CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-42.355884
Energy at 298.15K	-42.370850
Nuclear repulsion energy	145.407843

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	2989	65.17
2	A	3075	2981	70.78
3	A	3073	2979	131.51
4	A	3072	2978	78.99
5	A	3069	2975	56.88
6	A	3061	2967	6.11
7	A	3040	2947	30.20
8	A	3012	2920	14.00
9	A	3007	2915	25.11
10	A	3005	2913	59.42
11	A	3000	2908	71.56
12	A	2998	2907	24.45
13	A	2981	2890	25.95
14	A	2975	2884	5.71
15	A	1524	1477	14.39
16	A	1519	1473	2.26
17	A	1514	1468	2.53
18	A	1510	1464	9.33
19	A	1506	1460	1.35
20	A	1503	1457	1.36
21	A	1500	1454	0.39
22	A	1489	1444	0.15
23	A	1427	1383	4.46
24	A	1419	1376	2.43
25	A	1407	1364	5.61
26	A	1398	1356	2.05
27	A	1366	1324	2.52
28	A	1351	1310	0.87
29	A	1326	1286	0.80
30	A	1295	1255	2.11
31	A	1266	1227	2.28
32	A	1194	1157	0.08
33	A	1185	1148	3.26
34	A	1157	1121	2.35
35	A	1069	1036	0.46
36	A	1036	1004	0.15
37	A	1018	986	0.19
38	A	960	930	1.36
39	A	953	923	1.05
40	A	921	893	1.30
41	A	889	862	0.73
42	A	857	830	0.59
43	A	805	781	0.31
44	A	736	713	2.41
45	A	439	426	0.03
46	A	433	420	0.10
47	A	373	362	0.16
48	A	313	303	0.00
49	A	251	243	0.00
50	A	242	234	0.00
51	A	222	216	0.02
52	A	177	171	0.00
53	A	111	107	0.02
54	A	77	75	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41093.5 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 39836.0 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 B3LYP/CEP-121G*

A	B	C
0.21722	0.05571	0.04793

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.863	-0.214	0.146
H2	3.701	0.407	-0.197
H3	2.922	-0.278	1.242
H4	3.015	-1.227	-0.252
C5	-1.469	1.385	0.193
H6	-0.762	2.161	-0.127
H7	-2.466	1.681	-0.161
H8	-1.494	1.388	1.293
C9	1.507	0.368	-0.308
H10	1.413	1.396	0.071
H11	1.490	0.442	-1.406
C12	0.306	-0.483	0.164
H13	0.292	-0.514	1.267
C14	-1.083	-0.014	-0.344
H15	-1.036	0.046	-1.444
C16	-2.171	-1.050	0.026
H17	-1.934	-2.042	-0.382
H18	-2.263	-1.152	1.117
H19	-3.155	-0.753	-0.363
H20	0.465	-1.523	-0.166

