CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-237.181096
Energy at 298.15K	-237.196178
HF Energy	-237.181096
Nuclear repulsion energy	253.387537

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	2982	40.60
2	A	3087	2972	44.59
3	A	3087	2971	41.37
4	A	3083	2968	80.67
5	A	3080	2965	50.43
6	A	3074	2959	5.86
7	A	3050	2936	26.03
8	A	3024	2911	30.07
9	A	3023	2910	8.21
10	A	3022	2909	47.20
11	A	3017	2905	32.56
12	A	3012	2900	32.23
13	A	2994	2882	19.24
14	A	2985	2874	3.69
15	A	1514	1458	13.80
16	A	1510	1454	3.66
17	A	1506	1450	3.14
18	A	1501	1445	9.29
19	A	1498	1442	1.04
20	A	1496	1440	1.64
21	A	1492	1436	0.39
22	A	1482	1426	0.16
23	A	1424	1371	4.49
24	A	1417	1364	2.08
25	A	1403	1350	6.46
26	A	1397	1345	2.57
27	A	1373	1321	2.74
28	A	1363	1312	0.79
29	A	1334	1284	0.45
30	A	1309	1260	0.89
31	A	1275	1227	1.49
32	A	1205	1160	0.19
33	A	1195	1150	3.17
34	A	1168	1124	2.22
35	A	1080	1040	0.51
36	A	1048	1009	0.13
37	A	1029	991	0.19
38	A	970	934	1.16
39	A	962	926	1.26
40	A	932	897	1.43
41	A	900	866	0.56
42	A	868	836	0.67
43	A	817	786	0.40
44	A	747	719	2.55
45	A	447	430	0.04
46	A	443	426	0.13
47	A	381	367	0.12
48	A	319	307	0.00
49	A	255	246	0.00
50	A	246	237	0.00
51	A	226	218	0.01
52	A	181	174	0.01
53	A	114	110	0.02
54	A	80	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41270.2 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 39726.7 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/Def2TZVPP

A	B	C
0.22116	0.05670	0.04881

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.838	-0.211	0.150
H2	3.671	0.400	-0.203
H3	2.897	-0.253	1.240
H4	2.986	-1.225	-0.226
C5	-1.455	1.374	0.195
H6	-0.748	2.143	-0.118
H7	-2.442	1.668	-0.167
H8	-1.490	1.376	1.288
C9	1.495	0.358	-0.307
H10	1.401	1.385	0.052
H11	1.478	0.414	-1.400
C12	0.305	-0.475	0.171
H13	0.294	-0.495	1.268
C14	-1.071	-0.013	-0.332
H15	-1.020	0.045	-1.425
C16	-2.147	-1.039	0.031
H17	-1.909	-2.025	-0.372
H18	-2.241	-1.138	1.115
H19	-3.124	-0.745	-0.359
H20	0.458	-1.512	-0.146

