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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-235.887281
Energy at 298.15K
HF Energy	-235.887281
Nuclear repulsion energy	247.871396

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	2979	0.00
2	A_g	3052	2945	0.00
3	A_g	3039	2932	0.00
4	A_g	3016	2911	0.00
5	A_g	1507	1455	0.00
6	A_g	1500	1447	0.00
7	A_g	1412	1362	0.00
8	A_g	1369	1321	0.00
9	A_g	1254	1210	0.00
10	A_g	1115	1076	0.00
11	A_g	947	914	0.00
12	A_g	882	851	0.00
13	A_g	656	633	0.00
14	A_g	298	287	0.00
15	A_u	3090	2982	71.48
16	A_u	3039	2932	83.66
17	A_u	1510	1457	1.82
18	A_u	1480	1428	1.53
19	A_u	1291	1246	1.90
20	A_u	1164	1123	0.17
21	A_u	999	964	2.71
22	A_u	896	864	0.01
23	A_u	251	243	0.02
24	A_u	226	218	0.05
25	B_g	3092	2984	0.00
26	B_g	3087	2979	0.00
27	B_g	1508	1455	0.00
28	B_g	1275	1231	0.00
29	B_g	1239	1196	0.00
30	B_g	1132	1092	0.00
31	B_g	924	892	0.00
32	B_g	792	764	0.00
33	B_g	368	356	0.00
34	B_g	248	240	0.00
35	B_u	3099	2991	132.90
36	B_u	3084	2976	54.07
37	B_u	3040	2933	23.35
38	B_u	3016	2911	68.54
39	B_u	1508	1455	8.05
40	B_u	1414	1365	2.60
41	B_u	1351	1304	13.73
42	B_u	1284	1239	1.48
43	B_u	1194	1153	0.36
44	B_u	1045	1008	1.42
45	B_u	894	863	1.78
46	B_u	786	759	1.22
47	B_u	409	395	0.10
48	B_u	77i	74i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36394.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35120.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G(2df,p)

