CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-236.880584
Energy at 298.15K	-236.895702
HF Energy	-236.880584
Nuclear repulsion energy	254.553652

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3000	37.64
2	A	3115	2994	32.92
3	A	3113	2992	38.67
4	A	3108	2988	60.45
5	A	3105	2984	54.91
6	A	3099	2979	7.46
7	A	3073	2953	27.04
8	A	3044	2926	12.29
9	A	3039	2921	35.23
10	A	3037	2918	30.70
11	A	3032	2914	41.88
12	A	3031	2913	23.26
13	A	3012	2895	20.13
14	A	3004	2887	3.64
15	A	1506	1447	15.97
16	A	1502	1444	3.64
17	A	1499	1440	3.30
18	A	1494	1436	10.99
19	A	1489	1431	1.39
20	A	1487	1429	1.40
21	A	1482	1424	0.44
22	A	1471	1414	0.18
23	A	1414	1359	5.47
24	A	1409	1354	3.42
25	A	1398	1344	4.25
26	A	1395	1340	9.28
27	A	1368	1315	1.43
28	A	1355	1303	0.44
29	A	1328	1277	0.35
30	A	1297	1247	0.31
31	A	1269	1220	1.55
32	A	1204	1157	0.79
33	A	1200	1154	2.00
34	A	1176	1131	2.10
35	A	1097	1054	0.41
36	A	1065	1024	0.31
37	A	1029	989	0.11
38	A	978	940	3.44
39	A	969	931	0.48
40	A	925	889	1.98
41	A	910	875	0.46
42	A	863	830	1.04
43	A	829	797	0.62
44	A	743	714	3.17
45	A	446	429	0.05
46	A	439	422	0.18
47	A	378	364	0.11
48	A	319	307	0.01
49	A	257	247	0.00
50	A	247	238	0.00
51	A	228	219	0.01
52	A	179	172	0.01
53	A	115	111	0.02
54	A	83	79	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41388.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 39778.0 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 HSEh1PBE/cc-pVTZ

A	B	C
0.22309	0.05747	0.04946

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.813	-0.212	0.152
H2	3.647	0.404	-0.190
H3	2.866	-0.268	1.242
H4	2.964	-1.222	-0.237
C5	-1.425	1.367	0.196
H6	-0.708	2.128	-0.117
H7	-2.411	1.675	-0.161
H8	-1.454	1.363	1.289
C9	1.479	0.357	-0.303
H10	1.378	1.379	0.070
H11	1.464	0.425	-1.396
C12	0.300	-0.484	0.161
H13	0.286	-0.517	1.257
C14	-1.064	-0.013	-0.336
H15	-1.018	0.046	-1.430
C16	-2.140	-1.023	0.036
H17	-1.912	-2.012	-0.367
H18	-2.223	-1.116	1.123
H19	-3.117	-0.719	-0.346
H20	0.454	-1.517	-0.172

