CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-236.771587
Energy at 298.15K	-236.786517
Nuclear repulsion energy	252.357610

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	3008	48.31
2	A	3034	3003	39.71
3	A	3032	3000	50.67
4	A	3029	2997	82.21
5	A	3025	2994	60.91
6	A	3020	2988	6.60
7	A	2990	2959	35.63
8	A	2962	2931	39.72
9	A	2961	2931	9.86
10	A	2960	2929	39.27
11	A	2955	2924	37.88
12	A	2949	2919	39.70
13	A	2930	2900	24.10
14	A	2923	2892	4.49
15	A	1483	1467	19.37
16	A	1477	1461	3.78
17	A	1474	1459	4.18
18	A	1470	1455	13.79
19	A	1463	1448	2.79
20	A	1459	1444	0.89
21	A	1457	1442	0.36
22	A	1441	1426	0.22
23	A	1382	1368	7.09
24	A	1377	1363	3.63
25	A	1361	1347	10.29
26	A	1356	1342	2.92
27	A	1332	1318	2.28
28	A	1316	1303	0.63
29	A	1300	1286	0.52
30	A	1264	1251	0.30
31	A	1239	1226	1.91
32	A	1168	1155	0.53
33	A	1165	1153	2.86
34	A	1140	1129	2.30
35	A	1064	1053	0.68
36	A	1034	1023	0.45
37	A	1005	994	0.21
38	A	950	941	3.40
39	A	942	933	0.85
40	A	903	894	2.19
41	A	885	876	0.53
42	A	842	834	1.26
43	A	805	796	0.69
44	A	725	718	3.31
45	A	437	432	0.04
46	A	430	425	0.20
47	A	372	368	0.14
48	A	313	310	0.01
49	A	253	250	0.00
50	A	244	241	0.00
51	A	227	224	0.01
52	A	175	174	0.01
53	A	114	112	0.02
54	A	81	80	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40366.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 39946.9 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 PBEPBE/6-311G*

A	B	C
0.21939	0.05649	0.04857

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.844	-0.216	0.146
H2	3.686	0.409	-0.189
H3	2.906	-0.294	1.244
H4	2.998	-1.228	-0.263
C5	-1.447	1.379	0.194
H6	-0.736	2.154	-0.130
H7	-2.446	1.684	-0.157
H8	-1.469	1.385	1.298
C9	1.497	0.365	-0.294
H10	1.400	1.393	0.096
H11	1.477	0.456	-1.396
C12	0.304	-0.484	0.162
H13	0.289	-0.531	1.268
C14	-1.076	-0.014	-0.336
H15	-1.030	0.044	-1.442
C16	-2.158	-1.036	0.035
H17	-1.926	-2.036	-0.368
H18	-2.250	-1.134	1.131
H19	-3.146	-0.739	-0.353
H20	0.463	-1.525	-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		1.1013	1.1025	1.1026	4.5778	4.3019	5.6290	4.7420	1.5313	2.1618	2.1676	2.5536	2.8081	3.9542	4.1944	5.0698	5.1313	5.2682	6.0328	2.7367
H2	1.1013		1.7769	1.7771	5.2381	4.7542	6.2636	5.4531	2.1919	2.5047	2.5174	3.5153	3.8144	4.7827	4.8928	6.0244	6.1245	6.2734	6.9293	3.7594
H3	1.1025	1.7769		1.7757	4.7808	4.5987	5.8760	4.6868	2.1882	2.5361	3.0949	2.8249	2.6285	4.2936	4.7774	5.2596	5.3843	5.2255	6.2752	3.0843
H4	1.1026	1.7771	1.7757		5.1735	5.0397	6.1752	5.4054	2.1888	3.0903	2.5365	2.8267	3.1893	4.2517	4.3854	5.1685	4.9916	5.4307	6.1638	2.5544
C5	4.5778	5.2381	4.7808	5.1735		1.1007	1.1020	1.1040	3.1521	2.8493	3.4545	2.5573	2.7955	1.5353	2.1520	2.5224	3.4932	2.7987	2.7693	3.4957
H6	4.3019	4.7542	4.5987	5.0397	1.1007		1.7738	1.7794	2.8661	2.2792	3.0634	2.8508	3.1959	2.2034	2.5014	3.4966	4.3617	3.8324	3.7716	3.8699
H7	5.6290	6.2636	5.8760	6.1752	1.1020	1.7738		1.7776	4.1605	3.8660	4.2942	3.5170	3.7970	2.1892	2.5195	2.7422	3.7617	3.1039	2.5297	4.3317
H8	4.7420	5.4531	4.6868	5.4054	1.1040	1.7794	1.7776		3.5175	3.1106	4.0990	2.8161	2.6004	2.1865	3.0817	2.8166	3.8322	2.6425	3.1704	3.7923
C9	1.5313	2.1919	2.1882	2.1888	3.1521	2.8661	4.1605	3.5175		1.1039	1.1059	1.5336	2.1691	2.6009	2.7936	3.9284	4.1820	4.2797	4.7725	2.1580
H10	2.1618	2.5047	2.5361	3.0903	2.8493	2.2792	3.8660	3.1106	1.1039		1.7637	2.1747	2.5121	2.8802	3.1763	4.3089	4.7997	4.5581	5.0411	3.0775
H11	2.1676	2.5174	3.0949	2.5365	3.4545	3.0634	4.2942	4.0990	1.1059	1.7637		2.1652	3.0803	2.8042	2.5411	4.1826	4.3422	4.7755	4.8876	2.5380
C12	2.5536	3.5153	2.8249	2.8267	2.5573	2.8508	3.5170	2.8161	1.5336	2.1747	2.1652		1.1079	1.5407	2.1517	2.5267	2.7682	2.8078	3.4974	1.1065
H13	2.8081	3.8144	2.6285	3.1893	2.7955	3.1959	3.7970	2.6004	2.1691	2.5121	3.0803	1.1079		2.1689	3.0683	2.7863	3.1382	2.6128	3.8037	1.7640
C14	3.9542	4.7827	4.2936	4.2517	1.5353	2.2034	2.1892	2.1865	2.6009	2.8802	2.8042	1.5407	2.1689		1.1083	1.5347	2.1940	2.1873	2.1934	2.1628
H15	4.1944	4.8928	4.7774	4.3854	2.1520	2.5014	2.5195	3.0817	2.7936	3.1763	2.5411	2.1517	3.0683	1.1083		2.1501	2.5068	3.0813	2.5051	2.5076
C16	5.0698	6.0244	5.2596	5.1685	2.5224	3.4966	2.7422	2.8166	3.9284	4.3089	4.1826	2.5267	2.7863	1.5347	2.1501		1.1021	1.1036	1.1020	2.6745
H17	5.1313	6.1245	5.3843	4.9916	3.4932	4.3617	3.7617	3.8322	4.1820	4.7997	4.3422	2.7682	3.1382	2.1940	2.5068	1.1021		1.7785	1.7796	2.4504
H18	5.2682	6.2734	5.2255	5.4307	2.7987	3.8324	3.1039	2.6425	4.2797	4.5581	4.7755	2.8078	2.6128	2.1873	3.0813	1.1036	1.7785		1.7778	3.0370
H19	6.0328	6.9293	6.2752	6.1638	2.7693	3.7716	2.5297	3.1704	4.7725	5.0411	4.8876	3.4974	3.8037	2.1934	2.5051	1.1020	1.7796	1.7778		3.6970
H20	2.7367	3.7594	3.0843	2.5544	3.4957	3.8699	4.3317	3.7923	2.1580	3.0775	2.5380	1.1065	1.7640	2.1628	2.5076	2.6745	2.4504	3.0370	3.6970

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	109.169	C1	C9	H11	109.507
C1	C9	C12	112.853	H2	C1	H3	107.468
H2	C1	H4	107.483	H2	C1	C9	111.692
H3	C1	H4	107.271	H3	C1	C9	111.325
H4	C1	C9	111.373	C5	C14	C12	112.478
C5	C14	H15	107.896	C5	C14	C16	110.493
H6	C5	H7	107.276	H6	C5	H8	107.621
H6	C5	C14	112.368	H7	C5	H8	107.377
H7	C5	C14	111.152	H8	C5	C14	110.816
C9	C12	H13	109.343	C9	C12	C14	115.558
C9	C12	H20	108.568	H10	C9	H11	105.899
H10	C9	C12	110.015	H11	C9	C12	109.161
C12	C14	H15	107.514	C12	C14	C16	110.481
H13	C12	C14	108.845	H13	C12	H20	105.609
C14	C12	H20	108.455	C14	C16	H17	111.568
C14	C16	H18	110.946	C14	C16	H19	111.528
H15	C14	C16	107.787	H17	C16	H18	107.483
H17	C16	H19	107.688	H18	C16	H19	107.422

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.635
2	H	0.215
3	H	0.212
4	H	0.212
5	C	-0.627
6	H	0.220
7	H	0.214
8	H	0.207
9	C	-0.423
10	H	0.214
11	H	0.206
12	C	-0.392
13	H	0.200
14	C	-0.237
15	H	0.201
16	C	-0.624
17	H	0.213
18	H	0.208
19	H	0.213
20	H	0.205

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

	x	y	z	Total
	0.021	0.043	-0.120	0.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.055	0.083	0.074
y	0.083	-42.720	0.215
z	0.074	0.215	-42.031

Traceless
	x	y	z
x	-0.679	0.083	0.074
y	0.083	-0.177	0.215
z	0.074	0.215	0.856

Polar
3z²-r²	1.712
x²-y²	-0.335
xy	0.083
xz	0.074
yz	0.215

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

	x	y	z
x	12.418	0.015	0.018
y	0.015	10.478	-0.050
z	0.018	-0.050	9.612

<r²> (average value of r²) Å²

<r²>	254.999
(<r²>)^1/2	15.969

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G*

States and conformations

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