CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-237.174967
Energy at 298.15K	-237.190072
Nuclear repulsion energy	253.380922

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	2990	42.19
2	A	3084	2981	46.01
3	A	3083	2980	43.00
4	A	3080	2977	84.91
5	A	3077	2974	49.91
6	A	3071	2968	5.82
7	A	3047	2945	26.45
8	A	3021	2920	31.98
9	A	3020	2919	20.26
10	A	3020	2919	34.62
11	A	3015	2914	31.87
12	A	3010	2909	31.41
13	A	2992	2892	18.76
14	A	2983	2884	3.45
15	A	1515	1464	13.07
16	A	1511	1460	3.61
17	A	1507	1456	2.99
18	A	1502	1452	8.97
19	A	1498	1448	1.00
20	A	1496	1446	1.58
21	A	1492	1442	0.36
22	A	1482	1432	0.16
23	A	1424	1376	4.36
24	A	1417	1370	2.02
25	A	1402	1355	6.23
26	A	1396	1350	2.48
27	A	1373	1327	2.79
28	A	1362	1317	0.84
29	A	1334	1289	0.44
30	A	1309	1265	0.95
31	A	1275	1232	1.53
32	A	1205	1165	0.20
33	A	1194	1154	3.19
34	A	1168	1129	2.24
35	A	1079	1043	0.54
36	A	1047	1012	0.13
37	A	1029	994	0.21
38	A	969	937	1.11
39	A	961	929	1.35
40	A	931	900	1.49
41	A	899	869	0.55
42	A	868	839	0.71
43	A	816	788	0.43
44	A	746	721	2.61
45	A	447	432	0.05
46	A	442	428	0.14
47	A	381	368	0.12
48	A	319	308	0.00
49	A	255	246	0.00
50	A	246	238	0.00
51	A	225	218	0.01
52	A	181	175	0.01
53	A	114	110	0.02
54	A	81	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41245.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 39867.4 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/cc-pVTZ

A	B	C
0.22113	0.05669	0.04881

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.839	-0.210	0.152
H2	3.672	0.400	-0.201
H3	2.897	-0.249	1.242
H4	2.989	-1.225	-0.221
C5	-1.453	1.375	0.195
H6	-0.743	2.142	-0.115
H7	-2.438	1.673	-0.168
H8	-1.489	1.377	1.288
C9	1.496	0.356	-0.309
H10	1.400	1.384	0.047
H11	1.480	0.409	-1.402
C12	0.305	-0.477	0.169
H13	0.294	-0.498	1.266
C14	-1.072	-0.013	-0.332
H15	-1.022	0.046	-1.425
C16	-2.150	-1.038	0.032
H17	-1.915	-2.024	-0.373
H18	-2.242	-1.138	1.116
H19	-3.127	-0.742	-0.355
H20	0.457	-1.514	-0.149

