CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-236.925123
Energy at 298.15K	-236.940029
Nuclear repulsion energy	250.744151

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3037	3014	46.12
2	A	3030	3006	41.92
3	A	3028	3005	51.89
4	A	3026	3002	79.99
5	A	3022	2999	54.08
6	A	3017	2993	5.26
7	A	2986	2963	38.68
8	A	2962	2939	28.28
9	A	2961	2938	34.43
10	A	2958	2936	18.26
11	A	2955	2933	35.05
12	A	2946	2924	37.23
13	A	2927	2905	22.64
14	A	2918	2896	7.75
15	A	1491	1479	6.31
16	A	1487	1475	2.22
17	A	1483	1472	1.60
18	A	1479	1467	6.13
19	A	1475	1463	0.65
20	A	1471	1459	1.07
21	A	1468	1456	0.37
22	A	1456	1445	0.08
23	A	1397	1386	1.64
24	A	1391	1380	0.84
25	A	1375	1364	2.49
26	A	1362	1352	1.53
27	A	1338	1328	4.29
28	A	1326	1316	1.55
29	A	1302	1292	0.55
30	A	1274	1264	5.03
31	A	1243	1234	3.16
32	A	1174	1165	0.29
33	A	1161	1152	3.96
34	A	1134	1126	2.42
35	A	1047	1039	0.55
36	A	1015	1007	0.13
37	A	1002	994	0.32
38	A	942	935	0.63
39	A	933	926	1.70
40	A	908	901	1.68
41	A	873	867	0.49
42	A	846	840	0.92
43	A	791	785	0.44
44	A	731	726	2.58
45	A	435	432	0.06
46	A	430	426	0.18
47	A	371	368	0.14
48	A	311	308	0.01
49	A	254	252	0.00
50	A	246	244	0.00
51	A	225	223	0.02
52	A	176	175	0.02
53	A	113	112	0.01
54	A	81	80	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40393.8 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 40082.8 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 BLYP/6-31G**

A	B	C
0.21663	0.05550	0.04778

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.869	-0.211	0.154
H2	3.709	0.407	-0.204
H3	2.930	-0.251	1.254
H4	3.024	-1.236	-0.223
C5	-1.466	1.390	0.197
H6	-0.746	2.163	-0.114
H7	-2.458	1.696	-0.173
H8	-1.506	1.395	1.300
C9	1.512	0.357	-0.311
H10	1.414	1.396	0.048
H11	1.497	0.413	-1.416
C12	0.308	-0.485	0.170
H13	0.299	-0.510	1.277
C14	-1.084	-0.013	-0.334
H15	-1.035	0.046	-1.440
C16	-2.175	-1.047	0.033
H17	-1.940	-2.043	-0.377
H18	-2.269	-1.151	1.128
H19	-3.161	-0.746	-0.358
H20	0.461	-1.531	-0.155

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		1.1020	1.1031	1.1031	4.6214	4.3330	5.6680	4.8000	1.5433	2.1710	2.1763	2.5759	2.8210	3.9880	4.2248	5.1144	5.1734	5.3136	6.0755	2.7637
H2	1.1020		1.7794	1.7798	5.2824	4.7891	6.3006	5.5171	2.2003	2.5120	2.5222	3.5357	3.8291	4.8128	4.9156	6.0653	6.1594	6.3195	6.9677	3.7825
H3	1.1031	1.7794		1.7780	4.8097	4.6056	5.9043	4.7321	2.1983	2.5432	3.1024	2.8468	2.6436	4.3232	4.8028	5.3088	5.4390	5.2777	6.3200	3.1175
H4	1.1031	1.7798	1.7780		5.2187	5.0774	6.2177	5.4564	2.1987	3.0980	2.5447	2.8458	3.1947	4.2880	4.4276	5.2091	5.0316	5.4640	6.2062	2.5813
C5	4.6214	5.2824	4.8097	5.2187		1.1012	1.1025	1.1042	3.1923	2.8833	3.5119	2.5810	2.8095	1.5480	2.1613	2.5437	3.5134	2.8228	2.7835	3.5173
H6	4.3330	4.7891	4.6056	5.0774	1.1012		1.7763	1.7805	2.8976	2.2973	3.1283	2.8638	3.1897	2.2130	2.5146	3.5171	4.3806	3.8528	3.7894	3.8867
H7	5.6680	6.3006	5.9043	6.2177	1.1025	1.7763		1.7795	4.1921	3.8900	4.3401	3.5390	3.8174	2.1987	2.5206	2.7651	3.7805	3.1351	2.5481	4.3517
H8	4.8000	5.5171	4.7321	5.4564	1.1042	1.7805	1.7795		3.5755	3.1773	4.1669	2.8465	2.6248	2.1981	3.0903	2.8315	3.8500	2.6629	3.1739	3.8145
C9	1.5433	2.2003	2.1983	2.1987	3.1923	2.8976	4.1921	3.5755		1.1041	1.1061	1.5459	2.1788	2.6220	2.8030	3.9600	4.2046	4.3174	4.8015	2.1668
H10	2.1710	2.5120	2.5432	3.0980	2.8833	2.2973	3.8900	3.1773	1.1041		1.7657	2.1855	2.5275	2.8932	3.1679	4.3416	4.8227	4.6062	5.0681	3.0856
H11	2.1763	2.5222	3.1024	2.5447	3.5119	3.1283	4.3401	4.1669	1.1061	1.7657		2.1760	3.0889	2.8307	2.5587	4.2087	4.3503	4.8062	4.9153	2.5387
C12	2.5759	3.5357	2.8468	2.8458	2.5810	2.8638	3.5390	2.8465	1.5459	2.1855	2.1760		1.1077	1.5537	2.1625	2.5494	2.7892	2.8288	3.5186	1.1065
H13	2.8210	3.8291	2.6436	3.1947	2.8095	3.1897	3.8174	2.6248	2.1788	2.5275	3.0889	1.1077		2.1810	3.0776	2.8209	3.1777	2.6511	3.8343	1.7662
C14	3.9880	4.8128	4.3232	4.2880	1.5480	2.2130	2.1987	2.1981	2.6220	2.8932	2.8307	1.5537	2.1810		1.1082	1.5475	2.2040	2.1992	2.2030	2.1737
H15	4.2248	4.9156	4.8028	4.4276	2.1613	2.5146	2.5206	3.0903	2.8030	3.1679	2.5587	2.1625	3.0776	1.1082		2.1590	2.5126	3.0897	2.5133	2.5253
C16	5.1144	6.0653	5.3088	5.2091	2.5437	3.5171	2.7651	2.8315	3.9600	4.3416	4.2087	2.5494	2.8209	1.5475	2.1590		1.1026	1.1040	1.1025	2.6865
H17	5.1734	6.1594	5.4390	5.0316	3.5134	4.3806	3.7805	3.8500	4.2046	4.8227	4.3503	2.7892	3.1777	2.2040	2.5126	1.1026		1.7801	1.7816	2.4646
H18	5.3136	6.3195	5.2777	5.4640	2.8228	3.8528	3.1351	2.6629	4.3174	4.6062	4.8062	2.8288	2.6511	2.1992	3.0897	1.1040	1.7801		1.7794	3.0403
H19	6.0755	6.9677	6.3200	6.2062	2.7835	3.7894	2.5481	3.1739	4.8015	5.0681	4.9153	3.5186	3.8343	2.2030	2.5133	1.1025	1.7816	1.7794		3.7116
H20	2.7637	3.7825	3.1175	2.5813	3.5173	3.8867	4.3517	3.8145	2.1668	3.0856	2.5387	1.1065	1.7662	2.1737	2.5253	2.6865	2.4646	3.0403	3.7116

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	109.050	C1	C9	H11	109.347
C1	C9	C12	112.996	H2	C1	H3	107.603
H2	C1	H4	107.629	H2	C1	C9	111.472
H3	C1	H4	107.401	H3	C1	C9	111.253
H4	C1	C9	111.281	C5	C14	C12	112.639
C5	C14	H15	107.767	C5	C14	C16	110.524
H6	C5	H7	107.432	H6	C5	H8	107.670
H6	C5	C14	112.205	H7	C5	H8	107.496
H7	C5	C14	110.992	H8	C5	C14	110.838
C9	C12	H13	109.275	C9	C12	C14	115.542
C9	C12	H20	108.424	H10	C9	H11	106.055
H10	C9	C12	110.001	H11	C9	C12	109.154
C12	C14	H15	107.478	C12	C14	C16	110.588
H13	C12	C14	108.914	H13	C12	H20	105.821
C14	C12	H20	108.423	C14	C16	H17	111.441
C14	C16	H18	110.980	C14	C16	H19	111.368
H15	C14	C16	107.630	H17	C16	H18	107.561
H17	C16	H19	107.798	H18	C16	H19	107.503

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.285
2	H	0.085
3	H	0.090
4	H	0.089
5	C	-0.279
6	H	0.088
7	H	0.083
8	H	0.086
9	C	-0.147
10	H	0.081
11	H	0.075
12	C	-0.121
13	H	0.068
14	C	-0.020
15	H	0.064
16	C	-0.279
17	H	0.084
18	H	0.086
19	H	0.083
20	H	0.068

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

	x	y	z	Total
	0.015	0.033	-0.067	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.146	0.033	0.036
y	0.033	-41.848	0.130
z	0.036	0.130	-41.382

Traceless
	x	y	z
x	-0.531	0.033	0.036
y	0.033	-0.084	0.130
z	0.036	0.130	0.615

Polar
3z²-r²	1.231
x²-y²	-0.298
xy	0.033
xz	0.036
yz	0.130

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>	258.111
(<r²>)^1/2	16.066

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

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

States and conformations

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