CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.098457
Energy at 298.15K	-237.113647
HF Energy	-237.098457
Nuclear repulsion energy	254.408973

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	2991	37.68
2	A	3121	2985	39.12
3	A	3120	2984	37.04
4	A	3113	2978	97.80
5	A	3112	2977	25.83
6	A	3106	2971	12.64
7	A	3082	2949	22.98
8	A	3056	2923	12.99
9	A	3043	2911	17.10
10	A	3042	2910	45.32
11	A	3041	2909	45.59
12	A	3038	2906	30.79
13	A	3025	2893	18.70
14	A	3016	2885	9.52
15	A	1522	1456	6.63
16	A	1514	1449	10.73
17	A	1510	1445	4.61
18	A	1508	1443	5.27
19	A	1506	1441	6.79
20	A	1495	1430	3.31
21	A	1491	1426	0.76
22	A	1480	1416	0.12
23	A	1426	1364	4.35
24	A	1421	1360	3.50
25	A	1413	1352	4.67
26	A	1405	1344	8.79
27	A	1378	1318	1.72
28	A	1362	1303	0.46
29	A	1338	1279	0.47
30	A	1314	1257	0.22
31	A	1277	1222	1.43
32	A	1212	1159	0.53
33	A	1203	1151	2.24
34	A	1179	1128	2.28
35	A	1098	1051	0.33
36	A	1066	1019	0.19
37	A	1036	991	0.13
38	A	980	937	2.51
39	A	972	930	0.78
40	A	936	895	1.67
41	A	914	874	0.58
42	A	871	834	0.87
43	A	829	793	0.46
44	A	757	724	2.57
45	A	453	434	0.02
46	A	444	425	0.16
47	A	384	368	0.11
48	A	325	311	0.01
49	A	279	267	0.00
50	A	247	237	0.00
51	A	213	204	0.01
52	A	182	174	0.01
53	A	110	105	0.01
54	A	93	89	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41592.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 39787.3 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.22283	0.05750	0.04933

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.816	-0.218	0.145
H2	3.645	0.414	-0.175
H3	2.870	-0.315	1.231
H4	2.967	-1.210	-0.284
C5	-1.415	1.372	0.193
H6	-0.695	2.124	-0.128
H7	-2.399	1.684	-0.158
H8	-1.436	1.369	1.286
C9	1.477	0.364	-0.287
H10	1.376	1.372	0.121
H11	1.457	0.468	-1.376
C12	0.299	-0.495	0.154
H13	0.282	-0.550	1.249
C14	-1.065	-0.015	-0.338
H15	-1.022	0.044	-1.431
C16	-2.150	-1.018	0.040
H17	-1.933	-2.007	-0.367
H18	-2.226	-1.113	1.126
H19	-3.124	-0.704	-0.336
H20	0.458	-1.518	-0.200