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		1.0911	1.0922	1.0922	4.5759	4.2978	5.6128	4.7475	1.5278	2.1494	2.1547	2.5469	2.7933	3.9434	4.1752	5.0551	5.1084	5.2524	6.0072	2.7285
H2	1.0911		1.7625	1.7628	5.2324	4.7513	6.2428	5.4594	2.1783	2.4873	2.4984	3.4977	3.7904	4.7613	4.8605	5.9980	6.0858	6.2492	6.8920	3.7386
H3	1.0922	1.7625		1.7615	4.7623	4.5690	5.8460	4.6800	2.1752	2.5166	3.0707	2.8128	2.6150	4.2749	4.7476	5.2468	5.3699	5.2155	6.2492	3.0750
H4	1.0922	1.7628	1.7615		5.1627	5.0301	6.1511	5.3938	2.1758	3.0664	2.5175	2.8126	3.1649	4.2359	4.3706	5.1435	4.9621	5.3976	6.1302	2.5457
C5	4.5759	5.2324	4.7623	5.1627		1.0901	1.0916	1.0935	3.1602	2.8598	3.4735	2.5523	2.7747	1.5316	2.1396	2.5156	3.4756	2.7885	2.7535	3.4787
H6	4.2978	4.7513	4.5690	5.0301	1.0901		1.7593	1.7642	2.8735	2.2857	3.0968	2.8365	3.1563	2.1899	2.4867	3.4792	4.3340	3.8098	3.7473	3.8487
H7	5.6128	6.2428	5.8460	6.1511	1.0916	1.7593		1.7630	4.1517	3.8597	4.2961	3.5001	3.7707	2.1750	2.4975	2.7304	3.7372	3.0921	2.5153	4.3036
H8	4.7475	5.4594	4.6800	5.3938	1.0935	1.7642	1.7630		3.5341	3.1439	4.1178	2.8096	2.5848	2.1740	3.0582	2.8013	3.8081	2.6302	3.1439	3.7672
C9	1.5278	2.1783	2.1752	2.1758	3.1602	2.8735	4.1517	3.5341		1.0925	1.0947	1.5295	2.1564	2.5930	2.7706	3.9160	4.1556	4.2687	4.7492	2.1439
H10	2.1494	2.4873	2.5166	3.0664	2.8598	2.2857	3.8597	3.1439	1.0925		1.7489	2.1627	2.4979	2.8660	3.1373	4.2980	4.7715	4.5570	5.0185	3.0532
H11	2.1547	2.4984	3.0707	2.5175	3.4735	3.0968	4.2961	4.1178	1.0947	1.7489		2.1529	3.0568	2.7964	2.5252	4.1594	4.2979	4.7504	4.8581	2.5136
C12	2.5469	3.4977	2.8128	2.8126	2.5523	2.8365	3.5001	2.8096	1.5295	2.1627	2.1529		1.0965	1.5361	2.1390	2.5203	2.7565	2.7952	3.4799	1.0951
H13	2.7933	3.7904	2.6150	3.1649	2.7747	3.1563	3.7707	2.5848	2.1564	2.4979	3.0568	1.0965		2.1568	3.0445	2.7901	3.1434	2.6195	3.7930	1.7496
C14	3.9434	4.7613	4.2749	4.2359	1.5316	2.1899	2.1750	2.1740	2.5930	2.8660	2.7964	1.5361	2.1568		1.0964	1.5310	2.1803	2.1749	2.1797	2.1494
H15	4.1752	4.8605	4.7476	4.3706	2.1396	2.4867	2.4975	3.0582	2.7706	3.1373	2.5252	2.1390	3.0445	1.0964		2.1371	2.4869	3.0573	2.4872	2.4989
C16	5.0551	5.9980	5.2468	5.1435	2.5156	3.4792	2.7304	2.8013	3.9160	4.2980	4.1594	2.5203	2.7901	1.5310	2.1371		1.0917	1.0932	1.0916	2.6540
H17	5.1084	6.0858	5.3699	4.9621	3.4756	4.3340	3.7372	3.8081	4.1556	4.7715	4.2979	2.7565	3.1434	2.1803	2.4869	1.0917		1.7637	1.7648	2.4323
H18	5.2524	6.2492	5.2155	5.3976	2.7885	3.8098	3.0921	2.6302	4.2687	4.5570	4.7504	2.7952	2.6195	2.1749	3.0573	1.0932	1.7637		1.7630	3.0029
H19	6.0072	6.8920	6.2492	6.1302	2.7535	3.7473	2.5153	3.1439	4.7492	5.0185	4.8581	3.4799	3.7930	2.1797	2.4872	1.0916	1.7648	1.7630		3.6691
H20	2.7285	3.7386	3.0750	2.5457	3.4787	3.8487	4.3036	3.7672	2.1439	3.0532	2.5136	1.0951	1.7496	2.1494	2.4989	2.6540	2.4323	3.0029	3.6691

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	109.089	C1	C9	H11	109.381
C1	C9	C12	112.824	H2	C1	H3	107.658
H2	C1	H4	107.686	H2	C1	C9	111.465
H3	C1	H4	107.488	H3	C1	C9	111.155
H4	C1	C9	111.199	C5	C14	C12	112.607
C5	C14	H15	107.859	C5	C14	C16	110.449
H6	C5	H7	107.488	H6	C5	H8	107.779
H6	C5	C14	112.194	H7	C5	H8	107.571
H7	C5	C14	110.903	H8	C5	C14	110.713
C9	C12	H13	109.294	C9	C12	C14	115.525
C9	C12	H20	108.406	H10	C9	H11	106.182
H10	C9	C12	110.022	H11	C9	C12	109.124
C12	C14	H15	107.511	C12	C14	C16	110.510
H13	C12	C14	108.875	H13	C12	H20	105.934
C14	C12	H20	108.379	C14	C16	H17	111.372
C14	C16	H18	110.845	C14	C16	H19	111.326
H15	C14	C16	107.702	H17	C16	H18	107.657
H17	C16	H19	107.868	H18	C16	H19	107.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.263
2	H	0.082
3	H	0.073
4	H	0.073
5	C	-0.272
6	H	0.079
7	H	0.078
8	H	0.069
9	C	-0.085
10	H	0.055
11	H	0.049
12	C	-0.096
13	H	0.046
14	C	0.075
15	H	0.024
16	C	-0.266
17	H	0.077
18	H	0.070
19	H	0.078
20	H	0.053

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

	x	y	z	Total
	0.020	0.043	-0.129	0.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.201	0.082	0.061
y	0.082	-42.748	0.227
z	0.061	0.227	-41.946

Traceless
	x	y	z
x	-0.854	0.082	0.061
y	0.082	-0.174	0.227
z	0.061	0.227	1.028

Polar
3z²-r²	2.057
x²-y²	-0.453
xy	0.082
xz	0.061
yz	0.227

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

	x	y	z
x	12.946	0.013	0.008
y	0.013	10.931	-0.047
z	0.008	-0.047	9.988

<r²> (average value of r²) Å²

<r²>	253.742
(<r²>)^1/2	15.929

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

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