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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-230.139268
Energy at 298.15K	-230.144799
Nuclear repulsion energy	155.504874

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 MP2/6-31G

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	3307	3164	10.30
2	A1	3209	3071	4.18
3	A1	3178	3041	26.89
4	A1	1720	1646	3.61
5	A1	1488	1423	0.17
6	A1	1389	1329	2.92
7	A1	1182	1131	15.21
8	A1	836	800	3.29
9	A1	505	483	0.34
10	A1	224	214	0.18
11	A2	959	918	0.00
12	A2	850	813	0.00
13	A2	700	669	0.00
14	A2	64	61	0.00
15	B1	967	925	82.03
16	B1	852	815	106.20
17	B1	661	632	0.36
18	B1	48	46	4.64
19	B2	3307	3164	4.07
20	B2	3208	3070	0.44
21	B2	3175	3037	3.55
22	B2	1674	1602	270.76
23	B2	1472	1408	48.36
24	B2	1362	1303	0.32
25	B2	1164	1114	345.21
26	B2	1040	995	60.03
27	B2	479	459	4.46

Unscaled Zero Point Vibrational Energy (zpe) 19508.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 18665.9 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 MP2/6-31G

A	B	C
1.11440	0.08012	0.07474

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

Geometric Data calculated at MP2/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.339
C2	0.000	1.214	-0.392
C3	0.000	-1.214	-0.392
C4	0.000	2.399	0.245
C5	0.000	-2.399	0.245
H6	0.000	1.103	-1.478
H7	0.000	-1.103	-1.478
H8	0.000	3.324	-0.325
H9	0.000	2.458	1.330
H10	0.000	-3.324	-0.325
H11	0.000	-2.458	1.330

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4167	1.4167	2.4012	2.4012	2.1258	2.1258	3.3899	2.6502	3.3899	2.6502
C2	1.4167		2.4271	1.3457	3.6685	1.0919	2.5586	2.1117	2.1242	4.5382	4.0552
C3	1.4167	2.4271		3.6685	1.3457	2.5586	1.0919	4.5382	4.0552	2.1117	2.1242
C4	2.4012	1.3457	3.6685		4.7987	2.1558	3.9030	1.0861	1.0868	5.7518	4.9772
C5	2.4012	3.6685	1.3457	4.7987		3.9030	2.1558	5.7518	4.9772	1.0861	1.0868
H6	2.1258	1.0919	2.5586	2.1558	3.9030		2.2060	2.5026	3.1177	4.5749	4.5349
H7	2.1258	2.5586	1.0919	3.9030	2.1558	2.2060		4.5749	4.5349	2.5026	3.1177
H8	3.3899	2.1117	4.5382	1.0861	5.7518	2.5026	4.5749		1.8677	6.6484	6.0144
H9	2.6502	2.1242	4.0552	1.0868	4.9772	3.1177	4.5349	1.8677		6.0144	4.9163
H10	3.3899	4.5382	2.1117	5.7518	1.0861	4.5749	2.5026	6.6484	6.0144		1.8677
H11	2.6502	4.0552	2.1242	4.9772	1.0868	4.5349	3.1177	6.0144	4.9163	1.8677

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	120.719		O1	C2	H6	115.253
O1	C3	C5	120.719		O1	C3	H7	115.253
C2	O1	C3	117.872		C2	C4	H8	120.156
C2	C4	H9	121.318		C3	C5	H10	120.156
C3	C5	H11	121.318		C4	C2	H6	124.029
C5	C3	H7	124.029		H8	C4	H9	118.526
H10	C5	H11	118.526

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-230.141204
Energy at 298.15K	-230.147150
HF Energy	-229.660602
Nuclear repulsion energy	158.158104

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 MP2/6-31G

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	3302	3159	8.43
2	A	3299	3157	13.01
3	A	3255	3115	8.98
4	A	3208	3070	5.11
5	A	3202	3064	0.87
6	A	3185	3047	7.40
7	A	1693	1620	75.18
8	A	1669	1596	77.33
9	A	1487	1423	2.57
10	A	1474	1410	17.06
11	A	1381	1321	9.09
12	A	1360	1302	3.90
13	A	1214	1161	222.21
14	A	1133	1084	9.49
15	A	999	956	84.33
16	A	991	949	6.33
17	A	980	938	57.43
18	A	881	843	60.49
19	A	872	834	49.79
20	A	835	799	13.17
21	A	731	700	3.27
22	A	704	673	1.05
23	A	579	554	2.64
24	A	444	425	4.36
25	A	273	261	2.41
26	A	185	177	10.66
27	A	87	83	1.25

Unscaled Zero Point Vibrational Energy (zpe) 19710.8 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 18859.3 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 MP2/6-31G

A	B	C
0.49751	0.10252	0.08916

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.831	0.054
C2	1.334	-0.496	-0.008
C3	-0.965	0.213	0.346
C4	1.851	0.743	-0.152
C5	-2.182	0.230	-0.226
H6	1.929	-1.401	0.068
H7	-0.621	0.926	1.097
H8	2.929	0.871	-0.179
H9	1.239	1.634	-0.268
H10	-2.914	0.980	0.064
H11	-2.465	-0.506	-0.974

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4169	1.4240	2.4698	2.4057	2.0509	2.1239	3.4316	2.7965	3.3955	2.6528
C2	1.4169		2.4314	1.3499	3.5968	1.0860	2.6582	2.1078	2.1479	4.4973	3.9199
C3	1.4240	2.4314		2.9078	1.3450	3.3250	1.0910	3.9840	2.6931	2.1132	2.1237
C4	2.4698	1.3499	2.9078		4.0661	2.1569	2.7755	1.0864	1.0872	4.7754	4.5677
C5	2.4057	3.5968	1.3450	4.0661		4.4324	2.1610	5.1516	3.6983	1.0868	1.0870
H6	2.0509	1.0860	3.3250	2.1569	4.4324		3.6026	2.4953	3.1309	5.3961	4.6034
H7	2.1239	2.6582	1.0910	2.7755	2.1610	3.6026		3.7734	2.4135	2.5149	3.1207
H8	3.4316	2.1078	3.9840	1.0864	5.1516	2.4953	3.7734		1.8566	5.8492	5.6239
H9	2.7965	2.1479	2.6931	1.0872	3.6983	3.1309	2.4135	1.8566		4.2174	4.3360
H10	3.3955	4.4973	2.1132	4.7754	1.0868	5.3961	2.5149	5.8492	4.2174		1.8671
H11	2.6528	3.9199	2.1237	4.5677	1.0870	4.6034	3.1207	5.6239	4.3360	1.8671

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.398		O1	C2	H6	109.343
O1	C3	C5	120.610		O1	C3	H7	114.580
C2	O1	C3	117.709		C2	C4	H8	119.410
C2	C4	H9	123.244		C3	C5	H10	120.306
C3	C5	H11	121.301		C4	C2	H6	124.257
C5	C3	H7	124.694		H8	C4	H9	117.328
H10	C5	H11	118.387

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability