CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

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

	hartrees
Energy at 0K	-235.117312
Energy at 298.15K
HF Energy	-234.190466
Nuclear repulsion energy	248.454444

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
0.26970	0.07345	0.06699

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.096	0.000	-0.444
C2	1.096	0.000	-0.444
C3	0.000	1.104	-0.450
C4	0.000	-1.104	-0.450
C5	0.000	2.050	0.740
C6	0.000	-2.050	0.740
H7	-1.717	0.000	0.453
H8	-1.751	0.000	-1.314
H9	1.717	0.000	0.453
H10	1.751	0.000	-1.314
H11	0.000	1.681	-1.375
H12	0.000	-1.681	-1.375
H13	0.000	1.490	1.675
H14	0.000	-1.490	1.675
H15	0.881	2.693	0.741
H16	-0.881	2.693	0.741
H17	-0.881	-2.693	0.741
H18	0.881	-2.693	0.741

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	1.5559	1.5559	2.6094	2.6094	1.0905	1.0884	2.9528	2.9771	2.2122	2.2122	2.8135	2.8135	3.5448	2.9500	2.9500	3.5448
C2	2.1930		1.5559	1.5559	2.6094	2.6094	2.9528	2.9771	1.0905	1.0884	2.2122	2.2122	2.8135	2.8135	2.9500	3.5448	3.5448	2.9500
C3	1.5559	1.5559		2.2077	1.5204	3.3711	2.2316	2.2429	2.2316	2.2429	1.0902	2.9345	2.1598	3.3534	2.1722	2.1722	4.0752	4.0752
C4	1.5559	1.5559	2.2077		3.3711	1.5204	2.2316	2.2429	2.2316	2.2429	2.9345	1.0902	3.3534	2.1598	4.0752	4.0752	2.1722	2.1722
C5	2.6094	2.6094	1.5204	3.3711		4.1004	2.6896	3.3896	2.6896	3.3896	2.1468	4.2890	1.0898	3.6619	1.0902	1.0902	4.8240	4.8240
C6	2.6094	2.6094	3.3711	1.5204	4.1004		2.6896	3.3896	2.6896	3.3896	4.2890	2.1468	3.6619	1.0898	4.8240	4.8240	1.0902	1.0902
H7	1.0905	2.9528	2.2316	2.2316	2.6896	2.6896		1.7669	3.4337	3.8917	3.0186	3.0186	2.5814	2.5814	3.7525	2.8342	2.8342	3.7525
H8	1.0884	2.9771	2.2429	2.2429	3.3896	3.3896	1.7669		3.8917	3.5015	2.4279	2.4279	3.7713	3.7713	4.2895	3.4973	3.4973	4.2895
H9	2.9528	1.0905	2.2316	2.2316	2.6896	2.6896	3.4337	3.8917		1.7669	3.0186	3.0186	2.5814	2.5814	2.8342	3.7525	3.7525	2.8342
H10	2.9771	1.0884	2.2429	2.2429	3.3896	3.3896	3.8917	3.5015	1.7669		2.4279	2.4279	3.7713	3.7713	3.4973	4.2895	4.2895	3.4973
H11	2.2122	2.2122	1.0902	2.9345	2.1468	4.2890	3.0186	2.4279	3.0186	2.4279		3.3621	3.0558	4.3999	2.5051	2.5051	4.9378	4.9378
H12	2.2122	2.2122	2.9345	1.0902	4.2890	2.1468	3.0186	2.4279	3.0186	2.4279	3.3621		4.3999	3.0558	4.9378	4.9378	2.5051	2.5051
H13	2.8135	2.8135	2.1598	3.3534	1.0898	3.6619	2.5814	3.7713	2.5814	3.7713	3.0558	4.3999		2.9807	1.7589	1.7589	4.3756	4.3756
H14	2.8135	2.8135	3.3534	2.1598	3.6619	1.0898	2.5814	3.7713	2.5814	3.7713	4.3999	3.0558	2.9807		4.3756	4.3756	1.7589	1.7589
H15	3.5448	2.9500	2.1722	4.0752	1.0902	4.8240	3.7525	4.2895	2.8342	3.4973	2.5051	4.9378	1.7589	4.3756		1.7616	5.6661	5.3853
H16	2.9500	3.5448	2.1722	4.0752	1.0902	4.8240	2.8342	3.4973	3.7525	4.2895	2.5051	4.9378	1.7589	4.3756	1.7616		5.3853	5.6661
H17	2.9500	3.5448	4.0752	2.1722	4.8240	1.0902	2.8342	3.4973	3.7525	4.2895	4.9378	2.5051	4.3756	1.7589	5.6661	5.3853		1.7616
H18	3.5448	2.9500	4.0752	2.1722	4.8240	1.0902	3.7525	4.2895	2.8342	3.4973	4.9378	2.5051	4.3756	1.7589	5.3853	5.6661	1.7616

picture of cis-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.617	C1	C3	C5	116.033
C1	C3	H11	112.245	C1	C4	C2	89.617
C1	C4	C5	48.317	C1	C4	H12	112.245
C2	C3	C5	116.033	C2	C3	H11	112.245
C2	C4	C6	116.033	C2	C4	H12	112.245
C3	C1	C4	90.382	C3	C1	H7	113.814
C3	C1	H8	114.890	C3	C2	C4	90.382
C3	C2	H9	113.814	C3	C2	H10	114.890
C3	C5	H13	110.591	C3	C5	H15	111.557
C3	C5	H16	111.557	C4	C1	H7	113.814
C4	C1	H8	114.890	C4	C2	H9	113.814
C4	C2	H10	114.890	C4	C6	H14	110.591
C4	C6	H17	111.557	C4	C6	H18	111.557
C5	C3	H11	109.536	C6	C4	H12	109.536
H7	C1	H8	108.375	H9	C2	H10	108.375
H13	C5	H15	107.581	H13	C5	H16	107.581
H14	C6	H17	107.581	H14	C6	H18	107.581
H15	C5	H16	107.788	H17	C6	H18	107.788

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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