CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-237.069169
Energy at 298.15K
Nuclear repulsion energy	254.096639

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 mPW1PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.825	-0.216	0.144
H2	3.660	0.407	-0.184
H3	2.887	-0.304	1.232
H4	2.977	-1.216	-0.273
C5	-1.436	1.370	0.192
H6	-0.733	2.139	-0.134
H7	-2.429	1.671	-0.151
H8	-1.452	1.378	1.287
C9	1.486	0.366	-0.289
H10	1.391	1.382	0.109
H11	1.466	0.466	-1.380
C12	0.302	-0.483	0.160
H13	0.286	-0.534	1.257
C14	-1.068	-0.014	-0.336
H15	-1.024	0.043	-1.432
C16	-2.145	-1.029	0.036
H17	-1.917	-2.021	-0.364
H18	-2.234	-1.125	1.122
H19	-3.124	-0.733	-0.349
H20	0.461	-1.514	-0.182

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		1.0925	1.0936	1.0936	4.5468	4.2760	5.5904	4.7050	1.5225	2.1468	2.1530	2.5367	2.7906	3.9275	4.1666	5.0366	5.0984	5.2322	5.9916	2.7155
H2	1.0925		1.7628	1.7630	5.1998	4.7225	6.2190	5.4069	2.1768	2.4862	2.5001	3.4908	3.7878	4.7493	4.8608	5.9838	6.0848	6.2285	6.8813	3.7308
H3	1.0936	1.7628		1.7620	4.7508	4.5760	5.8372	4.6533	2.1732	2.5176	3.0719	2.8039	2.6113	4.2641	4.7443	5.2223	5.3448	5.1874	6.2301	3.0569
H4	1.0936	1.7630	1.7620		5.1362	5.0042	6.1301	5.3644	2.1740	3.0671	2.5179	2.8072	3.1702	4.2207	4.3515	5.1346	4.9603	5.3957	6.1209	2.5349
C5	4.5468	5.1998	4.7508	5.1362		1.0918	1.0931	1.0950	3.1269	2.8287	3.4221	2.5411	2.7793	1.5262	2.1375	2.5067	3.4695	2.7800	2.7510	3.4722
H6	4.2760	4.7225	4.5760	5.0042	1.0918		1.7593	1.7653	2.8447	2.2687	3.0310	2.8347	3.1814	2.1881	2.4822	3.4727	4.3308	3.8063	3.7436	3.8433
H7	5.5904	6.2190	5.8372	6.1301	1.0931	1.7593		1.7636	4.1292	3.8403	4.2583	3.4926	3.7706	2.1738	2.5032	2.7218	3.7333	3.0789	2.5109	4.3010
H8	4.7050	5.4069	4.6533	5.3644	1.0950	1.7653	1.7636		3.4838	3.0775	4.0569	2.7948	2.5837	2.1719	3.0591	2.8001	3.8070	2.6277	3.1515	3.7656
C9	1.5225	2.1768	2.1732	2.1740	3.1269	2.8447	4.1292	3.4838		1.0946	1.0966	1.5246	2.1542	2.5828	2.7768	3.9032	4.1569	4.2491	4.7399	2.1434
H10	2.1468	2.4862	2.5176	3.0671	2.8287	2.2687	3.8403	3.0775	1.0946		1.7498	2.1603	2.4922	2.8626	3.1621	4.2804	4.7688	4.5228	5.0074	3.0547
H11	2.1530	2.5001	3.0719	2.5179	3.4221	3.0310	4.2583	4.0569	1.0966	1.7498		2.1512	3.0577	2.7826	2.5257	4.1565	4.3192	4.7419	4.8549	2.5225
C12	2.5367	3.4908	2.8039	2.8072	2.5411	2.8347	3.4926	2.7948	1.5246	2.1603	2.1512		1.0985	1.5309	2.1375	2.5101	2.7497	2.7877	3.4729	1.0972
H13	2.7906	3.7878	2.6113	3.1702	2.7793	3.1814	3.7706	2.5837	2.1542	2.4922	3.0577	1.0985		2.1542	3.0461	2.7647	3.1126	2.5917	3.7744	1.7497
C14	3.9275	4.7493	4.2641	4.2207	1.5262	2.1881	2.1738	2.1719	2.5828	2.8626	2.7826	1.5309	2.1542		1.0988	1.5257	2.1789	2.1726	2.1783	2.1477
H15	4.1666	4.8608	4.7443	4.3515	2.1375	2.4822	2.5032	3.0591	2.7768	3.1621	2.5257	2.1375	3.0461	1.0988		2.1356	2.4891	3.0586	2.4875	2.4882
C16	5.0366	5.9838	5.2223	5.1346	2.5067	3.4727	2.7218	2.8001	3.9032	4.2804	4.1565	2.5101	2.7647	1.5257	2.1356		1.0932	1.0946	1.0931	2.6598
H17	5.0984	6.0848	5.3448	4.9603	3.4695	4.3308	3.7333	3.8070	4.1569	4.7688	4.3192	2.7497	3.1126	2.1789	2.4891	1.0932		1.7645	1.7650	2.4383
H18	5.2322	6.2285	5.1874	5.3957	2.7800	3.8063	3.0789	2.6277	4.2491	4.5228	4.7419	2.7877	2.5917	2.1726	3.0586	1.0946	1.7645		1.7637	3.0198
H19	5.9916	6.8813	6.2301	6.1209	2.7510	3.7436	2.5109	3.1515	4.7399	5.0074	4.8549	3.4729	3.7744	2.1783	2.4875	1.0931	1.7650	1.7637		3.6733
H20	2.7155	3.7308	3.0569	2.5349	3.4722	3.8433	4.3010	3.7656	2.1434	3.0547	2.5225	1.0972	1.7497	2.1477	2.4882	2.6598	2.4383	3.0198	3.6733

