CCCBDB calculation results Page

using model chemistry: MP4/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

State

Conformation

minimum conformation

conformer description

state description

yes

¹A₁

Conformer 1 (D3H)

Jump to S1C2

Vibrational Frequencies calculated at MP4/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP4/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP4/3-21G

	hartrees
Energy at 0K	-310.215856
Energy at 298.15K
Nuclear repulsion energy	408.134169

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 MP4/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP4/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.315
C2	0.000	0.000	-1.315
C3	-0.113	1.460	0.781
C4	1.321	-0.632	0.781
C5	-1.208	-0.828	0.781
C6	0.113	1.460	-0.781
C7	-1.321	-0.632	-0.781
C8	1.208	-0.828	-0.781
H9	0.000	0.000	2.416
H10	0.000	0.000	-2.416
H11	0.634	2.099	1.277
H12	-1.112	1.857	1.024
H13	1.501	-1.598	1.277
H14	2.164	0.035	1.024
H15	-2.135	-0.501	1.277
H16	-1.052	-1.892	1.024
H17	-0.634	2.099	-1.277
H18	1.112	1.857	-1.024
H19	-1.501	-1.598	-1.277
H20	-2.164	0.035	-1.024
H21	2.135	-0.501	-1.277
H22	1.052	-1.892	-1.024

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
C1		2.6291	1.5589	1.5589	1.5589	2.5563	2.5563	2.5563	1.1014	3.7305	2.1933	2.1840	2.1933	2.1840	2.1933	2.1840	3.3947	3.1864	3.3947	3.1864	3.3947	3.1864
C2	2.6291		2.5563	2.5563	2.5563	1.5589	1.5589	1.5589	3.7305	1.1014	3.3947	3.1864	3.3947	3.1864	3.3947	3.1864	2.1933	2.1840	2.1933	2.1840	2.1933	2.1840
C3	1.5589	2.5563		2.5367	2.5367	1.5776	2.8765	3.0692	2.1953	3.5161	1.1012	1.1020	3.4940	2.6979	2.8601	3.4893	2.2164	2.2170	3.9389	3.0813	3.6241	3.9811
C4	1.5589	2.5563	2.5367		2.5367	2.8765	3.0692	1.5776	2.1953	3.5161	2.8601	3.4893	1.1012	1.1020	3.4940	2.6979	3.9389	3.0813	3.6241	3.9811	2.2164	2.2170
C5	1.5589	2.5563	2.5367	2.5367		3.0692	1.5776	2.8765	2.1953	3.5161	3.4940	2.6979	2.8601	3.4893	1.1012	1.1020	3.6241	3.9811	2.2164	2.2170	3.9389	3.0813
C6	2.5563	1.5589	1.5776	2.8765	3.0692		2.5367	2.5367	3.5161	2.1953	2.2164	2.2170	3.9389	3.0813	3.6241	3.9811	1.1012	1.1020	3.4940	2.6979	2.8601	3.4893
C7	2.5563	1.5589	2.8765	3.0692	1.5776	2.5367		2.5367	3.5161	2.1953	3.9389	3.0813	3.6241	3.9811	2.2164	2.2170	2.8601	3.4893	1.1012	1.1020	3.4940	2.6979
C8	2.5563	1.5589	3.0692	1.5776	2.8765	2.5367	2.5367		3.5161	2.1953	3.6241	3.9811	2.2164	2.2170	3.9389	3.0813	3.4940	2.6979	2.8601	3.4893	1.1012	1.1020
H9	1.1014	3.7305	2.1953	2.1953	2.1953	3.5161	3.5161	3.5161		4.8319	2.4712	2.5736	2.4712	2.5736	2.4712	2.5736	4.2948	4.0641	4.2948	4.0641	4.2948	4.0641
H10	3.7305	1.1014	3.5161	3.5161	3.5161	2.1953	2.1953	2.1953	4.8319		4.2948	4.0641	4.2948	4.0641	4.2948	4.0641	2.4712	2.5736	2.4712	2.5736	2.4712	2.5736
H11	2.1933	3.3947	1.1012	2.8601	3.4940	2.2164	3.9389	3.6241	2.4712	4.2948		1.7805	3.7983	2.5827	3.7983	4.3399	2.8507	2.3624	4.9752	4.1694	3.9418	4.6257
H12	2.1840	3.1864	1.1020	3.4893	2.6979	2.2170	3.0813	3.9811	2.5736	4.0641	1.7805		4.3399	3.7491	2.5827	3.7491	2.3624	3.0233	4.1694	2.9360	4.6257	4.7884
H13	2.1933	3.3947	3.4940	1.1012	2.8601	3.9389	3.6241	2.2164	2.4712	4.2948	3.7983	4.3399		1.7805	3.7983	2.5827	4.9752	4.1694	3.9418	4.6257	2.8507	2.3624
H14	2.1840	3.1864	2.6979	1.1020	3.4893	3.0813	3.9811	2.2170	2.5736	4.0641	2.5827	3.7491	1.7805		4.3399	3.7491	4.1694	2.9360	4.6257	4.7884	2.3624	3.0233
H15	2.1933	3.3947	2.8601	3.4940	1.1012	3.6241	2.2164	3.9389	2.4712	4.2948	3.7983	2.5827	3.7983	4.3399		1.7805	3.9418	4.6257	2.8507	2.3624	4.9752	4.1694
H16	2.1840	3.1864	3.4893	2.6979	1.1020	3.9811	2.2170	3.0813	2.5736	4.0641	4.3399	3.7491	2.5827	3.7491	1.7805		4.6257	4.7884	2.3624	3.0233	4.1694	2.9360
H17	3.3947	2.1933	2.2164	3.9389	3.6241	1.1012	2.8601	3.4940	4.2948	2.4712	2.8507	2.3624	4.9752	4.1694	3.9418	4.6257		1.7805	3.7983	2.5827	3.7983	4.3399
H18	3.1864	2.1840	2.2170	3.0813	3.9811	1.1020	3.4893	2.6979	4.0641	2.5736	2.3624	3.0233	4.1694	2.9360	4.6257	4.7884	1.7805		4.3399	3.7491	2.5827	3.7491
H19	3.3947	2.1933	3.9389	3.6241	2.2164	3.4940	1.1012	2.8601	4.2948	2.4712	4.9752	4.1694	3.9418	4.6257	2.8507	2.3624	3.7983	4.3399		1.7805	3.7983	2.5827
H20	3.1864	2.1840	3.0813	3.9811	2.2170	2.6979	1.1020	3.4893	4.0641	2.5736	4.1694	2.9360	4.6257	4.7884	2.3624	3.0233	2.5827	3.7491	1.7805		4.3399	3.7491
H21	3.3947	2.1933	3.6241	2.2164	3.9389	2.8601	3.4940	1.1012	4.2948	2.4712	3.9418	4.6257	2.8507	2.3624	4.9752	4.1694	3.7983	2.5827	3.7983	4.3399		1.7805
H22	3.1864	2.1840	3.9811	2.2170	3.0813	3.4893	2.6979	1.1020	4.0641	2.5736	4.6257	4.7884	2.3624	3.0233	4.1694	2.9360	4.3399	3.7491	2.5827	3.7491	1.7805

