All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)

Vibrational Frequencies calculated at CCD/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-235.348297
Energy at 298.15K
HF Energy	-234.249355
Nuclear repulsion energy	250.375403

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 CCD/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.098	1.078
C2	0.274	0.098	-1.078
C3	-0.669	0.688	0.000
C4	0.873	-0.842	0.000
C5	-0.920	2.183	0.000
C6	0.274	-2.240	0.000
H7	0.996	0.838	1.426
H8	-0.188	-0.375	1.945
H9	0.996	0.838	-1.426
H10	-0.188	-0.375	-1.945
H11	-1.621	0.155	0.000
H12	1.960	-0.908	0.000
H13	0.025	2.731	0.000
H14	-0.817	-2.199	0.000
H15	-1.485	2.488	-0.883
H16	-1.485	2.488	0.883
H17	0.587	-2.798	-0.884
H18	0.587	-2.798	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1567	1.5490	1.5510	2.6333	2.5745	1.0908	1.0901	2.7090	3.0949	2.1809	2.2401	2.8558	2.7622	3.5564	2.9733	3.5120	2.9194
C2	2.1567		1.5490	1.5510	2.6333	2.5745	2.7090	3.0949	1.0908	1.0901	2.1809	2.2401	2.8558	2.7622	2.9733	3.5564	2.9194	3.5120
C3	1.5490	1.5490		2.1719	1.5163	3.0754	2.1971	2.2680	2.1971	2.2680	1.0908	3.0753	2.1577	2.8902	2.1644	2.1644	3.8089	3.8089
C4	1.5510	1.5510	2.1719		3.5163	1.5202	2.2071	2.2642	2.2071	2.2642	2.6855	1.0894	3.6722	2.1671	4.1743	4.1743	2.1649	2.1649
C5	2.6333	2.6333	1.5163	3.5163		4.5810	2.7406	3.2958	2.7406	3.2958	2.1460	4.2245	1.0917	4.3831	1.0914	1.0914	5.2784	5.2784
C6	2.5745	2.5745	3.0754	1.5202	4.5810		3.4679	2.7339	3.4679	2.7339	3.0536	2.1485	4.9767	1.0920	5.1205	5.1205	1.0911	1.0911
H7	1.0908	2.7090	2.1971	2.2071	2.7406	3.4679		1.7729	2.8510	3.7729	3.0574	2.4516	2.5608	3.8136	3.7686	3.0281	4.3266	3.6989
H8	1.0901	3.0949	2.2680	2.2642	3.2958	2.7339	1.7729		3.7729	3.8903	2.4734	2.9464	3.6707	2.7398	4.2276	3.3174	3.8044	2.7565
H9	2.7090	1.0908	2.1971	2.2071	2.7406	3.4679	2.8510	3.7729		1.7729	3.0574	2.4516	2.5608	3.8136	3.0281	3.7686	3.6989	4.3266
H10	3.0949	1.0901	2.2680	2.2642	3.2958	2.7339	3.7729	3.8903	1.7729		2.4734	2.9464	3.6707	2.7398	3.3174	4.2276	2.7565	3.8044
H11	2.1809	2.1809	1.0908	2.6855	2.1460	3.0536	3.0574	2.4734	3.0574	2.4734		3.7353	3.0567	2.4871	2.4980	2.4980	3.7915	3.7915
H12	2.2401	2.2401	3.0753	1.0894	4.2245	2.1485	2.4516	2.9464	2.4516	2.9464	3.7353		4.1214	3.0626	4.9168	4.9168	2.4974	2.4974
H13	2.8558	2.8558	2.1577	3.6722	1.0917	4.9767	2.5608	3.6707	2.5608	3.6707	3.0567	4.1214		5.0010	1.7653	1.7653	5.6270	5.6270
H14	2.7622	2.7622	2.8902	2.1671	4.3831	1.0920	3.8136	2.7398	3.8136	2.7398	2.4871	3.0626	5.0010		4.8154	4.8154	1.7642	1.7642
H15	3.5564	2.9733	2.1644	4.1743	1.0914	5.1205	3.7686	4.2276	3.0281	3.3174	2.4980	4.9168	1.7653	4.8154		1.7653	5.6772	5.9456
H16	2.9733	3.5564	2.1644	4.1743	1.0914	5.1205	3.0281	3.3174	3.7686	4.2276	2.4980	4.9168	1.7653	4.8154	1.7653		5.9456	5.6772
H17	3.5120	2.9194	3.8089	2.1649	5.2784	1.0911	4.3266	3.8044	3.6989	2.7565	3.7915	2.4974	5.6270	1.7642	5.6772	5.9456		1.7672
H18	2.9194	3.5120	3.8089	2.1649	5.2784	1.0911	3.6989	2.7565	4.3266	3.8044	3.7915	2.4974	5.6270	1.7642	5.9456	5.6772	1.7672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.240		C1	C3	C5	118.419
C1	C3	H11	110.201		C1	C4	C2	88.096
C1	C4	C6	113.910		C1	C4	H12	114.956
C2	C3	C5	118.419		C2	C3	H11	110.201
C2	C4	C6	113.910		C2	C4	H12	114.956
C3	C1	C4	88.952		C3	C1	H7	111.495
C3	C1	H8	117.441		C3	C2	C4	88.952
C3	C2	H9	111.495		C3	C2	H10	117.441
C3	C5	H13	110.601		C3	C5	H15	111.152
C3	C5	H16	111.152		C4	C1	H7	112.150
C4	C1	H8	116.954		C4	C2	H9	112.150
C4	C2	H10	116.954		C4	C6	H14	111.047
C4	C6	H17	110.928		C4	C6	H18	110.928
C5	C3	H11	109.724		C6	C4	H12	109.731
H7	C1	H8	108.772		H9	C2	H10	108.772
H13	C5	H15	107.927		H13	C5	H16	107.927
H14	C6	H17	107.822		H14	C6	H18	107.822
H15	C5	H16	107.946		H17	C6	H18	108.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability