CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-236.723499
Energy at 298.15K	-236.738380
HF Energy	-236.723499
Nuclear repulsion energy	251.996035

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3008	44.43
2	A	3055	3005	29.33
3	A	3051	3001	43.52
4	A	3049	2999	55.12
5	A	3045	2995	55.29
6	A	3040	2990	6.15
7	A	3007	2958	34.17
8	A	2977	2928	34.64
9	A	2977	2928	12.97
10	A	2974	2925	29.06
11	A	2970	2921	34.58
12	A	2963	2914	33.40
13	A	2942	2893	26.43
14	A	2935	2887	5.50
15	A	1494	1469	11.92
16	A	1490	1465	3.10
17	A	1487	1463	2.57
18	A	1482	1457	9.37
19	A	1477	1452	1.58
20	A	1473	1449	0.92
21	A	1470	1446	0.69
22	A	1458	1434	0.11
23	A	1396	1373	4.41
24	A	1389	1367	2.21
25	A	1377	1354	6.07
26	A	1367	1344	2.18
27	A	1340	1318	3.17
28	A	1325	1304	0.73
29	A	1301	1280	0.34
30	A	1268	1247	1.97
31	A	1243	1222	2.88
32	A	1177	1157	0.55
33	A	1171	1152	3.18
34	A	1147	1129	2.38
35	A	1069	1052	0.57
36	A	1039	1022	0.54
37	A	1006	990	0.16
38	A	954	938	3.35
39	A	948	933	1.17
40	A	909	894	2.15
41	A	889	875	0.67
42	A	845	831	1.53
43	A	807	794	0.74
44	A	730	718	3.47
45	A	436	429	0.07
46	A	430	423	0.26
47	A	366	360	0.14
48	A	313	308	0.02
49	A	255	250	0.00
50	A	245	241	0.00
51	A	225	222	0.02
52	A	175	172	0.02
53	A	109	108	0.02
54	A	75	73	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40601.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 39931.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.21882	0.05633	0.04847

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.847	-0.214	0.151
H2	3.689	0.411	-0.193
H3	2.904	-0.276	1.253
H4	3.001	-1.233	-0.246
C5	-1.443	1.382	0.196
H6	-0.717	2.151	-0.118
H7	-2.438	1.696	-0.168
H8	-1.477	1.382	1.301
C9	1.498	0.360	-0.302
H10	1.397	1.393	0.078
H11	1.482	0.436	-1.407
C12	0.304	-0.489	0.161
H13	0.292	-0.529	1.270
C14	-1.077	-0.013	-0.337
H15	-1.031	0.046	-1.444
C16	-2.165	-1.034	0.036
H17	-1.938	-2.034	-0.373
H18	-2.251	-1.133	1.134
H19	-3.154	-0.726	-0.348
H20	0.461	-1.533	-0.178

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		1.1037	1.1047	1.1047	4.5778	4.2856	5.6282	4.7504	1.5347	2.1660	2.1714	2.5578	2.8074	3.9593	4.2014	5.0804	5.1464	5.2728	6.0432	2.7464
H2	1.1037		1.7829	1.7834	5.2379	4.7376	6.2601	5.4647	2.1945	2.5086	2.5193	3.5206	3.8167	4.7871	4.8968	6.0346	6.1380	6.2795	6.9383	3.7685
H3	1.1047	1.7829		1.7810	4.7710	4.5691	5.8682	4.6841	2.1906	2.5369	3.0990	2.8276	2.6245	4.2943	4.7810	5.2679	5.4017	5.2270	6.2816	3.0978
H4	1.1047	1.7834	1.7810		5.1754	5.0288	6.1774	5.4114	2.1909	3.0946	2.5383	2.8268	3.1832	4.2572	4.3961	5.1777	5.0048	5.4310	6.1760	2.5585
C5	4.5778	5.2379	4.7710	5.1754		1.1032	1.1043	1.1060	3.1534	2.8426	3.4671	2.5608	2.7960	1.5382	2.1554	2.5270	3.4987	2.8041	2.7689	3.5019
H6	4.2856	4.7376	4.5691	5.0288	1.1032		1.7809	1.7845	2.8542	2.2539	3.0717	2.8447	3.1824	2.2050	2.5078	3.5024	4.3670	3.8355	3.7773	3.8679
H7	5.6282	6.2601	5.8682	6.1774	1.1043	1.7809		1.7833	4.1582	3.8544	4.2993	3.5213	3.8035	2.1910	2.5157	2.7506	3.7685	3.1199	2.5315	4.3386
H8	4.7504	5.4647	4.6841	5.4114	1.1060	1.7845	1.7833		3.5307	3.1232	4.1213	2.8239	2.6042	2.1888	3.0857	2.8128	3.8325	2.6373	3.1587	3.8001
C9	1.5347	2.1945	2.1906	2.1909	3.1534	2.8542	4.1582	3.5307		1.1059	1.1076	1.5368	2.1721	2.6020	2.7925	3.9342	4.1883	4.2836	4.7768	2.1620
H10	2.1660	2.5086	2.5369	3.0946	2.8426	2.2539	3.8544	3.1232	1.1059		1.7692	2.1785	2.5175	2.8760	3.1669	4.3109	4.8035	4.5615	5.0380	3.0831
H11	2.1714	2.5193	3.0990	2.5383	3.4671	3.0717	4.2993	4.1213	1.1076	1.7692		2.1689	3.0848	2.8099	2.5434	4.1890	4.3436	4.7810	4.8948	2.5359
C12	2.5578	3.5206	2.8276	2.8268	2.5608	2.8447	3.5213	2.8239	1.5368	2.1785	2.1689		1.1095	1.5433	2.1553	2.5319	2.7747	2.8090	3.5031	1.1084
H13	2.8074	3.8167	2.6245	3.1832	2.7960	3.1824	3.8035	2.6042	2.1721	2.5175	3.0848	1.1095		2.1727	3.0733	2.7953	3.1522	2.6169	3.8115	1.7701
C14	3.9593	4.7871	4.2943	4.2572	1.5382	2.2050	2.1910	2.1888	2.6020	2.8760	2.8099	1.5433	2.1727		1.1097	1.5380	2.1967	2.1902	2.1955	2.1675
H15	4.2014	4.8968	4.7810	4.3961	2.1554	2.5078	2.5157	3.0857	2.7925	3.1669	2.5434	2.1553	3.0733	1.1097		2.1548	2.5085	3.0863	2.5100	2.5137
C16	5.0804	6.0346	5.2679	5.1777	2.5270	3.5024	2.7506	2.8128	3.9342	4.3109	4.1890	2.5319	2.7953	1.5380	2.1548		1.1044	1.1058	1.1043	2.6817
H17	5.1464	6.1380	5.4017	5.0048	3.4987	4.3670	3.7685	3.8325	4.1883	4.8035	4.3436	2.7747	3.1522	2.1967	2.5085	1.1044		1.7839	1.7858	2.4583
H18	5.2728	6.2795	5.2270	5.4310	2.8041	3.8355	3.1199	2.6373	4.2836	4.5615	4.7810	2.8090	2.6169	2.1902	3.0863	1.1058	1.7839		1.7831	3.0390
H19	6.0432	6.9383	6.2816	6.1760	2.7689	3.7773	2.5315	3.1587	4.7768	5.0380	4.8948	3.5031	3.8115	2.1955	2.5100	1.1043	1.7858	1.7831		3.7072
H20	2.7464	3.7685	3.0978	2.5585	3.5019	3.8679	4.3386	3.8001	2.1620	3.0831	2.5359	1.1084	1.7701	2.1675	2.5137	2.6817	2.4583	3.0390	3.7072

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	109.470
C1	C9	C12	112.773	H2	C1	H3	107.670
H2	C1	H4	107.712	H2	C1	C9	111.519
H3	C1	H4	107.434	H3	C1	C9	111.145
H4	C1	C9	111.170	C5	C14	C12	112.410
C5	C14	H15	107.883	C5	C14	C16	110.466
H6	C5	H7	107.559	H6	C5	H8	107.747
H6	C5	C14	112.137	H7	C5	H8	107.574
H7	C5	C14	110.957	H8	C5	C14	110.676
C9	C12	H13	109.271	C9	C12	C14	115.300
C9	C12	H20	108.554	H10	C9	H11	106.123
H10	C9	C12	109.979	H11	C9	C12	109.130
C12	C14	H15	107.538	C12	C14	C16	110.510
H13	C12	C14	108.870	H13	C12	H20	105.897
C14	C12	H20	108.537	C14	C16	H17	111.415
C14	C16	H18	110.813	C14	C16	H19	111.326
H15	C14	C16	107.848	H17	C16	H18	107.632
H17	C16	H19	107.908	H18	C16	H19	107.572

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.483
2	H	0.155
3	H	0.156
4	H	0.155
5	C	-0.482
6	H	0.158
7	H	0.153
8	H	0.151
9	C	-0.285
10	H	0.149
11	H	0.144
12	C	-0.264
13	H	0.136
14	C	-0.091
15	H	0.135
16	C	-0.480
17	H	0.152
18	H	0.151
19	H	0.152
20	H	0.138

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

	x	y	z	Total
	0.015	0.031	-0.075	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.868	0.037	0.045
y	0.037	-41.583	0.147
z	0.045	0.147	-41.047

Traceless
	x	y	z
x	-0.554	0.037	0.045
y	0.037	-0.125	0.147
z	0.045	0.147	0.679

Polar
3z²-r²	1.358
x²-y²	-0.286
xy	0.037
xz	0.045
yz	0.147

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

	x	y	z
x	11.449	0.015	0.004
y	0.015	9.563	-0.003
z	0.004	-0.003	8.851

<r²> (average value of r²) Å²

<r²>	254.846
(<r²>)^1/2	15.964

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

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

States and conformations

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