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	109.137	C1	C9	H11	109.502
C1	C9	C12	112.715	H2	C1	H3	107.492
H2	C1	H4	107.510	H2	C1	C9	111.643
H3	C1	H4	107.336	H3	C1	C9	111.288
H4	C1	C9	111.352	C5	C14	C12	112.448
C5	C14	H15	107.929	C5	C14	C16	110.443
H6	C5	H7	107.268	H6	C5	H8	107.659
H6	C5	C14	112.339	H7	C5	H8	107.409
H7	C5	C14	111.103	H8	C5	C14	110.837
C9	C12	H13	109.344	C9	C12	C14	115.409
C9	C12	H20	108.581	H10	C9	H11	105.987
H10	C9	C12	110.054	H11	C9	C12	109.223
C12	C14	H15	107.613	C12	C14	C16	110.411
H13	C12	C14	108.910	H13	C12	H20	105.667
C14	C12	H20	108.485	C14	C16	H17	111.543
C14	C16	H18	110.953	C14	C16	H19	111.502
H15	C14	C16	107.815	H17	C16	H18	107.515
H17	C16	H19	107.671	H18	C16	H19	107.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.651
2	H	0.222
3	H	0.218
4	H	0.218
5	C	-0.646
6	H	0.228
7	H	0.222
8	H	0.215
9	C	-0.441
10	H	0.222
11	H	0.214
12	C	-0.413
13	H	0.210
14	C	-0.260
15	H	0.210
16	C	-0.641
17	H	0.221
18	H	0.216
19	H	0.221
20	H	0.215

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.019	0.041	-0.113	0.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.565	0.083	0.070
y	0.083	-42.190	0.219
z	0.070	0.219	-41.468

Traceless
	x	y	z
x	-0.736	0.083	0.070
y	0.083	-0.174	0.219
z	0.070	0.219	0.910

Polar
3z²-r²	1.820
x²-y²	-0.375
xy	0.083
xz	0.070
yz	0.219

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	251.562
(<r²>)^1/2	15.861

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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