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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-230.470512
Energy at 298.15K	-230.476168
HF Energy	-229.758699
Nuclear repulsion energy	158.540401

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 MP3/6-31G*

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	3336	3131	6.52
2	A1	3245	3046	3.22
3	A1	3222	3024	21.38
4	A1	1797	1686	3.11
5	A1	1483	1392	0.14
6	A1	1400	1314	4.39
7	A1	1248	1171	19.87
8	A1	890	835	3.11
9	A1	533	500	0.56
10	A1	238	224	0.03
11	A2	968	909	0.00
12	A2	842	790	0.00
13	A2	721	676	0.00
14	A2	73	68	0.00
15	B1	977	917	53.21
16	B1	844	793	104.31
17	B1	690	647	1.42
18	B1	56	52	2.43
19	B2	3336	3131	2.52
20	B2	3244	3045	0.01
21	B2	3215	3018	6.32
22	B2	1756	1648	350.11
23	B2	1474	1384	64.06
24	B2	1368	1284	3.71
25	B2	1258	1181	406.35
26	B2	1060	995	8.43
27	B2	494	464	5.08

Unscaled Zero Point Vibrational Energy (zpe) 19883.6 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 18662.7 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 MP3/6-31G*

A	B	C
1.15442	0.08364	0.07799

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.334
C2	0.000	1.173	-0.378
C3	0.000	-1.173	-0.378
C4	0.000	2.353	0.237
C5	0.000	-2.353	0.237
H6	0.000	1.065	-1.461
H7	0.000	-1.065	-1.461
H8	0.000	3.265	-0.346
H9	0.000	2.428	1.318
H10	0.000	-3.265	-0.346
H11	0.000	-2.428	1.318

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3726	1.3726	2.3548	2.3548	2.0877	2.0877	3.3351	2.6193	3.3351	2.6193
C2	1.3726		2.3463	1.3305	3.5792	1.0884	2.4865	2.0922	2.1097	4.4383	3.9803
C3	1.3726	2.3463		3.5792	1.3305	2.4865	1.0884	4.4383	3.9803	2.0922	2.1097
C4	2.3548	1.3305	3.5792		4.7056	2.1313	3.8165	1.0824	1.0835	5.6480	4.9011
C5	2.3548	3.5792	1.3305	4.7056		3.8165	2.1313	5.6480	4.9011	1.0824	1.0835
H6	2.0877	1.0884	2.4865	2.1313	3.8165		2.1301	2.4668	3.0953	4.4716	4.4635
H7	2.0877	2.4865	1.0884	3.8165	2.1313	2.1301		4.4716	4.4635	2.4668	3.0953
H8	3.3351	2.0922	4.4383	1.0824	5.6480	2.4668	4.4716		1.8624	6.5302	5.9307
H9	2.6193	2.1097	3.9803	1.0835	4.9011	3.0953	4.4635	1.8624		5.9307	4.8552
H10	3.3351	4.4383	2.0922	5.6480	1.0824	4.4716	2.4668	6.5302	5.9307		1.8624
H11	2.6193	3.9803	2.1097	4.9011	1.0835	4.4635	3.0953	5.9307	4.8552	1.8624

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	121.179		O1	C2	H6	115.574
O1	C3	C5	121.179		O1	C3	H7	115.574
C2	O1	C3	117.451		C2	C4	H8	119.895
C2	C4	H9	121.504		C3	C5	H10	119.895
C3	C5	H11	121.504		C4	C2	H6	123.246
C5	C3	H7	123.246		H8	C4	H9	118.601
H10	C5	H11	118.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-230.471769
Energy at 298.15K	-230.477837
HF Energy	-229.759337
Nuclear repulsion energy	161.430600

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 MP3/6-31G*

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	3332	3127	6.80
2	A	3331	3126	6.54
3	A	3272	3071	11.00
4	A	3244	3044	3.84
5	A	3241	3042	1.47
6	A	3223	3025	7.68
7	A	1772	1663	87.82
8	A	1756	1648	118.29
9	A	1487	1396	1.59
10	A	1470	1379	22.01
11	A	1401	1315	40.65
12	A	1367	1283	2.93
13	A	1289	1210	254.49
14	A	1172	1100	15.13
15	A	1040	976	36.66
16	A	1008	946	9.20
17	A	994	933	38.71
18	A	909	853	15.58
19	A	875	821	51.11
20	A	859	806	51.04
21	A	750	704	3.47
22	A	731	686	0.82
23	A	595	558	2.63
24	A	464	436	3.42
25	A	298	279	1.82
26	A	194	182	9.00
27	A	93	87	0.81

Unscaled Zero Point Vibrational Energy (zpe) 20080.8 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 18847.8 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 MP3/6-31G*

A	B	C
0.50820	0.10812	0.09366

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.823	0.047
C2	1.289	-0.486	-0.009
C3	-0.925	0.191	0.342
C4	1.800	0.738	-0.149
C5	-2.130	0.237	-0.220
H6	1.902	-1.378	0.064
H7	-0.581	0.889	1.102
H8	2.875	0.860	-0.171
H9	1.190	1.626	-0.267
H10	-2.843	0.993	0.085
H11	-2.427	-0.480	-0.976

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3725	1.3786	2.4210	2.3583	2.0198	2.0831	3.3738	2.7590	3.3399	2.6198
C2	1.3725		2.3425	1.3338	3.5007	1.0848	2.5738	2.0870	2.1301	4.3898	3.8400
C3	1.3786	2.3425		2.8226	1.3297	3.2458	1.0881	3.8932	2.6281	2.0941	2.1081
C4	2.4210	1.3338	2.8226		3.9618	2.1296	2.6936	1.0828	1.0833	4.6555	4.4757
C5	2.3583	3.5007	1.3297	3.9618		4.3523	2.1385	5.0439	3.5993	1.0831	1.0837
H6	2.0198	1.0848	3.2458	2.1296	4.3523		3.5191	2.4526	3.1051	5.3043	4.5420
H7	2.0831	2.5738	1.0881	2.6936	2.1385	3.5191		3.6831	2.3566	2.4826	3.0992
H8	3.3738	2.0870	3.8932	1.0828	5.0439	2.4526	3.6831		1.8531	5.7255	5.5281
H9	2.7590	2.1301	2.6281	1.0833	3.5993	3.1051	2.3566	1.8531		4.0979	4.2455
H10	3.3399	4.3898	2.0941	4.6555	1.0831	5.3043	2.4826	5.7255	4.0979		1.8622
H11	2.6198	3.8400	2.1081	4.4757	1.0837	4.5420	3.0992	5.5281	4.2455	1.8622

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.906		O1	C2	H6	110.014
O1	C3	C5	121.087		O1	C3	H7	114.729
C2	O1	C3	116.745		C2	C4	H8	119.089
C2	C4	H9	123.265		C3	C5	H10	120.089
C3	C5	H11	121.400		C4	C2	H6	123.075
C5	C3	H7	124.071		H8	C4	H9	117.631
H10	C5	H11	118.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability