CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	CS	¹A^'

Conformer 1 (C2H)

Jump to S1C2

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

	hartrees
Energy at 0K	-235.113411
Energy at 298.15K
HF Energy	-234.187630
Nuclear repulsion energy	248.981853

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
0.27483	0.07609	0.06785

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.097
C2	0.000	0.000	-1.097
C3	0.000	1.104	0.000
C4	0.000	-1.104	0.000
C5	1.201	2.035	0.000
C6	-1.201	-2.035	0.000
H7	0.883	0.013	1.734
H8	-0.883	-0.013	1.734
H9	0.883	0.013	-1.734
H10	-0.883	-0.013	-1.734
H11	-0.918	1.692	0.000
H12	0.918	-1.692	0.000
H13	2.129	1.464	0.000
H14	-2.129	-1.464	0.000
H15	1.209	2.678	-0.881
H16	1.209	2.678	0.881
H17	-1.209	-2.678	-0.881
H18	-1.209	-2.678	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1930	1.5557	1.5557	2.6051	2.6051	1.0894	1.0894	2.9651	2.9651	2.2155	2.2155	2.8063	2.8063	3.5413	2.9458	3.5413	2.9458
C2	2.1930		1.5557	1.5557	2.6051	2.6051	2.9651	2.9651	1.0894	1.0894	2.2155	2.2155	2.8063	2.8063	2.9458	3.5413	2.9458	3.5413
C3	1.5557	1.5557		2.2073	1.5197	3.3608	2.2308	2.2436	2.2308	2.2436	1.0905	2.9426	2.1587	3.3349	2.1713	2.1713	4.0663	4.0663
C4	1.5557	1.5557	2.2073		3.3608	1.5197	2.2436	2.2308	2.2436	2.2308	2.9426	1.0905	3.3349	2.1587	4.0663	4.0663	2.1713	2.1713
C5	2.6051	2.6051	1.5197	3.3608		4.7262	2.6829	3.3978	2.6829	3.3978	2.1463	3.7382	1.0899	4.8297	1.0900	1.0900	5.3660	5.3660
C6	2.6051	2.6051	3.3608	1.5197	4.7262		3.3978	2.6829	3.3978	2.6829	3.7382	2.1463	4.8297	1.0899	5.3660	5.3660	1.0900	1.0900
H7	1.0894	2.9651	2.2308	2.2436	2.6829	3.3978		1.7669	3.4680	3.8921	3.0119	2.4320	2.5811	3.7760	3.7475	2.8168	4.2957	3.5134
H8	1.0894	2.9651	2.2436	2.2308	3.3978	2.6829	1.7669		3.8921	3.4680	2.4320	3.0119	3.7760	2.5811	4.2957	3.5134	3.7475	2.8168
H9	2.9651	1.0894	2.2308	2.2436	2.6829	3.3978	3.4680	3.8921		1.7669	3.0119	2.4320	2.5811	3.7760	2.8168	3.7475	3.5134	4.2957
H10	2.9651	1.0894	2.2436	2.2308	3.3978	2.6829	3.8921	3.4680	1.7669		2.4320	3.0119	3.7760	2.5811	3.5134	4.2957	2.8168	3.7475
H11	2.2155	2.2155	1.0905	2.9426	2.1463	3.7382	3.0119	2.4320	3.0119	2.4320		3.8502	3.0552	3.3799	2.5042	2.5042	4.4670	4.4670
H12	2.2155	2.2155	2.9426	1.0905	3.7382	2.1463	2.4320	3.0119	2.4320	3.0119	3.8502		3.3799	3.0552	4.4670	4.4670	2.5042	2.5042
H13	2.8063	2.8063	2.1587	3.3349	1.0899	4.8297	2.5811	3.7760	2.5811	3.7760	3.0552	3.3799		5.1664	1.7592	1.7592	5.3911	5.3911
H14	2.8063	2.8063	3.3349	2.1587	4.8297	1.0899	3.7760	2.5811	3.7760	2.5811	3.3799	3.0552	5.1664		5.3911	5.3911	1.7592	1.7592
H15	3.5413	2.9458	2.1713	4.0663	1.0900	5.3660	3.7475	4.2957	2.8168	3.5134	2.5042	4.4670	1.7592	5.3911		1.7615	5.8757	6.1341
H16	2.9458	3.5413	2.1713	4.0663	1.0900	5.3660	2.8168	3.5134	3.7475	4.2957	2.5042	4.4670	1.7592	5.3911	1.7615		6.1341	5.8757
H17	3.5413	2.9458	4.0663	2.1713	5.3660	1.0900	4.2957	3.7475	3.5134	2.8168	4.4670	2.5042	5.3911	1.7592	5.8757	6.1341		1.7615
H18	2.9458	3.5413	4.0663	2.1713	5.3660	1.0900	3.5134	2.8168	4.2957	3.7475	4.4670	2.5042	5.3911	1.7592	6.1341	5.8757	1.7615

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.628	C1	C3	C5	115.782
C1	C3	H11	112.507	C1	C4	C2	89.628
C1	C4	C6	115.782	C1	C4	H12	112.507
C2	C3	C5	115.782	C2	C3	H11	112.507
C2	C4	C6	115.782	C2	C4	H12	112.507
C3	C1	C4	90.372	C3	C1	H7	113.830
C3	C1	H8	114.886	C3	C2	C4	90.372
C3	C2	H9	113.830	C3	C2	H10	114.886
C3	C5	H13	110.546	C3	C5	H15	111.547
C3	C5	H16	111.547	C4	C1	H7	114.886
C4	C1	H8	113.830	C4	C2	H9	114.886
C4	C2	H10	113.830	C4	C6	H14	110.546
C4	C6	H17	111.547	C4	C6	H18	111.547
C5	C3	H11	109.527	C6	C4	H12	109.527
H7	C1	H8	108.373	H9	C2	H10	108.373
H13	C5	H15	107.607	H13	C5	H16	107.607
H14	C6	H17	107.607	H14	C6	H18	107.607
H15	C5	H16	107.804	H17	C6	H18	107.804

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-235.115646
Energy at 298.15K
HF Energy	-234.188703
Nuclear repulsion energy	250.191166

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
0.25704	0.07770	0.07122

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.101	1.078
C2	0.278	0.101	-1.078
C3	-0.669	0.686	0.000
C4	0.875	-0.842	0.000
C5	-0.933	2.181	0.000
C6	0.278	-2.242	0.000
H7	1.001	0.842	1.422
H8	-0.181	-0.368	1.949
H9	1.001	0.842	-1.422
H10	-0.181	-0.368	-1.949
H11	-1.618	0.146	0.000
H12	1.963	-0.909	0.000
H13	0.007	2.734	0.000
H14	-0.812	-2.201	0.000
H15	-1.499	2.480	-0.882
H16	-1.499	2.480	0.882
H17	0.592	-2.798	-0.883
H18	0.592	-2.798	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1569	1.5499	1.5519	2.6374	2.5793	1.0907	1.0902	2.7062	3.0981	2.1817	2.2417	2.8584	2.7661	3.5587	2.9761	3.5149	2.9231
C2	2.1569		1.5499	1.5519	2.6374	2.5793	2.7062	3.0981	1.0907	1.0902	2.1817	2.2417	2.8584	2.7661	2.9761	3.5587	2.9231	3.5149
C3	1.5499	1.5499		2.1721	1.5184	3.0771	2.1993	2.2693	2.1993	2.2693	1.0915	3.0783	2.1573	2.8904	2.1651	2.1651	3.8093	3.8093
C4	1.5519	1.5519	2.1721		3.5222	1.5223	2.2071	2.2668	2.2071	2.2668	2.6818	1.0904	3.6798	2.1668	4.1775	4.1775	2.1656	2.1656
C5	2.6374	2.6374	1.5184	3.5222		4.5858	2.7490	3.2962	2.7490	3.2962	2.1471	4.2356	1.0907	4.3838	1.0904	1.0904	5.2822	5.2822
C6	2.5793	2.5793	3.0771	1.5223	4.5858		3.4718	2.7425	3.4718	2.7425	3.0493	2.1484	4.9836	1.0909	5.1221	5.1221	1.0902	1.0902
H7	1.0907	2.7062	2.1993	2.2071	2.7490	3.4718		1.7714	2.8438	3.7717	3.0605	2.4524	2.5676	3.8169	3.7747	3.0380	4.3281	3.7025
H8	1.0902	3.0981	2.2693	2.2668	3.2962	2.7425	1.7714		3.7717	3.8988	2.4762	2.9477	3.6688	2.7494	4.2275	3.3152	3.8115	2.7641
H9	2.7062	1.0907	2.1993	2.2071	2.7490	3.4718	2.8438	3.7717		1.7714	3.0605	2.4524	2.5676	3.8169	3.0380	3.7747	3.7025	4.3281
H10	3.0981	1.0902	2.2693	2.2668	3.2962	2.7425	3.7717	3.8988	1.7714		2.4762	2.9477	3.6688	2.7494	3.3152	4.2275	2.7641	3.8115
H11	2.1817	2.1817	1.0915	2.6818	2.1471	3.0493	3.0605	2.4762	3.0605	2.4762		3.7338	3.0560	2.4818	2.4981	2.4981	3.7862	3.7862
H12	2.2417	2.2417	3.0783	1.0904	4.2356	2.1484	2.4524	2.9477	2.4524	2.9477	3.7338		4.1358	3.0613	4.9254	4.9254	2.4959	2.4959
H13	2.8584	2.8584	2.1573	3.6798	1.0907	4.9836	2.5676	3.6688	2.5676	3.6688	3.0560	4.1358		5.0029	1.7643	1.7643	5.6333	5.6333
H14	2.7661	2.7661	2.8904	2.1668	4.3838	1.0909	3.8169	2.7494	3.8169	2.7494	2.4818	3.0613	5.0029		4.8130	4.8130	1.7631	1.7631
H15	3.5587	2.9761	2.1651	4.1775	1.0904	5.1221	3.7747	4.2275	3.0380	3.3152	2.4981	4.9254	1.7643	4.8130		1.7649	5.6779	5.9461
H16	2.9761	3.5587	2.1651	4.1775	1.0904	5.1221	3.0380	3.3152	3.7747	4.2275	2.4981	4.9254	1.7643	4.8130	1.7649		5.9461	5.6779
H17	3.5149	2.9231	3.8093	2.1656	5.2822	1.0902	4.3281	3.8115	3.7025	2.7641	3.7862	2.4959	5.6333	1.7631	5.6779	5.9461		1.7665
H18	2.9231	3.5149	3.8093	2.1656	5.2822	1.0902	3.7025	2.7641	4.3281	3.8115	3.7862	2.4959	5.6333	1.7631	5.9461	5.6779	1.7665

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.188	C1	C3	C5	118.532
C1	C3	H11	110.165	C1	C4	C2	88.043
C1	C4	C6	114.067	C1	C4	H12	114.955
C2	C3	C5	118.532	C2	C3	H11	110.165
C2	C4	C6	114.067	C2	C4	H12	114.955
C3	C1	C4	88.899	C3	C1	H7	111.608
C3	C1	H8	117.472	C3	C2	C4	88.899
C3	C2	H9	111.608	C3	C2	H10	117.472
C3	C5	H13	110.479	C3	C5	H15	111.121
C3	C5	H16	111.121	C4	C1	H7	112.088
C4	C1	H8	117.097	C4	C2	H9	112.088
C4	C2	H10	117.097	C4	C6	H14	110.950
C4	C6	H17	110.898	C4	C6	H18	110.898
C5	C3	H11	109.627	C6	C4	H12	109.524
H7	C1	H8	108.627	H9	C2	H10	108.627
H13	C5	H15	107.973	H13	C5	H16	107.973
H14	C6	H17	107.868	H14	C6	H18	107.868
H15	C5	H16	108.048	H17	C6	H18	108.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

	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: MP3/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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