CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-237.084740
Energy at 298.15K	-237.099789
Nuclear repulsion energy	252.558950

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2986	47.08
2	A	3110	2979	39.58
3	A	3107	2977	58.17
4	A	3106	2975	76.77
5	A	3102	2972	52.51
6	A	3096	2966	5.08
7	A	3069	2940	32.68
8	A	3041	2913	17.82
9	A	3040	2912	25.71
10	A	3039	2912	37.21
11	A	3034	2907	33.82
12	A	3028	2901	32.52
13	A	3008	2882	24.05
14	A	3001	2875	6.65
15	A	1543	1478	9.58
16	A	1539	1474	2.69
17	A	1536	1471	2.20
18	A	1530	1466	7.47
19	A	1526	1462	0.98
20	A	1523	1459	1.25
21	A	1520	1457	0.60
22	A	1510	1446	0.09
23	A	1449	1388	3.22
24	A	1441	1380	1.58
25	A	1429	1369	4.14
26	A	1419	1360	1.88
27	A	1389	1331	3.51
28	A	1376	1318	0.98
29	A	1345	1289	0.41
30	A	1317	1262	3.31
31	A	1286	1232	2.43
32	A	1217	1166	0.29
33	A	1205	1154	3.32
34	A	1178	1128	2.15
35	A	1090	1044	0.53
36	A	1057	1012	0.26
37	A	1036	992	0.23
38	A	978	937	0.91
39	A	971	930	1.87
40	A	940	900	1.56
41	A	907	869	0.59
42	A	873	836	1.01
43	A	821	786	0.48
44	A	751	720	2.57
45	A	448	429	0.02
46	A	443	424	0.21
47	A	377	361	0.13
48	A	320	307	0.01
49	A	258	247	0.00
50	A	248	238	0.00
51	A	228	218	0.01
52	A	181	173	0.02
53	A	111	106	0.01
54	A	75	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41641.7 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 39892.8 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 B3LYPultrafine/6-31G*

A	B	C
0.21975	0.05641	0.04853

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.846	-0.213	0.149
H2	3.682	0.405	-0.198
H3	2.907	-0.270	1.243
H4	2.997	-1.227	-0.242
C5	-1.452	1.379	0.195
H6	-0.738	2.148	-0.118
H7	-2.442	1.682	-0.169
H8	-1.488	1.383	1.293
C9	1.499	0.361	-0.302
H10	1.404	1.389	0.072
H11	1.481	0.433	-1.399
C12	0.305	-0.483	0.167
H13	0.294	-0.515	1.268
C14	-1.075	-0.013	-0.334
H15	-1.027	0.045	-1.433
C16	-2.159	-1.038	0.033
H17	-1.927	-2.029	-0.376
H18	-2.248	-1.141	1.123
H19	-3.140	-0.737	-0.352
H20	0.461	-1.520	-0.163

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		1.0961	1.0971	1.0971	4.5845	4.2999	5.6262	4.7583	1.5327	2.1570	2.1627	2.5553	2.8035	3.9560	4.1919	5.0738	5.1341	5.2688	6.0299	2.7374
H2	1.0961		1.7705	1.7709	5.2408	4.7513	6.2554	5.4687	2.1861	2.4962	2.5073	3.5105	3.8050	4.7773	4.8816	6.0208	6.1173	6.2689	6.9185	3.7525
H3	1.0971	1.7705		1.7691	4.7770	4.5802	5.8658	4.6954	2.1834	2.5260	3.0832	2.8228	2.6244	4.2902	4.7679	5.2640	5.3925	5.2289	6.2707	3.0850
H4	1.0971	1.7709	1.7691		5.1747	5.0347	6.1677	5.4109	2.1838	3.0786	2.5276	2.8222	3.1771	4.2497	4.3847	5.1659	4.9904	5.4199	6.1569	2.5532
C5	4.5845	5.2408	4.7770	5.1747		1.0952	1.0966	1.0983	3.1612	2.8588	3.4704	2.5606	2.7910	1.5366	2.1472	2.5239	3.4885	2.8010	2.7612	3.4927
H6	4.2999	4.7513	4.5802	5.0347	1.0952		1.7675	1.7716	2.8682	2.2797	3.0832	2.8438	3.1742	2.1977	2.4968	3.4920	4.3508	3.8258	3.7611	3.8594
H7	5.6262	6.2554	5.8658	6.1677	1.0966	1.7675		1.7707	4.1580	3.8641	4.2968	3.5132	3.7913	2.1834	2.5053	2.7422	3.7522	3.1102	2.5237	4.3222
H8	4.7583	5.4687	4.6954	5.4109	1.0983	1.7716	1.7707		3.5366	3.1387	4.1189	2.8216	2.6032	2.1828	3.0708	2.8103	3.8234	2.6411	3.1506	3.7877
C9	1.5327	2.1861	2.1834	2.1838	3.1612	2.8682	4.1580	3.5366		1.0977	1.0997	1.5350	2.1646	2.6011	2.7855	3.9303	4.1781	4.2806	4.7670	2.1530
H10	2.1570	2.4962	2.5260	3.0786	2.8588	2.2797	3.8641	3.1387	1.0977		1.7564	2.1718	2.5073	2.8765	3.1590	4.3107	4.7935	4.5647	5.0339	3.0668
H11	2.1627	2.5073	3.0832	2.5276	3.4704	3.0832	4.2968	4.1189	1.0997	1.7564		2.1620	3.0698	2.8050	2.5383	4.1789	4.3273	4.7689	4.8803	2.5264
C12	2.5553	3.5105	2.8228	2.8222	2.5606	2.8438	3.5132	2.8216	1.5350	2.1718	2.1620		1.1014	1.5417	2.1481	2.5294	2.7697	2.8045	3.4934	1.1002
H13	2.8035	3.8050	2.6244	3.1771	2.7910	3.1742	3.7913	2.6032	2.1646	2.5073	3.0698	1.1014		2.1662	3.0584	2.7952	3.1509	2.6216	3.8032	1.7568
C14	3.9560	4.7773	4.2902	4.2497	1.5366	2.1977	2.1834	2.1828	2.6011	2.8765	2.8050	1.5417	2.1662		1.1015	1.5362	2.1892	2.1839	2.1879	2.1592
H15	4.1919	4.8816	4.7679	4.3847	2.1472	2.4968	2.5053	3.0708	2.7855	3.1590	2.5383	2.1481	3.0584	1.1015		2.1454	2.4960	3.0704	2.4984	2.5059
C16	5.0738	6.0208	5.2640	5.1659	2.5239	3.4920	2.7422	2.8103	3.9303	4.3107	4.1789	2.5294	2.7952	1.5362	2.1454		1.0967	1.0981	1.0966	2.6712
H17	5.1341	6.1173	5.3925	4.9904	3.4885	4.3508	3.7522	3.8234	4.1781	4.7935	4.3273	2.7697	3.1509	2.1892	2.4960	1.0967		1.7713	1.7726	2.4515
H18	5.2688	6.2689	5.2289	5.4199	2.8010	3.8258	3.1102	2.6411	4.2806	4.5647	4.7689	2.8045	2.6216	2.1839	3.0704	1.0981	1.7713		1.7706	3.0228
H19	6.0299	6.9185	6.2707	6.1569	2.7612	3.7611	2.5237	3.1506	4.7670	5.0339	4.8803	3.4934	3.8032	2.1879	2.4984	1.0966	1.7726	1.7706		3.6905
H20	2.7374	3.7525	3.0850	2.5532	3.4927	3.8594	4.3222	3.7877	2.1530	3.0668	2.5264	1.1002	1.7568	2.1592	2.5059	2.6712	2.4515	3.0228	3.6905

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	109.062	C1	C9	H11	109.387
C1	C9	C12	112.810	H2	C1	H3	107.656
H2	C1	H4	107.701	H2	C1	C9	111.452
H3	C1	H4	107.465	H3	C1	C9	111.170
H4	C1	C9	111.207	C5	C14	C12	112.574
C5	C14	H15	107.827	C5	C14	C16	110.449
H6	C5	H7	107.496	H6	C5	H8	107.729
H6	C5	C14	112.161	H7	C5	H8	107.553
H7	C5	C14	110.929	H8	C5	C14	110.776
C9	C12	H13	109.271	C9	C12	C14	115.427
C9	C12	H20	108.439	H10	C9	H11	106.136
H10	C9	C12	110.053	H11	C9	C12	109.172
C12	C14	H15	107.548	C12	C14	C16	110.526
H13	C12	C14	108.939	H13	C12	H20	105.874
C14	C12	H20	108.465	C14	C16	H17	111.414
C14	C16	H18	110.904	C14	C16	H19	111.315
H15	C14	C16	107.716	H17	C16	H18	107.622
H17	C16	H19	107.844	H18	C16	H19	107.562

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.442
2	H	0.141
3	H	0.141
4	H	0.141
5	C	-0.444
6	H	0.144
7	H	0.139
8	H	0.137
9	C	-0.253
10	H	0.135
11	H	0.129
12	C	-0.239
13	H	0.122
14	C	-0.065
15	H	0.119
16	C	-0.442
17	H	0.139
18	H	0.138
19	H	0.138
20	H	0.123

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

	x	y	z	Total
	0.016	0.033	-0.078	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.106	0.042	0.043
y	0.042	-41.734	0.156
z	0.043	0.156	-41.146

Traceless
	x	y	z
x	-0.666	0.042	0.043
y	0.042	-0.108	0.156
z	0.043	0.156	0.774

Polar
3z²-r²	1.548
x²-y²	-0.372
xy	0.042
xz	0.043
yz	0.156

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

	x	y	z
x	11.010	0.016	0.003
y	0.016	9.286	0.003
z	0.003	0.003	8.653

<r²> (average value of r²) Å²

<r²>	254.439
(<r²>)^1/2	15.951

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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