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		1.0910	1.0921	1.0921	4.5750	4.2939	5.6117	4.7477	1.5285	2.1496	2.1550	2.5483	2.7923	3.9456	4.1789	5.0588	5.1149	5.2541	6.0107	2.7320
H2	1.0910		1.7622	1.7625	5.2312	4.7472	6.2407	5.4596	2.1788	2.4877	2.4986	3.4989	3.7900	4.7632	4.8638	6.0013	6.0917	6.2507	6.8951	3.7413
H3	1.0921	1.7622		1.7612	4.7594	4.5622	5.8431	4.6780	2.1758	2.5171	3.0710	2.8146	2.6145	4.2759	4.7499	5.2497	5.3767	5.2165	6.2512	3.0801
H4	1.0921	1.7625	1.7612		5.1637	5.0284	6.1526	5.3949	2.1764	3.0666	2.5181	2.8141	3.1625	4.2398	4.3770	5.1491	4.9709	5.4001	6.1365	2.5497
C5	4.5750	5.2312	4.7594	5.1637		1.0900	1.0915	1.0934	3.1602	2.8569	3.4767	2.5532	2.7759	1.5323	2.1397	2.5170	3.4767	2.7908	2.7541	3.4798
H6	4.2939	4.7472	4.5622	5.0284	1.0900		1.7590	1.7639	2.8713	2.2797	3.0995	2.8357	3.1551	2.1906	2.4882	3.4806	4.3353	3.8112	3.7489	3.8481
H7	5.6117	6.2407	5.8431	6.1526	1.0915	1.7590		1.7627	4.1508	3.8550	4.2981	3.5011	3.7726	2.1757	2.4966	2.7334	3.7392	3.0970	2.5178	4.3052
H8	4.7477	5.4596	4.6780	5.3949	1.0934	1.7639	1.7627		3.5361	3.1450	4.1222	2.8119	2.5878	2.1744	3.0581	2.8010	3.8084	2.6309	3.1416	3.7693
C9	1.5285	2.1788	2.1758	2.1764	3.1602	2.8713	4.1508	3.5361		1.0924	1.0946	1.5300	2.1566	2.5941	2.7720	3.9181	4.1589	4.2701	4.7512	2.1444
H10	2.1496	2.4877	2.5171	3.0666	2.8569	2.2797	3.8550	3.1450	1.0924		1.7484	2.1631	2.5001	2.8646	3.1350	4.2980	4.7727	4.5577	5.0174	3.0536
H11	2.1550	2.4986	3.0710	2.5181	3.4767	3.0995	4.2981	4.1222	1.0946	1.7484		2.1531	3.0568	2.7995	2.5291	4.1629	4.3013	4.7529	4.8624	2.5123
C12	2.5483	3.4989	2.8146	2.8141	2.5532	2.8357	3.5011	2.8119	1.5300	2.1631	2.1531		1.0964	1.5368	2.1393	2.5219	2.7590	2.7963	3.4813	1.0950
H13	2.7923	3.7900	2.6145	3.1625	2.7759	3.1551	3.7726	2.5878	2.1566	2.5001	3.0568	1.0964		2.1571	3.0445	2.7909	3.1452	2.6200	3.7934	1.7490
C14	3.9456	4.7632	4.2759	4.2398	1.5323	2.1906	2.1757	2.1744	2.5941	2.8646	2.7995	1.5368	2.1571		1.0962	1.5317	2.1809	2.1755	2.1804	2.1503
H15	4.1789	4.8638	4.7499	4.3770	2.1397	2.4882	2.4966	3.0581	2.7720	3.1350	2.5291	2.1393	3.0445	1.0962		2.1374	2.4869	3.0575	2.4883	2.4995
C16	5.0588	6.0013	5.2497	5.1491	2.5170	3.4806	2.7334	2.8010	3.9181	4.2980	4.1629	2.5219	2.7909	1.5317	2.1374		1.0915	1.0931	1.0915	2.6565
H17	5.1149	6.0917	5.3767	4.9709	3.4767	4.3353	3.7392	3.8084	4.1589	4.7727	4.3013	2.7590	3.1452	2.1809	2.4869	1.0915		1.7634	1.7645	2.4362
H18	5.2541	6.2507	5.2165	5.4001	2.7908	3.8112	3.0970	2.6309	4.2701	4.5577	4.7529	2.7963	2.6200	2.1755	3.0575	1.0931	1.7634		1.7627	3.0044
H19	6.0107	6.8951	6.2512	6.1365	2.7541	3.7489	2.5178	3.1416	4.7512	5.0174	4.8624	3.4813	3.7934	2.1804	2.4883	1.0915	1.7645	1.7627		3.6717
H20	2.7320	3.7413	3.0801	2.5497	3.4798	3.8481	4.3052	3.7693	2.1444	3.0536	2.5123	1.0950	1.7490	2.1503	2.4995	2.6565	2.4362	3.0044	3.6717

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	109.078	C1	C9	H11	109.374
C1	C9	C12	112.859	H2	C1	H3	107.646
H2	C1	H4	107.674	H2	C1	C9	111.473
H3	C1	H4	107.482	H3	C1	C9	111.164
H4	C1	C9	111.209	C5	C14	C12	112.591
C5	C14	H15	107.829	C5	C14	C16	110.467
H6	C5	H7	107.477	H6	C5	H8	107.772
H6	C5	C14	112.211	H7	C5	H8	107.563
H7	C5	C14	110.924	H8	C5	C14	110.700
C9	C12	H13	109.284	C9	C12	C14	115.535
C9	C12	H20	108.418	H10	C9	H11	106.158
H10	C9	C12	110.032	H11	C9	C12	109.117
C12	C14	H15	107.503	C12	C14	C16	110.549
H13	C12	C14	108.857	H13	C12	H20	105.900
C14	C12	H20	108.415	C14	C16	H17	111.382
C14	C16	H18	110.853	C14	C16	H19	111.337
H15	C14	C16	107.698	H17	C16	H18	107.649
H17	C16	H19	107.860	H18	C16	H19	107.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.306	-0.279
2	H	0.097	0.058
3	H	0.090	0.060
4	H	0.089	0.063
5	C	-0.300	-0.381
6	H	0.094	0.066
7	H	0.093	0.085
8	H	0.084	0.092
9	C	-0.157	0.220
10	H	0.087	-0.024
11	H	0.081	-0.040
12	C	-0.128	-0.211
13	H	0.073	0.043
14	C	-0.015	0.395
15	H	0.076	-0.043
16	C	-0.303	-0.413
17	H	0.090	0.083
18	H	0.085	0.089
19	H	0.092	0.096
20	H	0.078	0.039

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

	x	y	z	Total
	0.020	0.044	-0.125	0.134
CHELPG
AIM
ESP	0.001	0.030	-0.092	0.097

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.123	0.077	0.059
y	0.077	-42.678	0.222
z	0.059	0.222	-41.907

Traceless
	x	y	z
x	-0.831	0.077	0.059
y	0.077	-0.163	0.222
z	0.059	0.222	0.993

Polar
3z²-r²	1.986
x²-y²	-0.445
xy	0.077
xz	0.059
yz	0.222

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

	x	y	z
x	12.796	0.009	0.015
y	0.009	10.794	-0.058
z	0.015	-0.058	9.876

<r²> (average value of r²) Å²

<r²>	253.718
(<r²>)^1/2	15.929

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

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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