CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

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

	hartrees
Energy at 0K	-236.280130
Energy at 298.15K
HF Energy	-235.386922
Nuclear repulsion energy	257.042986

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
0.22191	0.06205	0.05343

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.178	0.000
C2	-1.244	0.882	0.000
H3	0.898	0.945	0.000
C4	0.304	-0.680	1.256
C5	0.304	-0.680	-1.256
C6	0.304	0.100	2.568
C7	0.304	0.100	-2.568
H8	-2.051	0.143	0.000
H9	-1.369	1.516	0.878
H10	-1.369	1.516	-0.878
H11	-0.481	-1.444	1.282
H12	-0.481	-1.444	-1.282
H13	1.253	-1.215	1.163
H14	1.253	-1.215	-1.163
H15	0.545	-0.553	3.407
H16	0.545	-0.553	-3.407
H17	1.048	0.899	2.542
H18	-0.666	0.552	2.773
H19	1.048	0.899	-2.542
H20	-0.666	0.552	-2.773

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5281	1.0988	1.5327	1.5327	2.5764	2.5764	2.1626	2.1798	2.1798	2.1506	2.1506	2.1440	2.1440	3.5112	3.5112	2.8027	2.9043	2.8027	2.9043
C2	1.5281		2.1435	2.5324	2.5324	3.0988	3.0988	1.0936	1.0895	1.0895	2.7632	2.7632	3.4627	3.4627	4.1073	4.1073	3.4228	2.8518	3.4228	2.8518
H3	1.0988	2.1435		2.1381	2.1381	2.7681	2.7681	3.0559	2.4967	2.4967	3.0422	3.0422	2.4794	2.4794	3.7385	3.7385	2.5464	3.2081	2.5464	3.2081
C4	1.5327	2.5324	2.1381		2.5111	1.5270	3.9025	2.7922	2.7858	3.4882	1.0958	2.7636	1.0942	2.6529	2.1684	4.6702	2.1678	2.1819	4.1789	4.3229
C5	1.5327	2.5324	2.1381	2.5111		3.9025	1.5270	2.7922	3.4882	2.7858	2.7636	1.0958	2.6529	1.0942	4.6702	2.1684	4.1789	4.3229	2.1678	2.1819
C6	2.5764	3.0988	2.7681	1.5270	3.9025		5.1362	3.4842	2.7672	4.0831	2.1579	4.2216	2.1465	4.0686	1.0905	6.0153	1.0917	1.0893	5.2249	5.4472
C7	2.5764	3.0988	2.7681	3.9025	1.5270	5.1362		3.4842	4.0831	2.7672	4.2216	2.1579	4.0686	2.1465	6.0153	1.0905	5.2249	5.4472	1.0917	1.0893
H8	2.1626	1.0936	3.0559	2.7922	2.7922	3.4842	3.4842		1.7662	1.7662	2.5736	2.5736	3.7569	3.7569	4.3393	4.3393	4.0782	3.1261	4.0782	3.1261
H9	2.1798	1.0895	2.4967	2.7858	3.4882	2.7672	4.0831	1.7662		1.7551	3.1162	3.7695	3.7967	4.3008	3.7870	5.1283	2.9984	2.2395	4.2322	3.8404
H10	2.1798	1.0895	2.4967	3.4882	2.7858	4.0831	2.7672	1.7662	1.7551		3.7695	3.1162	4.3008	3.7967	5.1283	3.7870	4.2322	3.8404	2.9984	2.2395
H11	2.1506	2.7632	3.0422	1.0958	2.7636	2.1579	4.2216	2.5736	3.1162	3.7695		2.5633	1.7539	3.0064	2.5226	4.8814	3.0683	2.4983	4.7375	4.5230
H12	2.1506	2.7632	3.0422	2.7636	1.0958	4.2216	2.1579	2.5736	3.7695	3.1162	2.5633		3.0064	1.7539	4.8814	2.5226	4.7375	4.5230	3.0683	2.4983
H13	2.1440	3.4627	2.4794	1.0942	2.6529	2.1465	4.0686	3.7569	3.7967	4.3008	1.7539	3.0064		2.3259	2.4442	4.6713	2.5320	3.0660	4.2701	4.7222
H14	2.1440	3.4627	2.4794	2.6529	1.0942	4.0686	2.1465	3.7569	4.3008	3.7967	3.0064	1.7539	2.3259		4.6713	2.4442	4.2701	4.7222	2.5320	3.0660
H15	3.5112	4.1073	3.7385	2.1684	4.6702	1.0905	6.0153	4.3393	3.7870	5.1283	2.5226	4.8814	2.4442	4.6713		6.8134	1.7634	1.7582	6.1435	6.3936
H16	3.5112	4.1073	3.7385	4.6702	2.1684	6.0153	1.0905	4.3393	5.1283	3.7870	4.8814	2.5226	4.6713	2.4442	6.8134		6.1435	6.3936	1.7634	1.7582
H17	2.8027	3.4228	2.5464	2.1678	4.1789	1.0917	5.2249	4.0782	2.9984	4.2322	3.0683	4.7375	2.5320	4.2701	1.7634	6.1435		1.7644	5.0830	5.5950
H18	2.9043	2.8518	3.2081	2.1819	4.3229	1.0893	5.4472	3.1261	2.2395	3.8404	2.4983	4.5230	3.0660	4.7222	1.7582	6.3936	1.7644		5.5950	5.5460
H19	2.8027	3.4228	2.5464	4.1789	2.1678	5.2249	1.0917	4.0782	4.2322	2.9984	4.7375	3.0683	4.2701	2.5320	6.1435	1.7634	5.0830	5.5950		1.7644
H20	2.9043	2.8518	3.2081	4.3229	2.1819	5.4472	1.0893	3.1261	3.8404	2.2395	4.5230	2.4983	4.7222	3.0660	6.3936	1.7582	5.5950	5.5460	1.7644

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.049	C1	C2	H9	111.663
C1	C2	H10	111.663	C1	C4	C6	114.714
C1	C4	H11	108.667	C1	C4	H13	108.251
C1	C5	C7	114.714	C1	C5	H12	108.667
C1	C5	H14	108.251	C2	C1	H3	108.256
C2	C1	C4	111.655	C2	C1	C5	111.655
H3	C1	C4	107.539	H3	C1	C5	107.539
C4	C1	C5	110.006	C4	C6	H15	110.768
C4	C6	H17	110.652	C4	C6	H18	111.926
C5	C7	H16	110.768	C5	C7	H19	110.652
C5	C7	H20	111.926	C6	C4	H11	109.624
C6	C4	H13	108.831	C7	C5	H12	109.624
C7	C5	H14	108.831	H8	C2	H9	108.001
H8	C2	H10	108.001	H9	C2	H10	107.303
H11	C4	H13	106.427	H12	C5	H14	106.427
H15	C6	H17	107.815	H15	C6	H18	107.522
H16	C7	H19	107.815	H16	C7	H20	107.522
H17	C6	H18	107.994	H19	C7	H20	107.994

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Pentane, 3-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, 3-methyl-)

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

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)