CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-237.043796
Energy at 298.15K
Nuclear repulsion energy	253.817296

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 mPW1PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.829	-0.214	0.147
H2	3.663	0.407	-0.188
H3	2.886	-0.286	1.238
H4	2.980	-1.220	-0.255
C5	-1.438	1.372	0.194
H6	-0.727	2.138	-0.124
H7	-2.427	1.676	-0.160
H8	-1.464	1.374	1.289
C9	1.488	0.362	-0.296
H10	1.391	1.383	0.089
H11	1.470	0.446	-1.390
C12	0.303	-0.484	0.162
H13	0.288	-0.526	1.260
C14	-1.069	-0.013	-0.335
H15	-1.023	0.044	-1.432
C16	-2.148	-1.030	0.035
H17	-1.919	-2.021	-0.368
H18	-2.235	-1.126	1.123
H19	-3.128	-0.730	-0.349
H20	0.460	-1.517	-0.176

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		1.0932	1.0943	1.0944	4.5522	4.2718	5.5940	4.7173	1.5245	2.1494	2.1551	2.5403	2.7906	3.9328	4.1711	5.0446	5.1062	5.2370	5.9990	2.7228
H2	1.0932		1.7656	1.7659	5.2061	4.7199	6.2219	5.4231	2.1781	2.4887	2.5013	3.4943	3.7893	4.7537	4.8625	5.9909	6.0904	6.2341	6.8873	3.7369
H3	1.0943	1.7656		1.7641	4.7474	4.5591	5.8342	4.6565	2.1739	2.5180	3.0735	2.8059	2.6091	4.2655	4.7457	5.2295	5.3557	5.1913	6.2355	3.0664
H4	1.0944	1.7659	1.7641		5.1421	5.0038	6.1350	5.3728	2.1746	3.0690	2.5185	2.8078	3.1658	4.2261	4.3600	5.1400	4.9656	5.3951	6.1279	2.5389
C5	4.5522	5.2061	4.7474	5.1421		1.0927	1.0938	1.0957	3.1346	2.8310	3.4386	2.5449	2.7787	1.5284	2.1397	2.5100	3.4728	2.7823	2.7510	3.4764
H6	4.2718	4.7199	4.5591	5.0038	1.0927		1.7628	1.7677	2.8450	2.2586	3.0486	2.8316	3.1695	2.1892	2.4867	3.4763	4.3337	3.8063	3.7471	3.8434
H7	5.5940	6.2219	5.8342	6.1350	1.0938	1.7628		1.7662	4.1329	3.8378	4.2682	3.4961	3.7738	2.1748	2.5003	2.7273	3.7374	3.0879	2.5127	4.3047
H8	4.7173	5.4231	4.6565	5.3728	1.0957	1.7677	1.7662		3.5008	3.0972	4.0803	2.8011	2.5853	2.1725	3.0606	2.7966	3.8052	2.6220	3.1429	3.7691
C9	1.5245	2.1781	2.1739	2.1746	3.1346	2.8450	4.1329	3.5008		1.0955	1.0973	1.5266	2.1562	2.5855	2.7748	3.9080	4.1587	4.2536	4.7436	2.1451
H10	2.1494	2.4887	2.5180	3.0690	2.8310	2.2586	3.8378	3.0972	1.0955		1.7522	2.1620	2.4963	2.8605	3.1515	4.2838	4.7698	4.5293	5.0072	3.0570
H11	2.1551	2.5013	3.0735	2.5185	3.4386	3.0486	4.2682	4.0803	1.0973	1.7522		2.1528	3.0599	2.7880	2.5259	4.1595	4.3149	4.7450	4.8584	2.5193
C12	2.5403	3.4943	2.8059	2.8078	2.5449	2.8316	3.4961	2.8011	1.5266	2.1620	2.1528		1.0992	1.5330	2.1392	2.5142	2.7531	2.7889	3.4767	1.0979
H13	2.7906	3.7893	2.6091	3.1658	2.7787	3.1695	3.7738	2.5853	2.1562	2.4963	3.0599	1.0992		2.1563	3.0482	2.7732	3.1236	2.5976	3.7812	1.7528
C14	3.9328	4.7537	4.2655	4.2261	1.5284	2.1892	2.1748	2.1725	2.5855	2.8605	2.7880	1.5330	2.1563		1.0994	1.5278	2.1801	2.1732	2.1793	2.1502
H15	4.1711	4.8625	4.7457	4.3600	2.1397	2.4867	2.5003	3.0606	2.7748	3.1515	2.5259	2.1392	3.0482	1.0994		2.1383	2.4901	3.0604	2.4900	2.4928
C16	5.0446	5.9909	5.2295	5.1400	2.5100	3.4763	2.7273	2.7966	3.9080	4.2838	4.1595	2.5142	2.7732	1.5278	2.1383		1.0939	1.0954	1.0938	2.6615
H17	5.1062	6.0904	5.3557	4.9656	3.4728	4.3337	3.7374	3.8052	4.1587	4.7698	4.3149	2.7531	3.1236	2.1801	2.4901	1.0939		1.7669	1.7682	2.4394
H18	5.2370	6.2341	5.1913	5.3951	2.7823	3.8063	3.0879	2.6220	4.2536	4.5293	4.7450	2.7889	2.5976	2.1732	3.0604	1.0954	1.7669		1.7661	3.0170
H19	5.9990	6.8873	6.2355	6.1279	2.7510	3.7471	2.5127	3.1429	4.7436	5.0072	4.8584	3.4767	3.7812	2.1793	2.4900	1.0938	1.7682	1.7661		3.6766
H20	2.7228	3.7369	3.0664	2.5389	3.4764	3.8434	4.3047	3.7691	2.1451	3.0570	2.5193	1.0979	1.7528	2.1502	2.4928	2.6615	2.4394	3.0170	3.6766

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	109.148	C1	C9	H11	109.494
C1	C9	C12	112.734	H2	C1	H3	107.635
H2	C1	H4	107.660	H2	C1	C9	111.566
H3	C1	H4	107.419	H3	C1	C9	111.157
H4	C1	C9	111.206	C5	C14	C12	112.462
C5	C14	H15	107.913	C5	C14	C16	110.428
H6	C5	H7	107.456	H6	C5	H8	107.757
H6	C5	C14	112.217	H7	C5	H8	107.543
H7	C5	C14	110.981	H8	C5	C14	110.689
C9	C12	H13	109.324	C9	C12	C14	115.350
C9	C12	H20	108.535	H10	C9	H11	106.087
H10	C9	C12	109.994	H11	C9	C12	109.166
C12	C14	H15	107.564	C12	C14	C16	110.453
H13	C12	C14	108.888	H13	C12	H20	105.829
C14	C12	H20	108.491	C14	C16	H17	111.445
C14	C16	H18	110.800	C14	C16	H19	111.385
H15	C14	C16	107.838	H17	C16	H18	107.619
H17	C16	H19	107.851	H18	C16	H19	107.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.396
2	H	0.128
3	H	0.129
4	H	0.129
5	C	-0.382
6	H	0.129
7	H	0.126
8	H	0.125
9	C	-0.246
10	H	0.126
11	H	0.122
12	C	-0.211
13	H	0.115
14	C	-0.121
15	H	0.119
16	C	-0.383
17	H	0.126
18	H	0.125
19	H	0.125
20	H	0.116

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

	x	y	z	Total
	0.013	0.027	-0.070	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.577	0.037	0.041
y	0.037	-41.312	0.142
z	0.041	0.142	-40.794

Traceless
	x	y	z
x	-0.524	0.037	0.041
y	0.037	-0.127	0.142
z	0.041	0.142	0.651

Polar
3z²-r²	1.302
x²-y²	-0.265
xy	0.037
xz	0.041
yz	0.142

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>	251.546
(<r²>)^1/2	15.860

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

using model chemistry: mPW1PW91/6-31G**

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 C6H14 (Pentane, 2-methyl-)

using model chemistry: mPW1PW91/6-31G**

States and conformations

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