picture of Bicyclo[2.2.2]octane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	109.178	C1	C3	H11	109.889
C1	C3	H12	109.121	C1	C4	C8	109.178
C1	C4	H13	109.889	C1	C4	H14	109.121
C1	C5	C7	109.178	C1	C5	H15	109.889
C1	C5	H17	69.049	C2	C6	C3	109.178
C2	C6	H17	109.889	C2	C6	H18	109.121
C2	C7	C5	109.178	C2	C7	H19	109.889
C2	C7	H20	109.121	C2	C8	C4	109.178
C2	C8	H21	109.889	C2	C8	H22	109.121
C3	C1	C4	108.908	C3	C1	C5	108.908
C3	C1	H9	110.029	C3	C6	H17	110.396
C3	C6	H18	110.399	C4	C1	C5	108.908
C4	C1	H9	110.029	C4	C8	H21	110.396
C4	C8	H22	110.399	C5	C1	H9	110.029
C5	C7	H19	110.396	C5	C7	H20	110.399
C6	C2	C7	108.908	C6	C2	C8	108.908
C6	C2	H10	110.029	C6	C3	H11	110.396
C6	C3	H12	110.399	C7	C2	C8	108.908
C7	C2	H10	110.029	C7	C5	H15	110.396
C7	C5	H16	110.399	C8	C2	H10	110.029
C8	C4	H13	110.396	C8	C4	H14	110.399
H11	C3	H12	107.838	H13	C4	H14	107.838
H15	C5	H16	107.838	H17	C6	H18	107.838
H19	C7	H20	107.838	H21	C8	H22	107.838