CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-236.925854
Energy at 298.15K	-236.940726
Nuclear repulsion energy	250.932834

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3028	3011	43.68
2	A	3021	3004	38.46
3	A	3019	3002	49.21
4	A	3016	3000	73.82
5	A	3013	2996	51.30
6	A	3007	2991	4.85
7	A	2977	2960	36.09
8	A	2955	2939	25.14
9	A	2954	2938	36.87
10	A	2949	2933	17.82
11	A	2948	2932	30.83
12	A	2938	2922	35.38
13	A	2920	2904	19.96
14	A	2910	2894	7.46
15	A	1477	1469	5.75
16	A	1473	1464	2.16
17	A	1469	1461	1.47
18	A	1465	1456	5.72
19	A	1460	1452	0.57
20	A	1456	1448	0.98
21	A	1453	1445	0.33
22	A	1441	1433	0.08
23	A	1385	1377	1.26
24	A	1377	1369	0.88
25	A	1360	1353	1.99
26	A	1349	1342	1.23
27	A	1331	1324	4.24
28	A	1321	1313	1.88
29	A	1296	1289	0.57
30	A	1270	1263	5.53
31	A	1238	1232	2.86
32	A	1172	1165	0.25
33	A	1158	1152	3.56
34	A	1131	1125	2.27
35	A	1045	1040	0.33
36	A	1014	1008	0.10
37	A	998	993	0.13
38	A	940	935	0.68
39	A	932	927	1.26
40	A	904	899	1.20
41	A	871	866	0.43
42	A	842	838	0.72
43	A	790	785	0.33
44	A	727	723	2.25
45	A	431	429	0.06
46	A	428	425	0.16
47	A	368	366	0.14
48	A	309	307	0.01
49	A	250	248	0.00
50	A	241	240	0.00
51	A	219	218	0.01
52	A	175	174	0.02
53	A	111	111	0.02
54	A	78	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40204.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 39982.8 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(2df,p)

A	B	C
0.21682	0.05561	0.04788

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.866	-0.210	0.154
H2	3.706	0.404	-0.209
H3	2.927	-0.243	1.255
H4	3.020	-1.238	-0.215
C5	-1.467	1.389	0.198
H6	-0.748	2.163	-0.113
H7	-2.459	1.692	-0.173
H8	-1.509	1.393	1.301
C9	1.510	0.356	-0.314
H10	1.412	1.397	0.038
H11	1.494	0.405	-1.419
C12	0.308	-0.482	0.174
H13	0.299	-0.500	1.281
C14	-1.082	-0.012	-0.334
H15	-1.030	0.047	-1.438
C16	-2.171	-1.048	0.031
H17	-1.933	-2.043	-0.378
H18	-2.267	-1.152	1.125
H19	-3.156	-0.748	-0.361
H20	0.460	-1.530	-0.143

