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	-236.281290
Energy at 298.15K
HF Energy	-235.389029
Nuclear repulsion energy	254.302472

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
0.22260	0.05746	0.04932

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)
C1	2.817	-0.219	0.149
H2	3.650	0.405	-0.178
H3	2.865	-0.300	1.236
H4	2.961	-1.217	-0.267
C5	-1.418	1.370	0.195
H6	-0.704	2.127	-0.129
H7	-2.408	1.675	-0.149
H8	-1.430	1.361	1.288
C9	1.480	0.365	-0.292
H10	1.380	1.377	0.109
H11	1.462	0.457	-1.383
C12	0.300	-0.491	0.154
H13	0.281	-0.538	1.250
C14	-1.066	-0.014	-0.342
H15	-1.024	0.042	-1.436
C16	-2.148	-1.020	0.041
H17	-1.929	-2.008	-0.366
H18	-2.217	-1.110	1.128
H19	-3.125	-0.707	-0.331
H20	0.458	-1.516	-0.198

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.0903	1.0911	1.0910	4.5236	4.2404	5.5653	4.6727	1.5243	2.1474	2.1535	2.5321	2.7829	3.9193	4.1634	5.0307	5.0984	5.2056	5.9815	2.7142
H2	1.0903		1.7640	1.7643	5.1723	4.6826	6.1890	5.3730	2.1731	2.4854	2.4979	3.4835	3.7781	4.7371	4.8536	5.9744	6.0812	6.1985	6.8670	3.7248
H3	1.0911	1.7640		1.7628	4.7136	4.5271	5.7983	4.6057	2.1669	2.5073	3.0654	2.7906	2.5946	4.2453	4.7308	5.2036	5.3353	5.1474	6.2050	3.0539
H4	1.0910	1.7643	1.7628		5.1072	4.9638	6.0994	5.3244	2.1677	3.0607	2.5087	2.7906	3.1530	4.2036	4.3399	5.1225	4.9548	5.3639	6.1078	2.5213
C5	4.5236	5.1723	4.7136	5.1072		1.0897	1.0912	1.0930	3.1056	2.7996	3.4083	2.5328	2.7647	1.5257	2.1395	2.5034	3.4620	2.7679	2.7393	3.4649
H6	4.2404	4.6826	4.5271	4.9638	1.0897		1.7622	1.7664	2.8110	2.2282	3.0092	2.8183	3.1589	2.1822	2.4814	3.4665	4.3192	3.7881	3.7326	3.8251
H7	5.5653	6.1890	5.7983	6.0994	1.0912	1.7622		1.7659	4.1047	3.8082	4.2401	3.4805	3.7536	2.1660	2.4973	2.7142	3.7206	3.0705	2.4946	4.2898
H8	4.6727	5.3730	4.6057	5.3244	1.0930	1.7664	1.7659		3.4579	3.0478	4.0390	2.7765	2.5574	2.1631	3.0534	2.7817	3.7861	2.5987	3.1258	3.7490
C9	1.5243	2.1731	2.1669	2.1677	3.1056	2.8110	4.1047	3.4579		1.0923	1.0944	1.5248	2.1520	2.5746	2.7718	3.8979	4.1546	4.2265	4.7283	2.1430
H10	2.1474	2.4854	2.5073	3.0607	2.7996	2.2282	3.8082	3.0478	1.0923		1.7542	2.1580	2.4853	2.8498	3.1538	4.2657	4.7573	4.4905	4.9831	3.0515
H11	2.1535	2.4979	3.0654	2.5087	3.4083	3.0092	4.2401	4.0390	1.0944	1.7542		2.1469	3.0518	2.7742	2.5207	4.1521	4.3135	4.7216	4.8475	2.5101
C12	2.5321	3.4835	2.7906	2.7906	2.5328	2.8183	3.4805	2.7765	1.5248	2.1580	2.1469		1.0971	1.5290	2.1366	2.5070	2.7459	2.7689	3.4657	1.0957
H13	2.7829	3.7781	2.5946	3.1530	2.7647	3.1589	3.7536	2.5574	2.1520	2.4853	3.0518	1.0971		2.1501	3.0424	2.7561	3.1076	2.5661	3.7594	1.7563
C14	3.9193	4.7371	4.2453	4.2036	1.5257	2.1822	2.1660	2.1631	2.5746	2.8498	2.7742	1.5290	2.1501		1.0969	1.5259	2.1726	2.1646	2.1723	2.1449
H15	4.1634	4.8536	4.7308	4.3399	2.1395	2.4814	2.4973	3.0534	2.7718	3.1538	2.5207	2.1366	3.0424	1.0969		2.1388	2.4837	3.0540	2.4892	2.4818
C16	5.0307	5.9744	5.2036	5.1225	2.5034	3.4665	2.7142	2.7817	3.8979	4.2657	4.1521	2.5070	2.7561	1.5259	2.1388		1.0911	1.0926	1.0912	2.6644
H17	5.0984	6.0812	5.3353	4.9548	3.4620	4.3192	3.7206	3.7861	4.1546	4.7573	4.3135	2.7459	3.1076	2.1726	2.4837	1.0911		1.7664	1.7675	2.4436
H18	5.2056	6.1985	5.1474	5.3639	2.7679	3.7881	3.0705	2.5987	4.2265	4.4905	4.7216	2.7689	2.5661	2.1646	3.0540	1.0926	1.7664		1.7654	3.0138
H19	5.9815	6.8670	6.2050	6.1078	2.7393	3.7326	2.4946	3.1258	4.7283	4.9831	4.8475	3.4657	3.7594	2.1723	2.4892	1.0912	1.7675	1.7654		3.6762
H20	2.7142	3.7248	3.0539	2.5213	3.4649	3.8251	4.2898	3.7490	2.1430	3.0515	2.5101	1.0957	1.7563	2.1449	2.4818	2.6644	2.4436	3.0138	3.6762

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.192	C1	C9	H11	109.546
C1	C9	C12	112.285	H2	C1	H3	107.933
H2	C1	H4	107.964	H2	C1	C9	111.346
H3	C1	H4	107.776	H3	C1	C9	110.809
H4	C1	C9	110.870	C5	C14	C12	112.024
C5	C14	H15	108.220	C5	C14	C16	110.242
H6	C5	H7	107.801	H6	C5	H8	108.049
H6	C5	C14	112.024	H7	C5	H8	107.899
H7	C5	C14	110.634	H8	C5	C14	110.291
C9	C12	H13	109.235	C9	C12	C14	114.933
C9	C12	H20	108.618	H10	C9	H11	106.679
H10	C9	C12	109.987	H11	C9	C12	108.994
C12	C14	H15	107.772	C12	C14	C16	110.296
H13	C12	C14	108.802	H13	C12	H20	106.438
C14	C12	H20	108.479	C14	C16	H17	111.147
C14	C16	H18	110.419	C14	C16	H19	111.119
H15	C14	C16	108.155	H17	C16	H18	107.975
H17	C16	H19	108.175	H18	C16	H19	107.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

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

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 C6H14 (Pentane, 2-methyl-)

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

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)