	A	3220	3048	4.54
5	A	3218	3046	1.50
6	A	3199	3028	7.88
7	A	1764	1670	87.58
8	A	1751	1657	106.46
9	A	1481	1401	1.87
10	A	1463	1384	22.27
11	A	1395	1320	37.01
12	A	1361	1288	2.62
13	A	1282	1214	246.86
14	A	1165	1103	14.70
15	A	1035	979	36.22
16	A	1002	948	9.20
17	A	989	936	37.25
18	A	904	856	16.37
19	A	880	833	47.72
20	A	864	818	49.73
21	A	747	707	3.46
22	A	727	688	0.81
23	A	592	560	2.67
24	A	463	438	3.54
25	A	296	280	1.77
26	A	191	181	8.66
27	A	92	87	0.86

Unscaled Zero Point Vibrational Energy (zpe) 19969.9 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 18901.5 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 CCD/6-31G*

A	B	C
0.50451	0.10799	0.09358

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.816	0.059
C2	1.288	-0.490	-0.012
C3	-0.927	0.198	0.334
C4	1.810	0.733	-0.149
C5	-2.139	0.232	-0.220
H6	1.899	-1.388	0.051
H7	-0.582	0.918	1.079
H8	2.889	0.846	-0.183
H9	1.209	1.632	-0.249
H10	-2.852	0.994	0.078
H11	-2.448	-0.502	-0.959

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3680	1.3753	2.4214	2.3633	2.0202	2.0836	3.3757	2.7653	3.3449	2.6338
C2	1.3680		2.3442	1.3370	3.5078	1.0880	2.5821	2.0927	2.1367	4.3984	3.8537
C3	1.3753	2.3442		2.8303	1.3330	3.2521	1.0918	3.9046	2.6380	2.0990	2.1153
C4	2.4214	1.3370	2.8303		3.9813	2.1324	2.6956	1.0851	1.0860	4.6750	4.5067
C5	2.3633	3.5078	1.3330	3.9813		4.3586	2.1400	5.0652	3.6291	1.0854	1.0864
H6	2.0202	1.0880	3.2521	2.1324	4.3586		3.5394	2.4554	3.1123	5.3142	4.5493
H7	2.0836	2.5821	1.0918	2.6956	2.1400	3.5394		3.6939	2.3414	2.4815	3.1061
H8	3.3757	2.0927	3.9046	1.0851	5.0652	2.4554	3.6939		1.8555	5.7486	5.5587
H9	2.7653	2.1367	2.6380	1.0860	3.6291	3.1123	2.3414	1.8555		4.1240	4.2930
H10	3.3449	4.3984	2.0990	4.6750	1.0854	5.3142	2.4815	5.7486	4.1240		1.8646
H11	2.6338	3.8537	2.1153	4.5067	1.0864	4.5493	3.1061	5.5587	4.2930	1.8646

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.047		O1	C2	H6	110.160
O1	C3	C5	121.520		O1	C3	H7	114.769
C2	O1	C3	117.414		C2	C4	H8	119.167
C2	C4	H9	123.390		C3	C5	H10	120.089
C3	C5	H11	121.592		C4	C2	H6	122.791
C5	C3	H7	123.594		H8	C4	H9	117.434
H10	C5	H11	118.309

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability