CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-196.934782
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 CID/6-31G*

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

A	B	C
0.24559	0.11264	0.08604

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.919	-0.612	0.287
H2	-2.195	0.013	-1.191
H3	-2.178	0.980	0.280
C4	-2.084	-0.033	-0.107
H5	-0.765	-1.720	-0.026
H6	-0.651	-0.673	1.367
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	1.887	-0.306
H12	0.729	1.499	1.208
C13	0.641	1.446	0.122
H14	2.619	-0.365	-0.469
H15	1.651	-1.834	-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		1.7601	1.7556	1.0894	2.4425	2.5133	2.1659	3.7400	3.5080	3.8428	5.1471	4.3144	4.1155	5.5945	4.7747	4.8933	4.6685
H2	1.7601		1.7608	1.0905	2.5304	3.0657	2.1688	2.5579	2.8088	3.0354	4.2728	4.0637	3.4380	4.8817	4.3475	4.7592	4.1865
H3	1.7556	1.7608		1.0885	3.0623	2.4987	2.1801	3.2034	2.8988	2.3007	3.8730	3.0950	2.8617	5.0373	4.7944	4.5375	4.3114
C4	1.0894	1.0905	1.0885		2.1429	2.1535	1.5250	2.7683	2.5740	2.8202	4.1077	3.4630	3.1094	4.7284	4.1547	4.2368	3.8990
H5	2.4425	2.5304	3.0623	2.1429		1.7468	1.0922	2.4773	2.1429	3.8303	4.2907	3.7577	3.4673	3.6717	2.4417	3.0207	2.6632
H6	2.5133	3.0657	2.4987	2.1535	1.7468		1.0935	3.0369	2.1488	3.1760	3.7629	2.5783	2.7767	3.7626	3.1017	2.5786	2.7569
C7	2.1659	2.1688	2.1801	1.5250	1.0922	1.0935		2.1344	1.5306	2.8292	3.4867	2.7884	2.5405	3.4681	2.7463	2.7802	2.5100
H8	3.7400	2.5579	3.2034	2.7683	2.4773	3.0369	2.1344		1.0944	2.4767	2.4960	3.0509	2.1356	2.4834	2.4834	3.0510	2.1346
C9	3.5080	2.8088	2.8988	2.5740	2.1429	2.1488	1.5306	1.0944		2.1834	2.1681	2.1664	1.5268	2.1736	2.1743	2.1672	1.5266
H10	3.8428	3.0354	2.3007	2.8202	3.8303	3.1760	2.8292	2.4767	2.1834		1.7572	1.7627	1.0883	3.7347	4.3216	3.7959	3.4685
H11	5.1471	4.2728	3.8730	4.1077	4.2907	3.7629	3.4867	2.4960	2.1681	1.7572		1.7616	1.0899	2.5019	3.7234	3.0714	2.7166
H12	4.3144	4.0637	3.0950	3.4630	3.7577	2.5783	2.7884	3.0509	2.1664	1.7627	1.7616		1.0915	3.1403	3.7964	2.6166	2.7932
C13	4.1155	3.4380	2.8617	3.1094	3.4673	2.7767	2.5405	2.1356	1.5268	1.0883	1.0899	1.0915		2.7455	3.4652	2.7745	2.5069
H14	5.5945	4.8817	5.0373	4.7284	3.6717	3.7626	3.4681	2.4834	2.1736	3.7347	2.5019	3.1403	2.7455		1.7625	1.7616	1.0899
H15	4.7747	4.3475	4.7944	4.1547	2.4417	3.1017	2.7463	2.4834	2.1743	4.3216	3.7234	3.7964	3.4652	1.7625		1.7623	1.0899
H16	4.8933	4.7592	4.5375	4.2368	3.0207	2.5786	2.7802	3.0510	2.1672	3.7959	3.0714	2.6166	2.7745	1.7616	1.7623		1.0912
C17	4.6685	4.1865	4.3114	3.8990	2.6632	2.7569	2.5100	2.1346	1.5266	3.4685	2.7166	2.7932	2.5069	1.0899	1.0899	1.0912

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	107.692	H1	C4	H3	107.440
H1	C4	C7	110.784	H2	C4	H3	107.816
H2	C4	C7	110.943	H3	C4	C7	111.981
C4	C7	H5	108.804	C4	C7	H6	109.555
C4	C7	C9	114.788	H5	C7	H6	106.113
H5	C7	C9	108.423	H6	C7	C9	108.801
C7	C9	H8	107.638	C7	C9	C13	112.387
C7	C9	C17	110.372	H8	C9	C13	107.981
H8	C9	C17	107.919	C9	C13	H10	112.124
C9	C13	H11	110.793	C9	C13	H12	110.566
C9	C17	H14	111.258	C9	C17	H15	111.308
C9	C17	H16	110.664	H10	C13	H11	107.550
H10	C13	H12	107.921	H11	C13	H12	107.714
C13	C9	C17	110.374	H14	C17	H15	107.916
H14	C17	H16	107.740	H15	C17	H16	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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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All results from a given calculation for C5H12 (Butane, 2-methyl-)

using model chemistry: CID/6-31G*

States and conformations

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