CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-197.061504
Energy at 298.15K
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 QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.091	-0.034	-0.107
C2	-0.756	-0.676	0.279
C3	0.482	-0.003	-0.335
C4	0.640	1.451	0.122
C5	1.744	-0.806	-0.005
H6	-2.933	-0.617	0.289
H7	-2.201	0.014	-1.199
H8	-2.183	0.986	0.285
H9	-0.766	-1.733	-0.029
H10	-0.649	-0.678	1.376
H11	0.354	-0.004	-1.430
H12	-0.211	2.073	-0.179
H13	1.546	1.898	-0.307
H14	0.726	1.502	1.217
H15	2.633	-0.360	-0.471
H16	1.661	-1.842	-0.358
H17	1.912	-0.832	1.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5308	2.5827	3.1168	3.9134	1.0974	1.0985	1.0964	2.1556	2.1658	2.7798	2.8248	4.1233	3.4713	4.7487	4.1721	4.2512
C2	1.5308		1.5362	2.5488	2.5194	2.1778	2.1788	2.1905	1.1006	1.1019	2.1452	2.8399	3.5023	2.7967	3.4847	2.7576	2.7903
C3	2.5827	1.5362		1.5325	1.5322	3.5245	2.8182	2.9088	2.1541	2.1586	1.1031	2.1945	2.1789	2.1756	2.1846	2.1850	2.1766
C4	3.1168	2.5488	1.5325		2.5164	4.1310	3.4466	2.8653	3.4834	2.7870	2.1472	1.0963	1.0979	1.0996	2.7576	3.4816	2.7843
C5	3.9134	2.5194	1.5322	2.5164		4.6900	4.2024	4.3264	2.6756	2.7663	2.1465	3.4851	2.7279	2.8034	1.0979	1.0979	1.0992
H6	1.0974	2.1778	3.5245	4.1310	4.6900		1.7736	1.7690	2.4580	2.5296	3.7587	3.8549	5.1708	4.3289	5.6227	4.7978	4.9140
H7	1.0985	2.1788	2.8182	3.4466	4.2024	1.7736		1.7738	2.5449	3.0844	2.5648	3.0396	4.2878	4.0767	4.9020	4.3662	4.7780
H8	1.0964	2.1905	2.9088	2.8653	4.3264	1.7690	1.7738		3.0816	2.5120	3.2180	2.2990	3.8845	3.0983	5.0568	4.8151	4.5507
H9	2.1556	1.1006	2.1541	3.4834	2.6756	2.4580	2.5449	3.0816		1.7604	2.4902	3.8489	4.3130	3.7741	3.6916	2.4509	3.0356
H10	2.1658	1.1019	2.1586	2.7870	2.7663	2.5296	3.0844	2.5120	1.7604		3.0548	3.1907	3.7799	2.5831	3.7794	3.1138	2.5831
H11	2.7798	2.1452	1.1031	2.1472	2.1465	3.7587	2.5648	3.2180	2.4902	3.0548		2.4903	2.5107	3.0688	2.4979	2.4974	3.0692
H12	2.8248	2.8399	2.1945	1.0963	3.4851	3.8549	3.0396	2.2990	3.8489	3.1907	2.4903		1.7710	1.7761	3.7542	4.3440	3.8130
H13	4.1233	3.5023	2.1789	1.0979	2.7279	5.1708	4.2878	3.8845	4.3130	3.7799	2.5107	1.7710		1.7751	2.5109	3.7425	3.0841
H14	3.4713	2.7967	2.1756	1.0996	2.8034	4.3289	4.0767	3.0983	3.7741	2.5831	3.0688	1.7761	1.7751		3.1548	3.8133	2.6219
H15	4.7487	3.4847	2.1846	2.7576	1.0979	5.6227	4.9020	5.0568	3.6916	3.7794	2.4979	3.7542	2.5109	3.1548		1.7765	1.7751
H16	4.1721	2.7576	2.1850	3.4816	1.0979	4.7978	4.3662	4.8151	2.4509	3.1138	2.4974	4.3440	3.7425	3.8133	1.7765		1.7759
H17	4.2512	2.7903	2.1766	2.7843	1.0992	4.9140	4.7780	4.5507	3.0356	2.5831	3.0692	3.8130	3.0841	2.6219	1.7751	1.7759

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	29.213	H1	C4	H3	55.633
H1	C4	C7	18.397	H2	C4	H3	33.887
H2	C4	C7	39.135	H3	C4	C7	53.490
C4	C7	H5	36.761	C4	C7	H6	99.608
C4	C7	C9	69.229	H5	C7	H6	94.579
H5	C7	C9	37.463	H6	C7	C9	66.635
C7	C9	H8	35.138	C7	C9	C13	72.249
C7	C9	C17	117.515	H8	C9	C13	60.700
H8	C9	C17	96.130	C9	C13	H10	23.982
C9	C13	H11	30.270	C9	C13	H12	63.049
C9	C17	H14	83.341	C9	C17	H15	96.722
C9	C17	H16	53.839	H10	C13	H11	53.616
H10	C13	H12	57.247	H11	C13	H12	68.645
C13	C9	C17	45.649	H14	C17	H15	89.550
H14	C17	H16	118.985	H15	C17	H16	60.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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