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		1.1015	1.1027	1.1028	4.6189	4.3323	5.6647	4.7985	1.5429	2.1707	2.1760	2.5734	2.8188	3.9831	4.2173	5.1082	5.1653	5.3087	6.0689	2.7609
H2	1.1015		1.7792	1.7795	5.2813	4.7900	6.2987	5.5180	2.1993	2.5118	2.5215	3.5328	3.8266	4.8075	4.9063	6.0585	6.1497	6.3148	6.9603	3.7793
H3	1.1027	1.7792		1.7775	4.8047	4.6005	5.8987	4.7279	2.1974	2.5424	3.1014	2.8438	2.6408	4.3182	4.7954	5.3045	5.4343	5.2746	6.3148	3.1141
H4	1.1028	1.7795	1.7775		5.2150	5.0766	6.2132	5.4519	2.1977	3.0970	2.5442	2.8422	3.1913	4.2821	4.4211	5.1999	5.0205	5.4545	6.1971	2.5773
C5	4.6189	5.2813	4.8047	5.2150		1.1007	1.1020	1.1039	3.1918	2.8834	3.5136	2.5783	2.8034	1.5472	2.1604	2.5419	3.5111	2.8207	2.7811	3.5141
H6	4.3323	4.7900	4.6005	5.0766	1.1007		1.7758	1.7800	2.8989	2.2971	3.1343	2.8620	3.1827	2.2118	2.5130	3.5148	4.3778	3.8505	3.7863	3.8860
H7	5.6647	6.2987	5.8987	6.2132	1.1020	1.7758		1.7788	4.1903	3.8886	4.3402	3.5357	3.8113	2.1974	2.5200	2.7623	3.7775	3.1319	2.5447	4.3481
H8	4.7985	5.5180	4.7279	5.4519	1.1039	1.7800	1.7788		3.5767	3.1820	4.1696	2.8429	2.6174	2.1973	3.0890	2.8299	3.8478	2.6611	3.1720	3.8083
C9	1.5429	2.1993	2.1974	2.1977	3.1918	2.8989	4.1903	3.5767		1.1035	1.1055	1.5447	2.1779	2.6177	2.7948	3.9547	4.1971	4.3140	4.7954	2.1659
H10	2.1707	2.5118	2.5424	3.0970	2.8834	2.2971	3.8886	3.1820	1.1035		1.7648	2.1841	2.5265	2.8889	3.1576	4.3382	4.8169	4.6062	5.0633	3.0840
H11	2.1760	2.5215	3.1014	2.5442	3.5136	3.1343	4.3402	4.1696	1.1055	1.7648		2.1747	3.0875	2.8257	2.5494	4.2002	4.3380	4.7998	4.9064	2.5379
C12	2.5734	3.5328	2.8438	2.8422	2.5783	2.8620	3.5357	2.8429	1.5447	2.1841	2.1747		1.1071	1.5518	2.1606	2.5464	2.7863	2.8252	3.5152	1.1058
H13	2.8188	3.8266	2.6408	3.1913	2.8034	3.1827	3.8113	2.6174	2.1779	2.5265	3.0875	1.1071		2.1797	3.0756	2.8221	3.1808	2.6521	3.8339	1.7647
C14	3.9831	4.8075	4.3182	4.2821	1.5472	2.2118	2.1974	2.1973	2.6177	2.8889	2.8257	1.5518	2.1797		1.1073	1.5465	2.2025	2.1981	2.2015	2.1719
H15	4.2173	4.9063	4.7954	4.4211	2.1604	2.5130	2.5200	3.0890	2.7948	3.1576	2.5494	2.1606	3.0756	1.1073		2.1581	2.5112	3.0883	2.5125	2.5271
C16	5.1082	6.0585	5.3045	5.1999	2.5419	3.5148	2.7623	2.8299	3.9547	4.3382	4.2002	2.5464	2.8221	1.5465	2.1581		1.1021	1.1036	1.1021	2.6805
H17	5.1653	6.1497	5.4343	5.0205	3.5111	4.3778	3.7775	3.8478	4.1971	4.8169	4.3380	2.7863	3.1808	2.2025	2.5112	1.1021		1.7796	1.7814	2.4588
H18	5.3087	6.3148	5.2746	5.4545	2.8207	3.8505	3.1319	2.6611	4.3140	4.6062	4.7998	2.8252	2.6521	2.1981	3.0883	1.1036	1.7796		1.7788	3.0310
H19	6.0689	6.9603	6.3148	6.1971	2.7811	3.7863	2.5447	3.1720	4.7954	5.0633	4.9064	3.5152	3.8339	2.2015	2.5125	1.1021	1.7814	1.7788		3.7065
H20	2.7609	3.7793	3.1141	2.5773	3.5141	3.8860	4.3481	3.8083	2.1659	3.0840	2.5379	1.1058	1.7647	2.1719	2.5271	2.6805	2.4588	3.0310	3.7065

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	109.090	C1	C9	H11	109.385
C1	C9	C12	112.913	H2	C1	H3	107.640
H2	C1	H4	107.664	H2	C1	C9	111.452
H3	C1	H4	107.405	H3	C1	C9	111.231
H4	C1	C9	111.252	C5	C14	C12	112.605
C5	C14	H15	107.799	C5	C14	C16	110.501
H6	C5	H7	107.454	H6	C5	H8	107.685
H6	C5	C14	112.198	H7	C5	H8	107.489
H7	C5	C14	110.963	H8	C5	C14	110.845
C9	C12	H13	109.318	C9	C12	C14	115.423
C9	C12	H20	108.461	H10	C9	H11	106.051
H10	C9	C12	110.007	H11	C9	C12	109.162
C12	C14	H15	107.507	C12	C14	C16	110.548
H13	C12	C14	108.977	H13	C12	H20	105.771
C14	C12	H20	108.454	C14	C16	H17	111.416
C14	C16	H18	110.978	C14	C16	H19	111.344
H15	C14	C16	107.674	H17	C16	H18	107.568
H17	C16	H19	107.844	H18	C16	H19	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	H	0.093
3	H	0.098
4	H	0.098
5	C	-0.345
6	H	0.098
7	H	0.092
8	H	0.095
9	C	-0.138
10	H	0.082
11	H	0.075
12	C	-0.107
13	H	0.069
14	C	0.087
15	H	0.048
16	C	-0.354
17	H	0.092
18	H	0.096
19	H	0.091
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	0.034	-0.082	0.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.357	0.024	0.041
y	0.024	-41.914	0.157
z	0.041	0.157	-41.265

Traceless
	x	y	z
x	-0.767	0.024	0.041
y	0.024	-0.103	0.157
z	0.041	0.157	0.870

Polar
3z²-r²	1.741
x²-y²	-0.443
xy	0.024
xz	0.041
yz	0.157

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

	x	y	z
x	11.958	0.019	0.009
y	0.019	9.901	-0.011
z	0.009	-0.011	9.060

<r²> (average value of r²) Å²

<r²>	257.716
(<r²>)^1/2	16.054

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

using model chemistry: BLYP/6-31G(2df,p)

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(2df,p)

States and conformations

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