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		1.0983	1.0991	1.0991	4.6177	4.3431	5.6640	4.7818	1.5443	2.1681	2.1737	2.5717	2.8206	3.9817	4.2189	5.1042	5.1610	5.3004	6.0632	2.7498
H2	1.0983		1.7737	1.7738	5.2757	4.7962	6.2968	5.4925	2.1976	2.5068	2.5202	3.5288	3.8225	4.8051	4.9118	6.0540	6.1476	6.3025	6.9552	3.7683
H3	1.0991	1.7737		1.7725	4.8106	4.6257	5.9017	4.7198	2.1955	2.5393	3.0951	2.8371	2.6406	4.3157	4.7942	5.2925	5.4160	5.2591	6.3029	3.0935
H4	1.0991	1.7738	1.7725		5.2080	5.0761	6.2048	5.4365	2.1962	3.0906	2.5381	2.8402	3.1983	4.2749	4.4103	5.1960	5.0174	5.4526	6.1886	2.5686
C5	4.6177	5.2757	4.8106	5.2080		1.0972	1.0986	1.1003	3.1838	2.8842	3.4933	2.5765	2.8031	1.5472	2.1591	2.5395	3.5063	2.8140	2.7792	3.5099
H6	4.3431	4.7962	4.6257	5.0761	1.0972		1.7700	1.7744	2.8978	2.3147	3.1096	2.8668	3.1952	2.2096	2.5072	3.5098	4.3716	3.8437	3.7780	3.8831
H7	5.6640	6.2968	5.9017	6.2048	1.0986	1.7700		1.7735	4.1860	3.8960	4.3284	3.5309	3.8025	2.1946	2.5225	2.7528	3.7674	3.1142	2.5376	4.3413
H8	4.7818	5.4925	4.7198	5.4365	1.1003	1.7744	1.7735		3.5502	3.1531	4.1337	2.8310	2.6090	2.1942	3.0831	2.8300	3.8431	2.6596	3.1761	3.7996
C9	1.5443	2.1976	2.1955	2.1962	3.1838	2.8978	4.1860	3.5502		1.0992	1.1015	1.5458	2.1749	2.6182	2.8037	3.9554	4.2020	4.3065	4.7946	2.1634
H10	2.1681	2.5068	2.5393	3.0906	2.8842	2.3147	3.8960	3.1531	1.0992		1.7606	2.1830	2.5163	2.8968	3.1806	4.3390	4.8199	4.5928	5.0666	3.0777
H11	2.1737	2.5202	3.0951	2.5381	3.4933	3.1096	4.3284	4.1337	1.1015	1.7606		2.1737	3.0812	2.8213	2.5573	4.2047	4.3531	4.7949	4.9084	2.5394
C12	2.5717	3.5288	2.8371	2.8402	2.5765	2.8668	3.5309	2.8310	1.5458	2.1830	2.1737		1.1032	1.5514	2.1602	2.5441	2.7832	2.8197	3.5105	1.1020
H13	2.8206	3.8225	2.6406	3.1983	2.8031	3.1952	3.8025	2.6090	2.1749	2.5163	3.0812	1.1032		2.1760	3.0703	2.8094	3.1640	2.6373	3.8201	1.7607
C14	3.9817	4.8051	4.3157	4.2749	1.5472	2.2096	2.1946	2.1942	2.6182	2.8968	2.8213	1.5514	2.1760		1.1032	1.5467	2.2001	2.1954	2.1994	2.1687
H15	4.2189	4.9118	4.7942	4.4103	2.1591	2.5072	2.5225	3.0831	2.8037	3.1806	2.5573	2.1602	3.0703	1.1032		2.1565	2.5097	3.0824	2.5094	2.5191
C16	5.1042	6.0540	5.2925	5.1960	2.5395	3.5098	2.7528	2.8300	3.9554	4.3390	4.2047	2.5441	2.8094	1.5467	2.1565		1.0988	1.1000	1.0987	2.6843
H17	5.1610	6.1476	5.4160	5.0174	3.5063	4.3716	3.7674	3.8431	4.2020	4.8199	4.3531	2.7832	3.1640	2.2001	2.5097	1.0988		1.7742	1.7753	2.4641
H18	5.3004	6.3025	5.2591	5.4526	2.8140	3.8437	3.1142	2.6596	4.3065	4.5928	4.7949	2.8197	2.6373	2.1954	3.0824	1.1000	1.7742		1.7736	3.0367
H19	6.0632	6.9552	6.3029	6.1886	2.7792	3.7780	2.5376	3.1761	4.7946	5.0666	4.9084	3.5105	3.8201	2.1994	2.5094	1.0987	1.7753	1.7736		3.7054
H20	2.7498	3.7683	3.0935	2.5686	3.5099	3.8831	4.3413	3.7996	2.1634	3.0777	2.5394	1.1020	1.7607	2.1687	2.5191	2.6843	2.4641	3.0367	3.7054

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	109.039	C1	C9	H11	109.338
C1	C9	C12	112.659	H2	C1	H3	107.643
H2	C1	H4	107.660	H2	C1	C9	111.409
H3	C1	H4	107.484	H3	C1	C9	111.199
H4	C1	C9	111.253	C5	C14	C12	112.508
C5	C14	H15	107.925	C5	C14	C16	110.332
H6	C5	H7	107.432	H6	C5	H8	107.694
H6	C5	C14	112.232	H7	C5	H8	107.515
H7	C5	C14	110.947	H8	C5	C14	110.816
C9	C12	H13	109.241	C9	C12	C14	115.417
C9	C12	H20	108.420	H10	C9	H11	106.258
H10	C9	C12	110.101	H11	C9	C12	109.241
C12	C14	H15	107.730	C12	C14	C16	110.405
H13	C12	C14	108.939	H13	C12	H20	105.962
C14	C12	H20	108.447	C14	C16	H17	111.413
C14	C16	H18	110.964	C14	C16	H19	111.360
H15	C14	C16	107.759	H17	C16	H18	107.594
H17	C16	H19	107.781	H18	C16	H19	107.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.527
2	H	0.168
3	H	0.154
4	H	0.154
5	C	-0.589
6	H	0.170
7	H	0.163
8	H	0.150
9	C	-0.243
10	H	0.147
11	H	0.142
12	C	-0.331
13	H	0.132
14	C	0.117
15	H	0.133
16	C	-0.556
17	H	0.162
18	H	0.150
19	H	0.164
20	H	0.143

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

	x	y	z	Total
	0.022	0.046	-0.128	0.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.151	0.083	0.070
y	0.083	-42.647	0.232
z	0.070	0.232	-41.804

Traceless
	x	y	z
x	-0.925	0.083	0.070
y	0.083	-0.170	0.232
z	0.070	0.232	1.095

Polar
3z²-r²	2.190
x²-y²	-0.504
xy	0.083
xz	0.070
yz	0.232

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

	x	y	z
x	12.471	0.034	0.017
y	0.034	10.618	-0.024
z	0.017	-0.024	9.835

<r²> (average value of r²) Å²

<r²>	213.087
(<r²>)^1/2	14.598

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

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

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