A	B	C
0.27405	0.07515	0.06704

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.098
C2	0.000	0.000	-1.098
C3	0.000	1.109	0.000
C4	0.000	-1.109	0.000
C5	1.199	2.048	0.000
C6	-1.199	-2.048	0.000
H7	0.887	0.014	1.740
H8	-0.887	-0.014	1.740
H9	0.887	0.014	-1.740
H10	-0.887	-0.014	-1.740
H11	-0.924	1.697	0.000
H12	0.924	-1.697	0.000
H13	2.139	1.483	0.000
H14	-2.139	-1.483	0.000
H15	1.205	2.697	-0.885
H16	1.205	2.697	0.885
H17	-1.205	-2.697	-0.885
H18	-1.205	-2.697	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1965	1.5606	1.5606	2.6151	2.6151	1.0950	1.0950	2.9737	2.9737	2.2229	2.2229	2.8245	2.8245	3.5580	2.9614	3.5580	2.9614
C2	2.1965		1.5606	1.5606	2.6151	2.6151	2.9737	2.9737	1.0950	1.0950	2.2229	2.2229	2.8245	2.8245	2.9614	3.5580	2.9614	3.5580
C3	1.5606	1.5606		2.2176	1.5229	3.3770	2.2388	2.2530	2.2388	2.2530	1.0958	2.9544	2.1710	3.3599	2.1812	2.1812	4.0887	4.0887
C4	1.5606	1.5606	2.2176		3.3770	1.5229	2.2530	2.2388	2.2530	2.2388	2.9544	1.0958	3.3599	2.1710	4.0887	4.0887	2.1812	2.1812
C5	2.6151	2.6151	1.5229	3.3770		4.7466	2.6948	3.4106	2.6948	3.4106	2.1518	3.7557	1.0971	4.8585	1.0973	1.0973	5.3924	5.3924
C6	2.6151	2.6151	3.3770	1.5229	4.7466		3.4106	2.6948	3.4106	2.6948	3.7557	2.1518	4.8585	1.0971	5.3924	5.3924	1.0973	1.0973
H7	1.0950	2.9737	2.2388	2.2530	2.6948	3.4106		1.7745	3.4799	3.9062	3.0235	2.4410	2.5980	3.7978	3.7667	2.8330	4.3151	3.5296
H8	1.0950	2.9737	2.2530	2.2388	3.4106	2.6948	1.7745		3.9062	3.4799	2.4410	3.0235	3.7978	2.5980	4.3151	3.5296	3.7667	2.8330
H9	2.9737	1.0950	2.2388	2.2530	2.6948	3.4106	3.4799	3.9062		1.7745	3.0235	2.4410	2.5980	3.7978	2.8330	3.7667	3.5296	4.3151
H10	2.9737	1.0950	2.2530	2.2388	3.4106	2.6948	3.9062	3.4799	1.7745		2.4410	3.0235	3.7978	2.5980	3.5296	4.3151	2.8330	3.7667
H11	2.2229	2.2229	1.0958	2.9544	2.1518	3.7557	3.0235	2.4410	3.0235	2.4410		3.8653	3.0704	3.4039	2.5136	2.5136	4.4910	4.4910
H12	2.2229	2.2229	2.9544	1.0958	3.7557	2.1518	2.4410	3.0235	2.4410	3.0235	3.8653		3.4039	3.0704	4.4910	4.4910	2.5136	2.5136
H13	2.8245	2.8245	2.1710	3.3599	1.0971	4.8585	2.5980	3.7978	2.5980	3.7978	3.0704	3.4039		5.2045	1.7688	1.7688	5.4251	5.4251
H14	2.8245	2.8245	3.3599	2.1710	4.8585	1.0971	3.7978	2.5980	3.7978	2.5980	3.4039	3.0704	5.2045		5.4251	5.4251	1.7688	1.7688
H15	3.5580	2.9614	2.1812	4.0887	1.0973	5.3924	3.7667	4.3151	2.8330	3.5296	2.5136	4.4910	1.7688	5.4251		1.7708	5.9074	6.1671
H16	2.9614	3.5580	2.1812	4.0887	1.0973	5.3924	2.8330	3.5296	3.7667	4.3151	2.5136	4.4910	1.7688	5.4251	1.7708		6.1671	5.9074
H17	3.5580	2.9614	4.0887	2.1812	5.3924	1.0973	4.3151	3.7667	3.5296	2.8330	4.4910	2.5136	5.4251	1.7688	5.9074	6.1671		1.7708
H18	2.9614	3.5580	4.0887	2.1812	5.3924	1.0973	3.5296	2.8330	4.3151	3.7667	4.4910	2.5136	5.4251	1.7688	6.1671	5.9074	1.7708

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	89.453	C1	C3	C5	115.999
C1	C3	H11	112.428	C1	C4	C2	89.453
C1	C4	C6	115.999	C1	C4	H12	112.428
C2	C3	C5	115.999	C2	C3	H11	112.428
C2	C4	C6	115.999	C2	C4	H12	112.428
C3	C1	C4	90.547	C3	C1	H7	113.771
C3	C1	H8	114.943	C3	C2	C4	90.547
C3	C2	H9	113.771	C3	C2	H10	114.943
C3	C5	H13	110.864	C3	C5	H15	111.672
C3	C5	H16	111.672	C4	C1	H7	114.943
C4	C1	H8	113.771	C4	C2	H9	114.943
C4	C2	H10	113.771	C4	C6	H14	110.864
C4	C6	H17	111.672	C4	C6	H18	111.672
C5	C3	H11	109.423	C6	C4	H12	109.423
H7	C1	H8	108.249	H9	C2	H10	108.249
H13	C5	H15	107.418	H13	C5	H16	107.418
H14	C6	H17	107.418	H14	C6	H18	107.418
H15	C5	H16	107.579	H17	C6	H18	107.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-235.888748
Energy at 298.15K	-235.902018
HF Energy	-235.888748
Nuclear repulsion energy	249.078679

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2988	131.63
2	A'	3089	2981	19.26
3	A'	3085	2977	28.78
4	A'	3050	2944	20.05
5	A'	3037	2931	10.97
6	A'	3033	2927	10.22
7	A'	3019	2913	36.23
8	A'	3017	2912	30.93
9	A'	1513	1460	6.26
10	A'	1508	1455	2.40
11	A'	1500	1447	0.40
12	A'	1415	1365	3.38
13	A'	1411	1362	0.08
14	A'	1377	1328	0.13
15	A'	1359	1311	15.06
16	A'	1279	1234	1.10
17	A'	1254	1210	0.46
18	A'	1198	1156	0.22
19	A'	1130	1091	0.62
20	A'	1046	1010	1.10
21	A'	952	919	1.17
22	A'	944	911	0.43
23	A'	857	827	0.84
24	A'	802	774	0.56
25	A'	637	615	1.70
26	A'	406	392	0.05
27	A'	314	303	0.12
28	A'	94	91	0.00
29	A"	3092	2984	42.47
30	A"	3089	2981	28.67
31	A"	3086	2978	10.27
32	A"	3033	2927	81.86
33	A"	1509	1457	2.35
34	A"	1508	1455	0.06
35	A"	1476	1424	0.63
36	A"	1292	1247	1.02
37	A"	1270	1225	0.00
38	A"	1227	1185	0.09
39	A"	1143	1103	0.28
40	A"	1130	1090	0.00
41	A"	987	953	2.38
42	A"	906	875	0.00
43	A"	900	869	0.02
44	A"	795	768	0.29
45	A"	360	347	0.01
46	A"	251	242	0.09
47	A"	247	238	0.00
48	A"	229	221	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36476.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35199.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G(2df,p)

A	B	C
0.25670	0.07684	0.07030

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.092	1.083
C2	0.266	0.092	-1.083
C3	-0.665	0.706	0.000
C4	0.862	-0.855	0.000
C5	-0.894	2.211	0.000
C6	0.266	-2.260	0.000
H7	1.001	0.820	1.444
H8	-0.208	-0.379	1.950
H9	1.001	0.820	-1.444
H10	-0.208	-0.379	-1.950
H11	-1.631	0.189	0.000
H12	1.955	-0.922	0.000
H13	0.061	2.750	0.000
H14	-0.830	-2.228	0.000
H15	-1.457	2.529	-0.885
H16	-1.457	2.529	0.885
H17	0.582	-2.823	-0.887
H18	0.582	-2.823	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1655	1.5548	1.5570	2.6472	2.5899	1.0955	1.0949	2.7298	3.1053	2.1872	2.2478	2.8774	2.7849	3.5750	2.9910	3.5319	2.9385
C2	2.1655		1.5548	1.5570	2.6472	2.5899	2.7298	3.1053	1.0955	1.0949	2.1872	2.2478	2.8774	2.7849	2.9910	3.5750	2.9385	3.5319
C3	1.5548	1.5548		2.1840	1.5221	3.1093	2.2079	2.2774	2.2079	2.2774	1.0959	3.0850	2.1694	2.9381	2.1756	2.1756	3.8461	3.8461
C4	1.5570	1.5570	2.1840		3.5332	1.5266	2.2156	2.2748	2.2156	2.2748	2.7032	1.0947	3.6931	2.1788	4.1967	4.1967	2.1765	2.1765
C5	2.6472	2.6472	1.5221	3.5332		4.6193	2.7587	3.3130	2.7587	3.3130	2.1524	4.2348	1.0967	4.4388	1.0964	1.0964	5.3198	5.3198
C6	2.5899	2.5899	3.1093	1.5266	4.6193		3.4805	2.7511	3.4805	2.7511	3.0983	2.1543	5.0148	1.0967	5.1662	5.1662	1.0961	1.0961
H7	1.0955	2.7298	2.2079	2.2156	2.7587	3.4805		1.7767	2.8870	3.7967	3.0683	2.4555	2.5872	3.8374	3.7931	3.0454	4.3447	3.7091
H8	1.0949	3.1053	2.2774	2.2748	3.3130	2.7511	1.7767		3.7967	3.8995	2.4795	2.9626	3.6963	2.7580	4.2485	3.3382	3.8266	2.7801
H9	2.7298	1.0955	2.2079	2.2156	2.7587	3.4805	2.8870	3.7967		1.7767	3.0683	2.4555	2.5872	3.8374	3.0454	3.7931	3.7091	4.3447
H10	3.1053	1.0949	2.2774	2.2748	3.3130	2.7511	3.7967	3.8995	1.7767		2.4795	2.9626	3.6963	2.7580	3.3382	4.2485	2.7801	3.8266
H11	2.1872	2.1872	1.0959	2.7032	2.1524	3.0983	3.0683	2.4795	3.0683	2.4795		3.7544	3.0701	2.5456	2.5081	2.5081	3.8408	3.8408
H12	2.2478	2.2478	3.0850	1.0947	4.2348	2.1543	2.4555	2.9626	2.4555	2.9626	3.7544		4.1323	3.0753	4.9331	4.9331	2.5065	2.5065
H13	2.8774	2.8774	2.1694	3.6931	1.0967	5.0148	2.5872	3.6963	2.5872	3.6963	3.0701	4.1323		5.0568	1.7712	1.7712	5.6670	5.6670
H14	2.7849	2.7849	2.9381	2.1788	4.4388	1.0967	3.8374	2.7580	3.8374	2.7580	2.5456	3.0753	5.0568		4.8784	4.8784	1.7699	1.7699
H15	3.5750	2.9910	2.1756	4.1967	1.0964	5.1662	3.7931	4.2485	3.0454	3.3382	2.5081	4.9331	1.7712	4.8784		1.7710	5.7266	5.9945
H16	2.9910	3.5750	2.1756	4.1967	1.0964	5.1662	3.0454	3.3382	3.7931	4.2485	2.5081	4.9331	1.7712	4.8784	1.7710		5.9945	5.7266
H17	3.5319	2.9385	3.8461	2.1765	5.3198	1.0961	4.3447	3.8266	3.7091	2.7801	3.8408	2.5065	5.6670	1.7699	5.7266	5.9945		1.7730
H18	2.9385	3.5319	3.8461	2.1765	5.3198	1.0961	3.7091	2.7801	4.3447	3.8266	3.8408	2.5065	5.6670	1.7699	5.9945	5.7266	1.7730

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	88.277	C1	C3	C5	118.706
C1	C3	H11	110.001	C1	C4	C2	88.116
C1	C4	C6	114.251	C1	C4	H12	114.797
C2	C3	C5	118.706	C2	C3	H11	110.001
C2	C4	C6	114.251	C2	C4	H12	114.797
C3	C1	C4	89.150	C3	C1	H7	111.662
C3	C1	H8	117.462	C3	C2	C4	89.150
C3	C2	H9	111.662	C3	C2	H10	117.462
C3	C5	H13	110.818	C3	C5	H15	111.336
C3	C5	H16	111.336	C4	C1	H7	112.122
C4	C1	H8	117.065	C4	C2	H9	112.122
C4	C2	H10	117.065	C4	C6	H14	111.257
C4	C6	H17	111.103	C4	C6	H18	111.103
C5	C3	H11	109.524	C6	C4	H12	109.437
H7	C1	H8	108.417	H9	C2	H10	108.417
H13	C5	H15	107.725	H13	C5	H16	107.725
H14	C6	H17	107.630	H14	C6	H18	107.630
H15	C5	H16	107.732	H17	C6	H18	107.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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