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		1.0901	1.0915	1.0915	4.5200	4.2290	5.5597	4.6796	1.5223	2.1453	2.1517	2.5320	2.7838	3.9168	4.1578	5.0309	5.1012	5.2140	5.9799	2.7146
H2	1.0901		1.7633	1.7632	5.1627	4.6645	6.1761	5.3720	2.1709	2.4808	2.4961	3.4824	3.7767	4.7325	4.8474	5.9727	6.0841	6.2040	6.8630	3.7267
H3	1.0915	1.7633		1.7618	4.7201	4.5275	5.8041	4.6234	2.1686	2.5117	3.0662	2.7923	2.5980	4.2469	4.7288	5.2061	5.3369	5.1585	6.2075	3.0507
H4	1.0915	1.7632	1.7618		5.1085	4.9549	6.0985	5.3389	2.1674	3.0599	2.5080	2.7967	3.1614	4.2065	4.3367	5.1307	4.9658	5.3820	6.1129	2.5292
C5	4.5200	5.1627	4.7201	5.1085		1.0897	1.0909	1.0930	3.1002	2.7913	3.3948	2.5346	2.7725	1.5253	2.1342	2.5048	3.4637	2.7749	2.7408	3.4663
H6	4.2290	4.6645	4.5275	4.9549	1.0897		1.7606	1.7654	2.8002	2.2167	2.9880	2.8154	3.1620	2.1808	2.4765	3.4666	4.3193	3.7937	3.7345	3.8211
H7	5.5597	6.1761	5.8041	6.0985	1.0909	1.7606		1.7645	4.0973	3.7979	4.2226	3.4826	3.7632	2.1674	2.4912	2.7210	3.7263	3.0826	2.5025	4.2922
H8	4.6796	5.3720	4.6234	5.3389	1.0930	1.7654	1.7645		3.4599	3.0429	4.0327	2.7868	2.5760	2.1658	3.0512	2.7859	3.7918	2.6096	3.1276	3.7593
C9	1.5223	2.1709	2.1686	2.1674	3.1002	2.8002	4.0973	3.4599		1.0919	1.0938	1.5232	2.1499	2.5713	2.7677	3.8951	4.1547	4.2298	4.7245	2.1421
H10	2.1453	2.4808	2.5117	3.0599	2.7913	2.2167	3.7979	3.0429	1.0919		1.7500	2.1547	2.4816	2.8444	3.1499	4.2594	4.7541	4.4889	4.9767	3.0488
H11	2.1517	2.4961	3.0662	2.5080	3.3948	2.9880	4.2226	4.0327	1.0938	1.7500		2.1468	3.0503	2.7698	2.5161	4.1499	4.3176	4.7246	4.8422	2.5154
C12	2.5320	3.4824	2.7923	2.7967	2.5346	2.8154	3.4826	2.7868	1.5232	2.1547	2.1468		1.0961	1.5283	2.1333	2.5068	2.7465	2.7754	3.4650	1.0944
H13	2.7838	3.7767	2.5980	3.1614	2.7725	3.1620	3.7632	2.5760	2.1499	2.4816	3.0503	1.0961		2.1498	3.0393	2.7558	3.1053	2.5734	3.7604	1.7514
C14	3.9168	4.7325	4.2469	4.2065	1.5253	2.1808	2.1674	2.1658	2.5713	2.8444	2.7698	1.5283	2.1498		1.0952	1.5250	2.1734	2.1672	2.1715	2.1452
H15	4.1578	4.8474	4.7288	4.3367	2.1342	2.4765	2.4912	3.0512	2.7677	3.1499	2.5161	2.1333	3.0393	1.0952		2.1361	2.4839	3.0538	2.4857	2.4798
C16	5.0309	5.9727	5.2061	5.1307	2.5048	3.4666	2.7210	2.7859	3.8951	4.2594	4.1499	2.5068	2.7558	1.5250	2.1361		1.0909	1.0928	1.0909	2.6663
H17	5.1012	6.0841	5.3369	4.9658	3.4637	4.3193	3.7263	3.7918	4.1547	4.7541	4.3176	2.7465	3.1053	2.1734	2.4839	1.0909		1.7646	1.7653	2.4469
H18	5.2140	6.2040	5.1585	5.3820	2.7749	3.7937	3.0826	2.6096	4.2298	4.4889	4.7246	2.7754	2.5734	2.1672	3.0538	1.0928	1.7646		1.7638	3.0212
H19	5.9799	6.8630	6.2075	6.1129	2.7408	3.7345	2.5025	3.1276	4.7245	4.9767	4.8422	3.4650	3.7604	2.1715	2.4857	1.0909	1.7653	1.7638		3.6766
H20	2.7146	3.7267	3.0507	2.5292	3.4663	3.8211	4.2922	3.7593	2.1421	3.0488	2.5154	1.0944	1.7514	2.1452	2.4798	2.6663	2.4469	3.0212	3.6766

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	109.188	C1	C9	H11	109.584
C1	C9	C12	112.491	H2	C1	H3	107.855
H2	C1	H4	107.846	H2	C1	C9	111.332
H3	C1	H4	107.621	H3	C1	C9	111.062
H4	C1	C9	110.964	C5	C14	C12	112.205
C5	C14	H15	107.937	C5	C14	C16	110.404
H6	C5	H7	107.684	H6	C5	H8	107.953
H6	C5	C14	111.931	H7	C5	H8	107.794
H7	C5	C14	110.787	H8	C5	C14	110.533
C9	C12	H13	109.244	C9	C12	C14	114.837
C9	C12	H20	108.732	H10	C9	H11	106.385
H10	C9	C12	109.868	H11	C9	C12	109.139
C12	C14	H15	107.664	C12	C14	C16	110.372
H13	C12	C14	108.887	H13	C12	H20	106.170
C14	C12	H20	108.619	C14	C16	H17	111.289
C14	C16	H18	110.681	C14	C16	H19	111.142
H15	C14	C16	108.104	H17	C16	H18	107.814
H17	C16	H19	108.018	H18	C16	H19	107.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.063
2	H	0.262
3	H	0.266
4	H	0.251
5	C	-1.180
6	H	0.291
7	H	0.220
8	H	0.279
9	C	-0.418
10	H	0.265
11	H	0.240
12	C	-0.396
13	H	0.244
14	C	0.634
15	H	0.319
16	C	-1.317
17	H	0.237
18	H	0.260
19	H	0.255
20	H	0.352

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

	x	y	z	Total
	0.022	0.048	-0.130	0.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.540	0.099	0.088
y	0.099	-42.200	0.226
z	0.088	0.226	-41.336

Traceless
	x	y	z
x	-0.772	0.099	0.088
y	0.099	-0.262	0.226
z	0.088	0.226	1.034

Polar
3z²-r²	2.068
x²-y²	-0.340
xy	0.099
xz	0.088
yz	0.226

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

	x	y	z
x	12.955	-0.010	0.003
y	-0.010	11.078	-0.073
z	0.003	-0.073	10.099

<r²> (average value of r²) Å²

<r²>	250.786
(<r²>)^1/2	15.836

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

using model chemistry: wB97X-D/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H14 (Pentane, 2-methyl-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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