CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-196.937324
Energy at 298.15K	-196.929236
Nuclear repulsion energy

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 CISD/6-31G*

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

A	B	C
0.24552	0.11260	0.08601

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.920	-0.612	0.287
H2	-2.195	0.012	-1.191
H3	-2.178	0.980	0.280
C4	-2.085	-0.033	-0.107
H5	-0.765	-1.720	-0.026
H6	-0.651	-0.673	1.368
C7	-0.754	-0.671	0.279
H8	0.353	-0.004	-1.420
C9	0.480	-0.003	-0.333
H10	-0.202	2.066	-0.177
H11	1.542	1.888	-0.306
H12	0.729	1.499	1.209
C13	0.641	1.446	0.122
H14	2.619	-0.365	-0.469
H15	1.652	-1.835	-0.356
H16	1.906	-0.834	1.072
C17	1.736	-0.806	-0.005

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7604	1.7560	1.0896	2.4431	2.5138	2.1664	3.7407	3.5086	3.8432	5.1478	4.3149	4.1160	5.5955	4.7758	4.8941	4.6693
H2	1.7604		1.7611	1.0907	2.5308	3.0663	2.1692	2.5583	2.8092	3.0361	4.2736	4.0645	3.4386	4.8826	4.3483	4.7599	4.1871
H3	1.7560	1.7611		1.0887	3.0629	2.4992	2.1805	3.2037	2.8991	2.3005	3.8732	3.0955	2.8619	5.0380	4.7952	4.5381	4.3119
C4	1.0896	1.0907	1.0887		2.1433	2.1539	1.5252	2.7687	2.5743	2.8205	4.1082	3.4635	3.1097	4.7291	4.1554	4.2373	3.8996
H5	2.4431	2.5308	3.0629	2.1433		1.7472	1.0924	2.4780	2.1434	3.8310	4.2916	3.7582	3.4679	3.6725	2.4423	3.0212	2.6637
H6	2.5138	3.0663	2.4992	2.1539	1.7472		1.0937	3.0376	2.1492	3.1763	3.7634	2.5784	2.7770	3.7632	3.1023	2.5788	2.7573
C7	2.1664	2.1692	2.1805	1.5252	1.0924	1.0937		2.1349	1.5308	2.8295	3.4873	2.7887	2.5408	3.4687	2.7468	2.7805	2.5103
H8	3.7407	2.5583	3.2037	2.7687	2.4780	3.0376	2.1349		1.0947	2.4774	2.4966	3.0515	2.1360	2.4840	2.4841	3.0516	2.1350
C9	3.5086	2.8092	2.8991	2.5743	2.1434	2.1492	1.5308	1.0947		2.1839	2.1685	2.1668	1.5271	2.1741	2.1748	2.1676	1.5268
H10	3.8432	3.0361	2.3005	2.8205	3.8310	3.1763	2.8295	2.4774	2.1839		1.7575	1.7630	1.0886	3.7355	4.3224	3.7964	3.4691
H11	5.1478	4.2736	3.8732	4.1082	4.2916	3.7634	3.4873	2.4966	2.1685	1.7575		1.7619	1.0901	2.5024	3.7242	3.0720	2.7171
H12	4.3149	4.0645	3.0955	3.4635	3.7582	2.5784	2.7887	3.0515	2.1668	1.7630	1.7619		1.0917	3.1406	3.7968	2.6167	2.7934
C13	4.1160	3.4386	2.8619	3.1097	3.4679	2.7770	2.5408	2.1360	1.5271	1.0886	1.0901	1.0917		2.7460	3.4658	2.7748	2.5072
H14	5.5955	4.8826	5.0380	4.7291	3.6725	3.7632	3.4687	2.4840	2.1741	3.7355	2.5024	3.1406	2.7460		1.7629	1.7619	1.0901
H15	4.7758	4.3483	4.7952	4.1554	2.4423	3.1023	2.7468	2.4841	2.1748	4.3224	3.7242	3.7968	3.4658	1.7629		1.7626	1.0901
H16	4.8941	4.7599	4.5381	4.2373	3.0212	2.5788	2.7805	3.0516	2.1676	3.7964	3.0720	2.6167	2.7748	1.7619	1.7626		1.0914
C17	4.6693	4.1871	4.3119	3.8996	2.6637	2.7573	2.5103	2.1350	1.5268	3.4691	2.7171	2.7934	2.5072	1.0901	1.0901	1.0914

picture of Butane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.689	H1	C4	H3	107.438
H1	C4	C7	110.790	H2	C4	H3	107.813
H2	C4	C7	110.944	H3	C4	C7	111.982
C4	C7	H5	108.803	C4	C7	H6	109.554
C4	C7	C9	114.781	H5	C7	H6	106.116
H5	C7	C9	108.429	H6	C7	C9	108.802
C7	C9	H8	107.644	C7	C9	C13	112.380
C7	C9	C17	110.369	H8	C9	C13	107.987
H8	C9	C17	107.925	C9	C13	H10	112.129
C9	C13	H11	110.799	C9	C13	H12	110.565
C9	C17	H14	111.263	C9	C17	H15	111.314
C9	C17	H16	110.664	H10	C13	H11	107.547
H10	C13	H12	107.917	H11	C13	H12	107.710
C13	C9	C17	110.368	H14	C17	H15	107.912
H14	C17	H16	107.735	H15	C17	H16	107.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)

using model chemistry: CISD/6-31G*

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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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
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All results from a given calculation for C5H12 (Butane, 2-methyl-)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)