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,3r)-1,3-dimethylcyclobutane)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 2 (CS)

Jump to S1C1

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.085636
Energy at 298.15K
HF Energy	-234.192876
Nuclear repulsion energy	249.014446

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 MP2/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.114	1.082
C2	0.298	0.114	-1.082
C3	-0.683	0.659	0.000
C4	0.916	-0.825	0.000
C5	-1.011	2.146	0.000
C6	0.298	-2.223	0.000
H7	1.008	0.901	1.387
H8	-0.128	-0.359	1.982
H9	1.008	0.901	-1.387
H10	-0.128	-0.359	-1.982
H11	-1.612	0.065	0.000
H12	2.015	-0.898	0.000
H13	-0.083	2.742	0.000
H14	-0.803	-2.168	0.000
H15	-1.596	2.426	-0.892
H16	-1.596	2.426	0.892
H17	0.608	-2.792	-0.893
H18	0.608	-2.792	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1636	1.5589	1.5601	2.6482	2.5757	1.1030	1.1023	2.6865	3.1291	2.1959	2.2675	2.8672	2.7549	3.5816	2.9947	3.5268	2.9283
C2	2.1636		1.5589	1.5601	2.6482	2.5757	2.6865	3.1291	1.1030	1.1023	2.1959	2.2675	2.8672	2.7549	2.9947	3.5816	2.9283	3.5268
C3	1.5589	1.5589		2.1815	1.5226	3.0450	2.2004	2.2961	2.2004	2.2961	1.1027	3.1150	2.1676	2.8293	2.1795	2.1795	3.7909	3.7909
C4	1.5601	1.5601	2.1815		3.5412	1.5283	2.2163	2.2879	2.2163	2.2879	2.6800	1.1019	3.7042	2.1808	4.2040	4.2040	2.1814	2.1814
C5	2.6482	2.6482	1.5226	3.5412		4.5613	2.7477	3.3137	2.7477	3.3137	2.1657	4.2920	1.1032	4.3186	1.1028	1.1028	5.2723	5.2723
C6	2.5757	2.5757	3.0450	1.5283	4.5613		3.4914	2.7544	3.4914	2.7544	2.9813	2.1691	4.9799	1.1028	5.0989	5.0989	1.1026	1.1026
H7	1.1030	2.6865	2.2004	2.2163	2.7477	3.4914		1.7978	2.7734	3.7716	3.0802	2.4845	2.5498	3.8238	3.7814	3.0581	4.3582	3.7472
H8	1.1023	3.1291	2.2961	2.2879	3.3137	2.7544	1.7978		3.7716	3.9638	2.5121	2.9683	3.6801	2.7670	4.2624	3.3311	3.8373	2.7652
H9	2.6865	1.1030	2.2004	2.2163	2.7477	3.4914	2.7734	3.7716		1.7978	3.0802	2.4845	2.5498	3.8238	3.0581	3.7814	3.7472	4.3582
H10	3.1291	1.1023	2.2961	2.2879	3.3137	2.7544	3.7716	3.9638	1.7978		2.5121	2.9683	3.6801	2.7670	3.3311	4.2624	2.7652	3.8373
H11	2.1959	2.1959	1.1027	2.6800	2.1657	2.9813	3.0802	2.5121	3.0802	2.5121		3.7529	3.0827	2.3750	2.5234	2.5234	3.7265	3.7265
H12	2.2675	2.2675	3.1150	1.1019	4.2920	2.1691	2.4845	2.9683	2.4845	2.9683	3.7529		4.2009	3.0911	4.9882	4.9882	2.5230	2.5230
H13	2.8672	2.8672	2.1676	3.7042	1.1032	4.9799	2.5498	3.6801	2.5498	3.6801	3.0827	4.2009		4.9621	1.7849	1.7849	5.6475	5.6475
H14	2.7549	2.7549	2.8293	2.1808	4.3186	1.1028	3.8238	2.7670	3.8238	2.7670	2.3750	3.0911	4.9621		4.7459	4.7459	1.7823	1.7823
H15	3.5816	2.9947	2.1795	4.2040	1.1028	5.0989	3.7814	4.2624	3.0581	3.3311	2.5234	4.9882	1.7849	4.7459		1.7839	5.6637	5.9383
H16	2.9947	3.5816	2.1795	4.2040	1.1028	5.0989	3.0581	3.3311	3.7814	4.2624	2.5234	4.9882	1.7849	4.7459	1.7839		5.9383	5.6637
H17	3.5268	2.9283	3.7909	2.1814	5.2723	1.1026	4.3582	3.8373	3.7472	2.7652	3.7265	2.5230	5.6475	1.7823	5.6637	5.9383		1.7857
H18	2.9283	3.5268	3.7909	2.1814	5.2723	1.1026	3.7472	2.7652	4.3582	3.8373	3.7265	2.5230	5.6475	1.7823	5.9383	5.6637	1.7857

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.891		C1	C3	C5	118.492
C1	C3	H11	110.003		C1	C4	C2	87.806
C1	C4	C6	113.017		C1	C4	H12	115.748
C2	C3	C5	118.492		C2	C3	H11	110.003
C2	C4	C6	113.017		C2	C4	H12	115.748
C3	C1	C4	88.761		C3	C1	H7	110.333
C3	C1	H8	118.249		C3	C2	C4	88.761
C3	C2	H9	110.333		C3	C2	H10	118.249
C3	C5	H13	110.256		C3	C5	H15	111.226
C3	C5	H16	111.226		C4	C1	H7	111.505
C4	C1	H8	117.448		C4	C2	H9	111.505
C4	C2	H10	117.448		C4	C6	H14	110.923
C4	C6	H17	110.988		C4	C6	H18	110.988
C5	C3	H11	110.139		C6	C4	H12	110.054
H7	C1	H8	109.217		H9	C2	H10	109.217
H13	C5	H15	108.023		H13	C5	H16	108.023
H14	C6	H17	107.833		H14	C6	H18	107.833
H15	C5	H16	107.960		H17	C6	H18	108.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability