CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-237.028595
Energy at 298.15K	-237.043755
Nuclear repulsion energy	251.977000

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3002	47.96
2	A	3113	2994	48.08
3	A	3111	2993	53.38
4	A	3109	2991	107.00
5	A	3106	2988	38.55
6	A	3099	2981	5.34
7	A	3069	2953	36.14
8	A	3039	2924	8.48
9	A	3036	2920	18.48
10	A	3035	2920	49.84
11	A	3030	2915	38.56
12	A	3024	2909	40.93
13	A	3005	2891	24.92
14	A	2996	2883	7.52
15	A	1557	1498	11.99
16	A	1553	1494	5.79
17	A	1549	1490	3.96
18	A	1545	1487	9.74
19	A	1542	1483	0.54
20	A	1540	1482	2.62
21	A	1536	1478	0.74
22	A	1527	1469	0.30
23	A	1464	1409	5.78
24	A	1460	1405	2.36
25	A	1445	1390	6.69
26	A	1415	1362	2.42
27	A	1396	1343	4.89
28	A	1391	1338	1.44
29	A	1354	1303	0.24
30	A	1342	1291	1.02
31	A	1301	1252	1.66
32	A	1235	1188	0.69
33	A	1219	1173	4.58
34	A	1189	1144	3.04
35	A	1103	1061	1.53
36	A	1065	1024	0.20
37	A	1054	1014	0.92
38	A	991	953	0.62
39	A	980	943	2.54
40	A	957	921	2.70
41	A	916	881	0.92
42	A	891	857	1.29
43	A	826	794	0.62
44	A	769	740	3.62
45	A	456	439	0.12
46	A	450	433	0.24
47	A	386	372	0.13
48	A	325	312	0.03
49	A	255	245	0.01
50	A	245	236	0.00
51	A	226	218	0.02
52	A	184	177	0.04
53	A	114	109	0.01
54	A	79	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41863.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 40272.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G

A	B	C
0.21860	0.05611	0.04830

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.854	-0.212	0.152
H2	3.690	0.403	-0.201
H3	2.910	-0.255	1.247
H4	3.003	-1.231	-0.228
C5	-1.453	1.385	0.197
H6	-0.734	2.150	-0.115
H7	-2.442	1.689	-0.168
H8	-1.488	1.382	1.295
C9	1.502	0.358	-0.310
H10	1.403	1.389	0.053
H11	1.484	0.413	-1.408
C12	0.306	-0.485	0.172
H13	0.293	-0.505	1.273
C14	-1.078	-0.013	-0.336
H15	-1.026	0.045	-1.436
C16	-2.167	-1.040	0.033
H17	-1.933	-2.032	-0.374
H18	-2.256	-1.137	1.123
H19	-3.147	-0.737	-0.356
H20	0.460	-1.526	-0.152

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		1.0963	1.0974	1.0974	4.5938	4.3045	5.6357	4.7648	1.5378	2.1631	2.1684	2.5625	2.8105	3.9669	4.2005	5.0903	5.1480	5.2830	6.0449	2.7480
H2	1.0963		1.7720	1.7722	5.2508	4.7574	6.2649	5.4781	2.1905	2.5031	2.5139	3.5180	3.8122	4.7875	4.8881	6.0365	6.1296	6.2831	6.9324	3.7625
H3	1.0974	1.7720		1.7710	4.7780	4.5744	5.8672	4.6936	2.1865	2.5299	3.0873	2.8267	2.6285	4.2974	4.7732	5.2790	5.4072	5.2422	6.2838	3.0946
H4	1.0974	1.7722	1.7710		5.1847	5.0413	6.1787	5.4150	2.1869	3.0830	2.5306	2.8268	3.1818	4.2603	4.3960	5.1805	5.0030	5.4309	6.1710	2.5618
C5	4.5938	5.2508	4.7780	5.1847		1.0954	1.0968	1.0986	3.1695	2.8601	3.4856	2.5674	2.7892	1.5422	2.1546	2.5331	3.4967	2.8039	2.7705	3.5005
H6	4.3045	4.7574	4.5744	5.0413	1.0954		1.7694	1.7737	2.8730	2.2754	3.1004	2.8478	3.1676	2.2014	2.5023	3.5004	4.3578	3.8282	3.7700	3.8656
H7	5.6357	6.2649	5.8672	6.1787	1.0968	1.7694		1.7727	4.1651	3.8631	4.3106	3.5201	3.7908	2.1874	2.5125	2.7500	3.7606	3.1124	2.5331	4.3306
H8	4.7648	5.4781	4.6936	5.4150	1.0986	1.7737	1.7727		3.5451	3.1469	4.1333	2.8229	2.5955	2.1851	3.0754	2.8146	3.8258	2.6394	3.1573	3.7878
C9	1.5378	2.1905	2.1865	2.1869	3.1695	2.8730	4.1651	3.5451		1.0984	1.1004	1.5403	2.1703	2.6067	2.7857	3.9415	4.1849	4.2909	4.7762	2.1587
H10	2.1631	2.5031	2.5299	3.0830	2.8601	2.2754	3.8631	3.1469	1.0984		1.7596	2.1754	2.5117	2.8766	3.1511	4.3188	4.7977	4.5738	5.0391	3.0714
H11	2.1684	2.5139	3.0873	2.5306	3.4856	3.1004	4.3106	4.1333	1.1004	1.7596		2.1661	3.0745	2.8103	2.5380	4.1862	4.3276	4.7754	4.8864	2.5279
C12	2.5625	3.5180	2.8267	2.8268	2.5674	2.8478	3.5201	2.8229	1.5403	2.1754	2.1661		1.1020	1.5477	2.1540	2.5385	2.7754	2.8098	3.5018	1.1009
H13	2.8105	3.8122	2.6285	3.1818	2.7892	3.1676	3.7908	2.5955	2.1703	2.5117	3.0745	1.1020		2.1706	3.0632	2.8071	3.1625	2.6310	3.8136	1.7613
C14	3.9669	4.7875	4.2974	4.2603	1.5422	2.2014	2.1874	2.1851	2.6067	2.8766	2.8103	1.5477	2.1706		1.1026	1.5419	2.1925	2.1864	2.1919	2.1650
H15	4.2005	4.8881	4.7732	4.3960	2.1546	2.5023	2.5125	3.0754	2.7857	3.1511	2.5380	2.1540	3.0632	1.1026		2.1529	2.5022	3.0752	2.5042	2.5149
C16	5.0903	6.0365	5.2790	5.1805	2.5331	3.5004	2.7500	2.8146	3.9415	4.3188	4.1862	2.5385	2.8071	1.5419	2.1529		1.0968	1.0983	1.0967	2.6778
H17	5.1480	6.1296	5.4072	5.0030	3.4967	4.3578	3.7606	3.8258	4.1849	4.7977	4.3276	2.7754	3.1625	2.1925	2.5022	1.0968		1.7735	1.7744	2.4556
H18	5.2830	6.2831	5.2422	5.4309	2.8039	3.8282	3.1124	2.6394	4.2909	4.5738	4.7754	2.8098	2.6310	2.1864	3.0752	1.0983	1.7735		1.7727	3.0253
H19	6.0449	6.9324	6.2838	6.1710	2.7705	3.7700	2.5331	3.1573	4.7762	5.0391	4.8864	3.5018	3.8136	2.1919	2.5042	1.0967	1.7744	1.7727		3.6973
H20	2.7480	3.7625	3.0946	2.5618	3.5005	3.8656	4.3306	3.7878	2.1587	3.0714	2.5279	1.1009	1.7613	2.1650	2.5149	2.6778	2.4556	3.0253	3.6973

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	109.437
C1	C9	C12	112.718	H2	C1	H3	107.758
H2	C1	H4	107.779	H2	C1	C9	111.431
H3	C1	H4	107.584	H3	C1	C9	111.042
H4	C1	C9	111.074	C5	C14	C12	112.383
C5	C14	H15	107.953	C5	C14	C16	110.438
H6	C5	H7	107.633	H6	C5	H8	107.894
H6	C5	C14	112.045	H7	C5	H8	107.703
H7	C5	C14	110.840	H8	C5	C14	110.555
C9	C12	H13	109.324	C9	C12	C14	115.163
C9	C12	H20	108.491	H10	C9	H11	106.310
H10	C9	C12	109.931	H11	C9	C12	109.092
C12	C14	H15	107.541	C12	C14	C16	110.498
H13	C12	C14	108.844	H13	C12	H20	106.170
C14	C12	H20	108.472	C14	C16	H17	111.266
C14	C16	H18	110.694	C14	C16	H19	111.223
H15	C14	C16	107.845	H17	C16	H18	107.791
H17	C16	H19	107.985	H18	C16	H19	107.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.406
2	H	0.129
3	H	0.131
4	H	0.131
5	C	-0.402
6	H	0.133
7	H	0.128
8	H	0.127
9	C	-0.242
10	H	0.128
11	H	0.122
12	C	-0.218
13	H	0.114
14	C	-0.087
15	H	0.115
16	C	-0.399
17	H	0.127
18	H	0.128
19	H	0.127
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
	0.016	0.032	-0.064	0.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.089	0.040	0.038
y	0.040	-41.838	0.134
z	0.038	0.134	-41.420

Traceless
	x	y	z
x	-0.460	0.040	0.038
y	0.040	-0.083	0.134
z	0.038	0.134	0.543

Polar
3z²-r²	1.087
x²-y²	-0.251
xy	0.040
xz	0.038
yz	0.134

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

	x	y	z
x	10.842	0.012	-0.002
y	0.012	9.207	0.012
z	-0.002	0.012	8.644

<r²> (average value of r²) Å²

<r²>	255.574
(<r²>)^1/2	15.987

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

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