CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-235.117602
Energy at 298.15K
HF Energy	-234.190486
Nuclear repulsion energy	250.373662

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.15023	0.11182	0.07180

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.142	0.762	-0.165
C2	0.142	-0.762	-0.165
C3	0.142	0.760	1.357
C4	-0.142	-0.760	1.357
C5	0.670	1.667	-1.074
C6	-0.670	-1.667	-1.074
H7	-1.211	0.923	-0.335
H8	1.211	-0.923	-0.335
H9	1.192	0.973	1.561
H10	-0.474	1.397	1.990
H11	-1.192	-0.973	1.561
H12	0.474	-1.397	1.990
H13	1.737	1.520	-0.905
H14	0.463	1.457	-2.125
H15	0.441	2.717	-0.891
H16	-1.737	-1.520	-0.905
H17	-0.463	-1.457	-2.125
H18	-0.441	-2.717	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5503	1.5483	2.1526	1.5183	2.6466	1.0937	2.1677	2.1924	2.2708	2.6635	3.1119	2.1569	2.1655	2.1658	2.8801	2.9774	3.5667
C2	1.5503		2.1526	1.5483	2.6466	1.5183	2.1677	1.0937	2.6635	3.1119	2.1924	2.2708	2.8801	2.9774	3.5667	2.1569	2.1655	2.1658
C3	1.5483	2.1526		1.5472	2.6478	3.5302	2.1726	2.6150	1.0907	1.0887	2.1975	2.2726	2.8693	3.5649	2.9951	3.7207	4.1717	4.1818
C4	2.1526	1.5483	1.5472		3.5302	2.6478	2.6150	2.1726	2.1975	2.2726	1.0907	1.0887	3.7207	4.1717	4.1818	2.8693	3.5649	2.9951
C5	1.5183	2.6466	2.6478	3.5302		3.5928	2.1529	2.7472	2.7751	3.2816	4.1695	4.3377	1.0906	1.0907	1.0904	3.9967	3.4847	4.5265
C6	2.6466	1.5183	3.5302	2.6478	3.5928		2.7472	2.1529	4.1695	4.3377	2.7751	3.2816	3.9967	3.4847	4.5265	1.0906	1.0907	1.0904
H7	1.0937	2.1677	2.1726	2.6150	2.1529	2.7472		3.0447	3.0616	2.4847	2.6821	3.6912	3.0606	2.5078	2.5014	2.5627	3.0697	3.7619
H8	2.1677	1.0937	2.6150	2.1726	2.7472	2.1529	3.0447		2.6821	3.6912	3.0616	2.4847	2.5627	3.0697	3.7619	3.0606	2.5078	2.5014
H9	2.1924	2.6635	1.0907	2.1975	2.7751	4.1695	3.0616	2.6821		1.7715	3.0783	2.5137	2.5837	3.7883	3.1013	4.5690	4.7151	4.7226
H10	2.2708	3.1119	1.0887	2.2726	3.2816	4.3377	2.4847	3.6912	1.7715		2.5137	2.9502	3.6440	4.2202	3.2983	4.2988	5.0072	5.0226
H11	2.6635	2.1924	2.1975	1.0907	4.1695	2.7751	2.6821	3.0616	3.0783	2.5137		1.7715	4.5690	4.7151	4.7226	2.5837	3.7883	3.1013
H12	3.1119	2.2708	2.2726	1.0887	4.3377	3.2816	3.6912	2.4847	2.5137	2.9502	1.7715		4.2988	5.0072	5.0226	3.6440	4.2202	3.2983
H13	2.1569	2.8801	2.8693	3.7207	1.0906	3.9967	3.0606	2.5627	2.5837	3.6440	4.5690	4.2988		1.7647	1.7643	4.6155	3.8971	4.7640
H14	2.1655	2.9774	3.5649	4.1717	1.0907	3.4847	2.5078	3.0697	3.7883	4.2202	4.7151	5.0072	1.7647		1.7640	3.8971	3.0572	4.4455
H15	2.1658	3.5667	2.9951	4.1818	1.0904	4.5265	2.5014	3.7619	3.1013	3.2983	4.7226	5.0226	1.7643	1.7640		4.7640	4.4455	5.5058
H16	2.8801	2.1569	3.7207	2.8693	3.9967	1.0906	2.5627	3.0606	4.5690	4.2988	2.5837	3.6440	4.6155	3.8971	4.7640		1.7647	1.7643
H17	2.9774	2.1655	4.1717	3.5649	3.4847	1.0907	3.0697	2.5078	4.7151	5.0072	3.7883	4.2202	3.8971	3.0572	4.4455	1.7647		1.7640
H18	3.5667	2.1658	4.1818	2.9951	4.5265	1.0904	3.7619	2.5014	4.7226	5.0226	3.1013	3.2983	4.7640	4.4455	5.5058	1.7643	1.7640

picture of (1R,2R)-1,2-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	88.009	C1	C2	C6	119.188
C1	C2	H8	108.916	C1	C3	C4	88.118
C1	C3	H9	111.168	C1	C3	H10	117.834
C1	C5	H13	110.461	C1	C5	H14	111.142
C1	C5	H15	111.186	C2	C1	C3	88.009
C2	C1	C5	119.188	C2	C1	H7	108.916
C2	C4	C3	88.118	C2	C4	H11	111.168
C2	C4	H12	117.834	C2	C6	H16	110.461
C2	C6	H17	111.142	C2	C6	H18	111.186
C3	C1	C5	119.405	C3	C1	H7	109.432
C3	C4	H11	111.655	C3	C4	H12	118.079
C4	C2	C6	119.405	C4	C2	H8	109.432
C4	C3	H9	111.655	C4	C3	H10	118.079
C5	C1	H7	109.962	C6	C2	H8	109.962
H9	C3	H10	108.749	H11	C4	H12	108.749
H13	C5	H14	107.994	H13	C5	H15	107.980
H14	C5	H15	107.948	H16	C6	H17	107.994
H16	C6	H18	107.980	H17	C6	H18	107.948

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((1R,2R)-1,2-dimethylcyclobutane)

using model chemistry: MP3/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((1R,2R)-1,2-dimethylcyclobutane)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂ ((1R,2R)-1,2-dimethylcyclobutane)