CCCBDB calculation results Page

using model chemistry: QCISD/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-230.486907
Energy at 298.15K	-230.492934
HF Energy	-229.758494
Nuclear repulsion energy	160.965648

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3139	12.27
2	A	3296	3138	4.43
3	A	3239	3085	11.85
4	A	3211	3058	5.52
5	A	3207	3054	1.43
6	A	3192	3039	6.79
7	A	1747	1664	88.02
8	A	1733	1650	118.69
9	A	1476	1405	1.88
10	A	1457	1388	21.89
11	A	1389	1323	37.63
12	A	1355	1290	2.89
13	A	1271	1211	253.36
14	A	1159	1103	13.42
15	A	1029	980	38.38
16	A	997	949	9.31
17	A	984	937	38.23
18	A	896	854	15.59
19	A	870	828	47.04
20	A	853	812	49.46
21	A	742	707	3.32
22	A	721	687	0.82
23	A	590	561	2.59
24	A	459	438	3.35
25	A	294	280	1.78
26	A	192	183	8.81
27	A	92	88	0.80

Unscaled Zero Point Vibrational Energy (zpe) 19872.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 18924.6 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 QCISD/6-31G*

A	B	C
0.50617	0.10738	0.09305

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.825	0.050
C2	1.292	-0.488	-0.010
C3	-0.929	0.194	0.343
C4	1.808	0.738	-0.150
C5	-2.137	0.237	-0.221
H6	1.903	-1.384	0.060
H7	-0.583	0.896	1.101
H8	2.886	0.856	-0.175
H9	1.202	1.632	-0.263
H10	-2.852	0.995	0.082
H11	-2.434	-0.484	-0.977

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3765	1.3828	2.4295	2.3646	2.0229	2.0883	3.3833	2.7707	3.3485	2.6263
C2	1.3765		2.3497	1.3373	3.5106	1.0871	2.5815	2.0915	2.1361	4.4019	3.8499
C3	1.3828	2.3497		2.8335	1.3333	3.2541	1.0901	3.9068	2.6406	2.0991	2.1134
C4	2.4295	1.3373	2.8335		3.9767	2.1347	2.7029	1.0853	1.0855	4.6723	4.4917
C5	2.3646	3.5106	1.3333	3.9767		4.3616	2.1440	5.0612	3.6180	1.0855	1.0862
H6	2.0229	1.0871	3.2541	2.1347	4.3616		3.5301	2.4576	3.1129	5.3166	4.5495
H7	2.0883	2.5815	1.0901	2.7029	2.1440	3.5301		3.6968	2.3639	2.4890	3.1067
H8	3.3833	2.0915	3.9068	1.0853	5.0612	2.4576	3.6968		1.8569	5.7455	5.5454
H9	2.7707	2.1361	2.6406	1.0855	3.6180	3.1129	2.3639	1.8569		4.1174	4.2668
H10	3.3485	4.4019	2.0991	4.6723	1.0855	5.3166	2.4890	5.7455	4.1174		1.8665
H11	2.6263	3.8499	2.1134	4.4917	1.0862	4.5495	3.1067	5.5454	4.2668	1.8665

picture of Vinyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	127.073	O1	C2	H6	109.838
O1	C3	C5	121.047	O1	C3	H7	114.712
C2	O1	C3	116.763	C2	C4	H8	119.024
C2	C4	H9	123.355	C3	C5	H10	120.068
C3	C5	H11	121.407	C4	C2	H6	123.083
C5	C3	H7	124.125	H8	C4	H9	117.607
H10	C5	H11	118.519