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		1.0914	1.0926	1.0926	4.5237	4.2367	5.5633	4.6891	1.5198	2.1447	2.1497	2.5280	2.7751	3.9127	4.1529	5.0206	5.0834	5.2080	5.9726	2.7155
H2	1.0914		1.7641	1.7644	5.1773	4.6845	6.1896	5.3972	2.1711	2.4832	2.4938	3.4804	3.7731	4.7313	4.8399	5.9644	6.0641	6.2039	6.8581	3.7262
H3	1.0926	1.7641		1.7625	4.7098	4.5121	5.7951	4.6178	2.1673	2.5099	3.0660	2.7923	2.5913	4.2419	4.7242	5.2036	5.3344	5.1599	6.2058	3.0616
H4	1.0926	1.7644	1.7625		5.1141	4.9717	6.1059	5.3412	2.1678	3.0620	2.5106	2.7923	3.1461	4.2060	4.3451	5.1147	4.9412	5.3627	6.1021	2.5277
C5	4.5237	5.1773	4.7098	5.1141		1.0910	1.0920	1.0940	3.1156	2.8063	3.4304	2.5310	2.7583	1.5226	2.1347	2.4996	3.4602	2.7686	2.7398	3.4619
H6	4.2367	4.6845	4.5121	4.9717	1.0910		1.7621	1.7662	2.8208	2.2244	3.0418	2.8134	3.1422	2.1810	2.4812	3.4640	4.3185	3.7889	3.7360	3.8257
H7	5.5633	6.1896	5.7951	6.1059	1.0920	1.7621		1.7648	4.1098	3.8073	4.2545	3.4805	3.7538	2.1667	2.4916	2.7186	3.7264	3.0784	2.5030	4.2888
H8	4.6891	5.3972	4.6178	5.3412	1.0940	1.7662	1.7648		3.4860	3.0837	4.0748	2.7860	2.5622	2.1647	3.0531	2.7802	3.7867	2.6007	3.1257	3.7507
C9	1.5198	2.1711	2.1673	2.1678	3.1156	2.8208	4.1098	3.4860		1.0934	1.0952	1.5205	2.1494	2.5699	2.7574	3.8880	4.1373	4.2317	4.7205	2.1395
H10	2.1447	2.4832	2.5099	3.0620	2.8063	2.2244	3.8073	3.0837	1.0934		1.7512	2.1548	2.4896	2.8401	3.1258	4.2601	4.7455	4.5060	4.9781	3.0497
H11	2.1497	2.4938	3.0660	2.5106	3.4304	3.0418	4.2545	4.0748	1.0952	1.7512		2.1455	3.0516	2.7756	2.5107	4.1395	4.2893	4.7235	4.8369	2.5074
C12	2.5280	3.4804	2.7923	2.7923	2.5310	2.8134	3.4805	2.7860	1.5205	2.1548	2.1455		1.0972	1.5259	2.1326	2.5018	2.7399	2.7731	3.4622	1.0958
H13	2.7751	3.7731	2.5913	3.1461	2.7583	3.1422	3.7538	2.5622	2.1494	2.4896	3.0516	1.0972		2.1483	3.0398	2.7628	3.1154	2.5831	3.7672	1.7523
C14	3.9127	4.7313	4.2419	4.2060	1.5226	2.1810	2.1667	2.1647	2.5699	2.8401	2.7756	1.5259	2.1483		1.0970	1.5221	2.1720	2.1655	2.1712	2.1428
H15	4.1529	4.8399	4.7242	4.3451	2.1347	2.4812	2.4916	3.0531	2.7574	3.1258	2.5107	2.1326	3.0398	1.0970		2.1337	2.4831	3.0532	2.4836	2.4878
C16	5.0206	5.9644	5.2036	5.1147	2.4996	3.4640	2.7186	2.7802	3.8880	4.2601	4.1395	2.5018	2.7628	1.5221	2.1337		1.0922	1.0937	1.0921	2.6488
H17	5.0834	6.0641	5.3344	4.9412	3.4602	4.3185	3.7264	3.7867	4.1373	4.7455	4.2893	2.7399	3.1154	2.1720	2.4831	1.0922		1.7654	1.7672	2.4254
H18	5.2080	6.2039	5.1599	5.3627	2.7686	3.7889	3.0784	2.6007	4.2317	4.5060	4.7235	2.7731	2.5831	2.1655	3.0532	1.0937	1.7654		1.7647	3.0004
H19	5.9726	6.8581	6.2058	6.1021	2.7398	3.7360	2.5030	3.1257	4.7205	4.9781	4.8369	3.4622	3.7672	2.1712	2.4836	1.0921	1.7672	1.7647		3.6629
H20	2.7155	3.7262	3.0616	2.5277	3.4619	3.8257	4.2888	3.7507	2.1395	3.0497	2.5074	1.0958	1.7523	2.1428	2.4878	2.6488	2.4254	3.0004	3.6629

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	109.226	C1	C9	H11	109.516
C1	C9	C12	112.506	H2	C1	H3	107.752
H2	C1	H4	107.777	H2	C1	C9	111.439
H3	C1	H4	107.526	H3	C1	C9	111.068
H4	C1	C9	111.102	C5	C14	C12	112.246
C5	C14	H15	108.054	C5	C14	C16	110.367
H6	C5	H7	107.643	H6	C5	H8	107.863
H6	C5	C14	112.070	H7	C5	H8	107.667
H7	C5	C14	110.853	H8	C5	C14	110.571
C9	C12	H13	109.324	C9	C12	C14	115.039
C9	C12	H20	108.632	H10	C9	H11	106.294
H10	C9	C12	109.971	H11	C9	C12	109.136
C12	C14	H15	107.675	C12	C14	C16	110.332
H13	C12	C14	108.870	H13	C12	H20	106.080
C14	C12	H20	108.519	C14	C16	H17	111.304
C14	C16	H18	110.697	C14	C16	H19	111.248
H15	C14	C16	108.010	H17	C16	H18	107.740
H17	C16	H19	108.013	H18	C16	H19	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.301
2	H	0.098
3	H	0.091
4	H	0.091
5	C	-0.293
6	H	0.096
7	H	0.094
8	H	0.087
9	C	-0.166
10	H	0.089
11	H	0.084
12	C	-0.132
13	H	0.076
14	C	-0.047
15	H	0.078
16	C	-0.294
17	H	0.092
18	H	0.087
19	H	0.093
20	H	0.078

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

	x	y	z	Total
	0.019	0.041	-0.121	0.129
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.601	0.071	0.062
y	0.071	-42.224	0.220
z	0.062	0.220	-41.464

Traceless
	x	y	z
x	-0.757	0.071	0.062
y	0.071	-0.192	0.220
z	0.062	0.220	0.949

Polar
3z²-r²	1.898
x²-y²	-0.377
xy	0.071
xz	0.062
yz	0.220

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

	x	y	z
x	12.698	0.009	0.012
y	0.009	10.722	-0.054
z	0.012	-0.054	9.786

<r²> (average value of r²) Å²

<r²>	250.639
(<r²>)^1/2	15.832

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

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