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

Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-230.600571
Energy at 298.15K	-230.606621
HF Energy	-229.791586
Nuclear repulsion energy	160.520955

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 CCSD=FULL/aug-cc-pVDZ

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	3294	3294	8.89
2	A	3292	3292	3.65
3	A	3241	3241	7.71
4	A	3201	3201	6.05
5	A	3193	3193	0.82
6	A	3182	3182	2.41
7	A	1720	1720	90.61
8	A	1699	1699	156.24
9	A	1442	1442	1.23
10	A	1425	1425	22.18
11	A	1359	1359	37.72
12	A	1327	1327	3.41
13	A	1241	1241	255.72
14	A	1133	1133	12.80
15	A	1006	1006	46.60
16	A	983	983	10.88
17	A	972	972	46.58
18	A	893	893	41.33
19	A	882	882	12.17
20	A	858	858	44.83
21	A	736	736	7.66
22	A	711	711	2.50
23	A	580	580	2.65
24	A	457	457	3.86
25	A	296	296	1.33
26	A	193	193	7.32
27	A	91	91	0.85

Unscaled Zero Point Vibrational Energy (zpe) 19702.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19702.6 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 CCSD=FULL/aug-cc-pVDZ

A	B	C
0.49155	0.10783	0.09315

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

Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.037	-0.839	0.058
C2	1.293	-0.488	-0.019
C3	-0.926	0.180	0.353
C4	1.795	0.755	-0.148
C5	-2.132	0.245	-0.231
H6	1.923	-1.379	0.023
H7	-0.587	0.872	1.131
H8	2.878	0.877	-0.192
H9	1.169	1.646	-0.230
H10	-2.842	1.011	0.086
H11	-2.427	-0.464	-1.008

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3778	1.3845	2.4377	2.3772	2.0329	2.0942	3.3924	2.7772	3.3606	2.6438
C2	1.3778		2.3471	1.3472	3.5095	1.0918	2.5900	2.0993	2.1476	4.3997	3.8495
C3	1.3845	2.3471		2.8263	1.3422	3.2641	1.0954	3.9060	2.6228	2.1056	2.1261
C4	2.4377	1.3472	2.8263		3.9616	2.1450	2.7067	1.0908	1.0913	4.6503	4.4781
C5	2.3772	3.5095	1.3422	3.9616		4.3758	2.1537	5.0506	3.5864	1.0911	1.0920
H6	2.0329	1.0918	3.2641	2.1450	4.3758		3.5490	2.4598	3.1273	5.3310	4.5631
H7	2.0942	2.5900	1.0954	2.7067	2.1537	3.5490		3.7095	2.3527	2.4895	3.1221
H8	3.3924	2.0993	3.9060	1.0908	5.0506	2.4598	3.7095		1.8741	5.7287	5.5327
H9	2.7772	2.1476	2.6228	1.0913	3.5864	3.1273	2.3527	1.8741		4.0735	4.2413
H10	3.3606	4.3997	2.1056	4.6503	1.0911	5.3310	2.4895	5.7287	4.0735		1.8823
H11	2.6438	3.8495	2.1261	4.4781	1.0920	4.5631	3.1221	5.5327	4.2413	1.8823

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.910		O1	C2	H6	110.270
O1	C3	C5	121.336		O1	C3	H7	114.735
C2	O1	C3	116.360		C2	C4	H8	118.500
C2	C4	H9	123.109		C3	C5	H10	119.483
C3	C5	H11	121.380		C4	C2	H6	122.813
C5	C3	H7	123.831		H8	C4	H9	118.382
H10	C5	H11	119.129

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability