CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-197.097821
Energy at 298.15K
HF Energy	-196.351325
Nuclear repulsion energy	192.939896

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.24581	0.11278	0.08615

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.919	-0.619	0.280
H2	-2.186	0.025	-1.189
H3	-2.171	0.972	0.300
C4	-2.081	-0.036	-0.104
H5	-0.760	-1.728	-0.043
H6	-0.641	-0.688	1.364
C7	-0.750	-0.681	0.274
H8	0.354	-0.007	-1.426
C9	0.480	-0.004	-0.336
H10	-0.218	2.062	-0.187
H11	1.532	1.892	-0.294
H12	0.699	1.493	1.211
C13	0.627	1.446	0.122
H14	2.624	-0.348	-0.468
H15	1.665	-1.828	-0.347
H16	1.907	-0.811	1.078
C17	1.744	-0.795	-0.002

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7633	1.7587	1.0904	2.4485	2.5237	2.1691	3.7412	3.5087	3.8339	5.1423	4.2917	4.1062	5.5992	4.7814	4.8949	4.6741
H2	1.7633		1.7646	1.0917	2.5340	3.0683	2.1676	2.5517	2.7997	3.0043	4.2558	4.0303	3.4132	4.8780	4.3555	4.7530	4.1860
H3	1.7587	1.7646		1.0895	3.0661	2.4963	2.1796	3.2112	2.8955	2.2882	3.8609	3.0560	2.8427	5.0318	4.7926	4.5183	4.3054
C4	1.0904	1.0917	1.0895		2.1483	2.1579	1.5266	2.7714	2.5724	2.8067	4.0998	3.4350	3.0953	4.7295	4.1598	4.2315	3.9009
H5	2.4485	2.5340	3.0661	2.1483		1.7536	1.0942	2.4729	2.1440	3.8311	4.2920	3.7520	3.4680	3.6785	2.4454	3.0344	2.6717
H6	2.5237	3.0683	2.4963	2.1579	1.7536		1.0958	3.0393	2.1482	3.1854	3.7586	2.5645	2.7760	3.7585	3.0887	2.5666	2.7501
C7	2.1691	2.1676	2.1796	1.5266	1.0942	1.0958		2.1361	1.5313	2.8315	3.4859	2.7761	2.5386	3.4706	2.7448	2.7795	2.5118
H8	3.7412	2.5517	3.2112	2.7714	2.4729	3.0393	2.1361		1.0971	2.4783	2.5052	3.0536	2.1405	2.4870	2.4893	3.0539	2.1394
C9	3.5087	2.7997	2.8955	2.5724	2.1440	2.1482	1.5313	1.0971		2.1854	2.1685	2.1639	1.5277	2.1750	2.1749	2.1649	1.5276
H10	3.8339	3.0043	2.2882	2.8067	3.8311	3.1854	2.8315	2.4783	2.1854		1.7613	1.7667	1.0896	3.7368	4.3242	3.7910	3.4705
H11	5.1423	4.2558	3.8609	4.0998	4.2920	3.7586	3.4859	2.5052	2.1685	1.7613		1.7657	1.0912	2.4988	3.7229	3.0549	2.7117
H12	4.2917	4.0303	3.0560	3.4350	3.7520	2.5645	2.7761	3.0536	2.1639	1.7667	1.7657		1.0932	3.1485	3.7931	2.6052	2.7929
C13	4.1062	3.4132	2.8427	3.0953	3.4680	2.7760	2.5386	2.1405	1.5277	1.0896	1.0912	1.0932		2.7491	3.4667	2.7662	2.5077
H14	5.5992	4.8780	5.0318	4.7295	3.6785	3.7585	3.4706	2.4870	2.1750	3.7368	2.4988	3.1485	2.7491		1.7671	1.7653	1.0912
H15	4.7814	4.3555	4.7926	4.1598	2.4454	3.0887	2.7448	2.4893	2.1749	4.3242	3.7229	3.7931	3.4667	1.7671		1.7666	1.0912
H16	4.8949	4.7530	4.5183	4.2315	3.0344	2.5666	2.7795	3.0539	2.1649	3.7910	3.0549	2.6052	2.7662	1.7653	1.7666		1.0927
C17	4.6741	4.1860	4.3054	3.9009	2.6717	2.7501	2.5118	2.1394	1.5276	3.4705	2.7117	2.7929	2.5077	1.0912	1.0912	1.0927

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	107.815	H1	C4	H3	107.565
H1	C4	C7	110.864	H2	C4	H3	108.002
H2	C4	C7	110.669	H3	C4	C7	111.766
C4	C7	H5	109.000	C4	C7	H6	109.657
C4	C7	C9	114.541	H5	C7	H6	106.398
H5	C7	C9	108.348	H6	C7	C9	108.580
C7	C9	H8	107.570	C7	C9	C13	112.175
C7	C9	C17	110.402	H8	C9	C13	108.147
H8	C9	C17	108.072	C9	C13	H10	112.142
C9	C13	H11	110.690	C9	C13	H12	110.204
C9	C17	H14	111.213	C9	C17	H15	111.207
C9	C17	H16	110.316	H10	C13	H11	107.725
H10	C13	H12	108.062	H11	C13	H12	107.868
C13	C9	C17	110.324	H14	C17	H15	108.131
H14	C17	H16	107.862	H15	C17	H16	107.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+G**

States and conformations

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

using model chemistry: MP2/6-31+G**

States and conformations

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