CCCBDB calculation results Page

using model chemistry: CISD/3-21G*

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 CISD/3-21G*

Rotational Constants (cm^-1) from geometry optimized at CISD/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-228.927693
Energy at 298.15K	-228.933810
HF Energy	-228.488215
Nuclear repulsion energy	159.893196

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 CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3120	6.09
2	A	3337	3118	10.24
3	A	3293	3077	8.32
4	A	3259	3046	3.79
5	A	3252	3039	1.59
6	A	3235	3022	6.36
7	A	1779	1663	77.02
8	A	1755	1640	108.43
9	A	1545	1443	5.81
10	A	1526	1426	16.28
11	A	1432	1338	9.88
12	A	1408	1315	2.32
13	A	1272	1188	254.09
14	A	1180	1102	10.51
15	A	1064	994	31.80
16	A	1054	985	21.21
17	A	1052	983	62.48
18	A	978	914	74.13
19	A	967	903	79.30
20	A	877	820	12.58
21	A	775	724	3.00
22	A	746	697	0.86
23	A	604	565	3.65
24	A	463	433	4.11
25	A	280	262	2.63
26	A	187	175	11.05
27	A	78	73	0.93

Unscaled Zero Point Vibrational Energy (zpe) 20367.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 19031.2 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 CISD/3-21G*

A	B	C
0.50961	0.10444	0.09106

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

Geometric Data calculated at CISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.820	0.058
C2	1.319	-0.483	-0.013
C3	-0.965	0.199	0.349
C4	1.835	0.732	-0.148
C5	-2.155	0.231	-0.230
H6	1.919	-1.378	0.054
H7	-0.643	0.907	1.103
H8	2.907	0.857	-0.183
H9	1.233	1.622	-0.252
H10	-2.885	0.975	0.052
H11	-2.428	-0.492	-0.984

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4003	1.4081	2.4422	2.3808	2.0350	2.1073	3.3977	2.7711	3.3651	2.6272
C2	1.4003		2.4108	1.3275	3.5532	1.0793	2.6503	2.0846	2.1209	4.4497	3.8704
C3	1.4081	2.4108		2.8935	1.3237	3.3000	1.0832	3.9629	2.6861	2.0916	2.0962
C4	2.4422	1.3275	2.8935		4.0226	2.1214	2.7814	1.0792	1.0800	4.7306	4.5135
C5	2.3808	3.5532	1.3237	4.0226		4.3891	2.1262	5.1006	3.6625	1.0795	1.0798
H6	2.0350	1.0793	3.3000	2.1214	4.3891		3.5891	2.4547	3.0929	5.3486	4.5554
H7	2.1073	2.6503	1.0832	2.7814	2.1262	3.5891		3.7755	2.4216	2.4770	3.0821
H8	3.3977	2.0846	3.9629	1.0792	5.1006	2.4547	3.7755		1.8423	5.7975	5.5604
H9	2.7711	2.1209	2.6861	1.0800	3.6625	3.0929	2.4216	1.8423		4.1791	4.2903
H10	3.3651	4.4497	2.0916	4.7306	1.0795	5.3486	2.4770	5.7975	4.1791		1.8534
H11	2.6272	3.8704	2.0962	4.5135	1.0798	4.5554	3.0821	5.5604	4.2903	1.8534

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	127.071	O1	C2	H6	109.626
O1	C3	C5	121.241	O1	C3	H7	114.899
C2	O1	C3	118.278	C2	C4	H8	119.675
C2	C4	H9	123.181	C3	C5	H10	120.655
C3	C5	H11	121.081	C4	C2	H6	123.302
C5	C3	H7	123.797	H8	C4	H9	117.127
H10	C5	H11	118.258