CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-235.451199
Energy at 298.15K	-235.466664
HF Energy	-235.451199
Nuclear repulsion energy	254.234203

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	2917	62.23
2	A	3210	2904	130.36
3	A	3208	2902	119.44
4	A	3207	2901	72.53
5	A	3204	2898	23.12
6	A	3195	2890	5.39
7	A	3180	2877	12.07
8	A	3156	2855	9.03
9	A	3151	2850	43.79
10	A	3149	2848	44.72
11	A	3144	2844	53.89
12	A	3142	2843	26.81
13	A	3127	2829	17.48
14	A	3120	2822	4.67
15	A	1629	1474	12.59
16	A	1626	1471	2.10
17	A	1620	1466	2.33
18	A	1614	1460	7.75
19	A	1614	1460	0.52
20	A	1610	1456	1.58
21	A	1607	1454	0.66
22	A	1599	1447	0.07
23	A	1545	1398	3.12
24	A	1537	1390	3.08
25	A	1533	1387	3.79
26	A	1527	1381	3.47
27	A	1490	1348	1.88
28	A	1477	1336	0.57
29	A	1438	1301	0.44
30	A	1413	1279	2.29
31	A	1377	1245	1.58
32	A	1305	1181	0.11
33	A	1288	1165	2.99
34	A	1257	1137	1.87
35	A	1155	1045	0.22
36	A	1116	1009	0.04
37	A	1099	994	0.11
38	A	1037	938	0.54
39	A	1030	932	0.99
40	A	1000	905	0.78
41	A	958	867	0.55
42	A	928	839	0.39
43	A	865	782	0.22
44	A	795	719	1.65
45	A	478	432	0.03
46	A	472	427	0.09
47	A	403	365	0.09
48	A	341	308	0.00
49	A	273	247	0.00
50	A	262	237	0.00
51	A	238	216	0.00
52	A	193	175	0.01
53	A	116	105	0.01
54	A	76	69	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43679.3 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 39512.3 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 HF/daug-cc-pVTZ

A	B	C
0.22247	0.05702	0.04904

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.832	-0.214	0.145
H2	3.657	0.402	-0.193
H3	2.892	-0.282	1.226
H4	2.978	-1.212	-0.256
C5	-1.455	1.370	0.193
H6	-0.761	2.137	-0.128
H7	-2.440	1.654	-0.161
H8	-1.480	1.378	1.279
C9	1.492	0.367	-0.295
H10	1.405	1.378	0.086
H11	1.474	0.445	-1.379
C12	0.305	-0.475	0.169
H13	0.293	-0.508	1.257
C14	-1.068	-0.013	-0.332
H15	-1.022	0.044	-1.418
C16	-2.142	-1.039	0.032
H17	-1.906	-2.016	-0.375
H18	-2.230	-1.142	1.109
H19	-3.112	-0.744	-0.352
H20	0.462	-1.499	-0.161

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		1.0840	1.0850	1.0849	4.5707	4.3028	5.6015	4.7347	1.5257	2.1390	2.1455	2.5407	2.7878	3.9346	4.1667	5.0430	5.0963	5.2364	5.9883	2.7130
H2	1.0840		1.7517	1.7521	5.2173	4.7473	6.2244	5.4326	2.1681	2.4704	2.4853	3.4840	3.7753	4.7457	4.8497	5.9795	6.0693	6.2246	6.8674	3.7179
H3	1.0850	1.7517		1.7515	4.7641	4.5863	5.8399	4.6774	2.1673	2.5037	3.0544	2.8016	2.6097	4.2646	4.7347	5.2287	5.3478	5.1957	6.2253	3.0511
H4	1.0849	1.7521	1.7515		5.1496	5.0210	6.1296	5.3793	2.1682	3.0492	2.5039	2.8048	3.1614	4.2206	4.3502	5.1305	4.9517	5.3848	6.1085	2.5337
C5	4.5707	5.2173	4.7641	5.1496		1.0825	1.0843	1.0862	3.1510	2.8619	3.4503	2.5504	2.7775	1.5294	2.1311	2.5105	3.4634	2.7843	2.7411	3.4690
H6	4.3028	4.7473	4.5863	5.0210	1.0825		1.7471	1.7529	2.8701	2.3053	3.0695	2.8370	3.1662	2.1812	2.4718	3.4665	4.3151	3.7999	3.7250	3.8363
H7	5.6015	6.2244	5.8399	6.1296	1.0843	1.7471		1.7521	4.1392	3.8627	4.2733	3.4894	3.7617	2.1654	2.4863	2.7160	3.7146	3.0777	2.4975	4.2851
H8	4.7347	5.4326	4.6774	5.3793	1.0862	1.7529	1.7521		3.5120	3.1221	4.0818	2.8024	2.5885	2.1680	3.0433	2.7989	3.7996	2.6345	3.1345	3.7581
C9	1.5257	2.1681	2.1673	2.1682	3.1510	2.8701	4.1392	3.5120		1.0843	1.0869	1.5274	2.1478	2.5883	2.7716	3.9096	4.1513	4.2549	4.7362	2.1351
H10	2.1390	2.4704	2.5037	3.0492	2.8619	2.3053	3.8627	3.1221	1.0843		1.7385	2.1568	2.4831	2.8683	3.1511	4.2923	4.7644	4.5402	5.0098	3.0376
H11	2.1455	2.4853	3.0544	2.5039	3.4503	3.0695	4.2733	4.0818	1.0869	1.7385		2.1469	3.0418	2.7869	2.5275	4.1549	4.3001	4.7361	4.8473	2.5071
C12	2.5407	3.4840	2.8016	2.8048	2.5504	2.8370	3.4894	2.8024	1.5274	2.1568	2.1469		1.0886	1.5332	2.1327	2.5145	2.7497	2.7851	3.4669	1.0870
H13	2.7878	3.7753	2.6097	3.1614	2.7775	3.1662	3.7617	2.5885	2.1478	2.4831	3.0418	1.0886		2.1500	3.0311	2.7764	3.1263	2.6056	3.7729	1.7382
C14	3.9346	4.7457	4.2646	4.2206	1.5294	2.1812	2.1654	2.1680	2.5883	2.8683	2.7869	1.5332	2.1500		1.0882	1.5288	2.1719	2.1686	2.1706	2.1401
H15	4.1667	4.8497	4.7347	4.3502	2.1311	2.4718	2.4863	3.0433	2.7716	3.1511	2.5275	2.1327	3.0311	1.0882		2.1283	2.4732	3.0422	2.4754	2.4827
C16	5.0430	5.9795	5.2287	5.1305	2.5105	3.4665	2.7160	2.7989	3.9096	4.2923	4.1549	2.5145	2.7764	1.5288	2.1283		1.0843	1.0860	1.0843	2.6513
H17	5.0963	6.0693	5.3478	4.9517	3.4634	4.3151	3.7146	3.7996	4.1513	4.7644	4.3001	2.7497	3.1263	2.1719	2.4732	1.0843		1.7528	1.7527	2.4341
H18	5.2364	6.2246	5.1957	5.3848	2.7843	3.7999	3.0777	2.6345	4.2549	4.5402	4.7361	2.7851	2.6056	2.1686	3.0422	1.0860	1.7528		1.7522	2.9987
H19	5.9883	6.8674	6.2253	6.1085	2.7411	3.7250	2.4975	3.1345	4.7362	5.0098	4.8473	3.4669	3.7729	2.1706	2.4754	1.0843	1.7527	1.7522		3.6581
H20	2.7130	3.7179	3.0511	2.5337	3.4690	3.8363	4.2851	3.7581	2.1351	3.0376	2.5071	1.0870	1.7382	2.1401	2.4827	2.6513	2.4341	2.9987	3.6581

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	108.903	C1	C9	H11	109.266
C1	C9	C12	112.643	H2	C1	H3	107.724
H2	C1	H4	107.768	H2	C1	C9	111.232
H3	C1	H4	107.645	H3	C1	C9	111.109
H4	C1	C9	111.192	C5	C14	C12	112.761
C5	C14	H15	107.807	C5	C14	C16	110.347
H6	C5	H7	107.472	H6	C5	H8	107.861
H6	C5	C14	112.119	H7	C5	H8	107.652
H7	C5	C14	110.726	H8	C5	C14	110.826
C9	C12	H13	109.223	C9	C12	C14	115.491
C9	C12	H20	108.326	H10	C9	H11	106.393
H10	C9	C12	110.184	H11	C9	C12	109.255
C12	C14	H15	107.680	C12	C14	C16	110.406
H13	C12	C14	109.002	H13	C12	H20	106.062
C14	C12	H20	108.322	C14	C16	H17	111.299
C14	C16	H18	110.931	C14	C16	H19	111.193
H15	C14	C16	107.637	H17	C16	H18	107.733
H17	C16	H19	107.841	H18	C16	H19	107.677

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.266
2	H	0.275
3	H	0.406
4	H	0.398
5	C	-1.723
6	H	0.344
7	H	0.321
8	H	0.365
9	C	-0.489
10	H	0.300
11	H	0.328
12	C	-0.636
13	H	0.343
14	C	0.841
15	H	0.324
16	C	-1.545
17	H	0.369
18	H	0.405
19	H	0.309
20	H	0.332

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

	x	y	z	Total
	0.020	0.045	-0.125	0.135
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.098	0.084	0.061
y	0.084	-42.520	0.236
z	0.061	0.236	-41.606

Traceless
	x	y	z
x	-1.035	0.084	0.061
y	0.084	-0.168	0.236
z	0.061	0.236	1.203

Polar
3z²-r²	2.405
x²-y²	-0.578
xy	0.084
xz	0.061
yz	0.236

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

	x	y	z
x	12.144	0.008	0.007
y	0.008	10.415	-0.058
z	0.007	-0.058	9.534

<r²> (average value of r²) Å²

<r²>	252.343
(<r²>)^1/2	15.885

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

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

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