CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-237.096720
Energy at 298.15K	-237.111901
HF Energy	-237.096720
Nuclear repulsion energy	254.379467

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	2991	37.87
2	A	3123	2985	40.16
3	A	3122	2984	35.99
4	A	3115	2978	104.85
5	A	3114	2977	21.43
6	A	3108	2971	12.40
7	A	3084	2948	23.91
8	A	3058	2923	13.04
9	A	3044	2910	20.65
10	A	3044	2910	58.36
11	A	3043	2909	29.89
12	A	3039	2905	31.01
13	A	3027	2894	17.39
14	A	3018	2885	9.61
15	A	1523	1456	6.35
16	A	1516	1449	10.67
17	A	1511	1445	3.06
18	A	1509	1443	6.10
19	A	1508	1442	6.83
20	A	1497	1431	3.19
21	A	1493	1427	0.67
22	A	1482	1417	0.13
23	A	1427	1364	4.55
24	A	1423	1360	3.63
25	A	1414	1352	4.47
26	A	1407	1345	8.51
27	A	1378	1318	1.73
28	A	1363	1303	0.49
29	A	1337	1279	0.48
30	A	1314	1256	0.21
31	A	1277	1221	1.44
32	A	1212	1159	0.57
33	A	1204	1151	2.26
34	A	1180	1128	2.28
35	A	1099	1050	0.36
36	A	1066	1019	0.23
37	A	1036	991	0.14
38	A	980	937	2.57
39	A	972	929	0.79
40	A	936	895	1.77
41	A	914	874	0.60
42	A	872	834	0.91
43	A	829	793	0.48
44	A	760	726	2.70
45	A	453	433	0.03
46	A	444	424	0.15
47	A	384	367	0.12
48	A	324	310	0.01
49	A	280	268	0.00
50	A	245	235	0.00
51	A	210	201	0.01
52	A	182	174	0.00
53	A	109	104	0.01
54	A	94	90	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41614.7 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 39783.7 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 wB97X-D/cc-pVTZ

A	B	C
0.22277	0.05748	0.04932

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.817	-0.218	0.145
H2	3.645	0.414	-0.175
H3	2.870	-0.314	1.231
H4	2.968	-1.210	-0.283
C5	-1.415	1.372	0.193
H6	-0.694	2.124	-0.127
H7	-2.399	1.685	-0.159
H8	-1.436	1.370	1.286
C9	1.478	0.364	-0.287
H10	1.375	1.372	0.120
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	-1.023	0.044	-1.431
C16	-2.150	-1.018	0.040
H17	-1.934	-2.007	-0.367
H18	-2.226	-1.113	1.126
H19	-3.125	-0.705	-0.335
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		1.0902	1.0915	1.0915	4.5205	4.2290	5.5601	4.6804	1.5224	2.1455	2.1519	2.5324	2.7839	3.9173	4.1584	5.0316	5.1020	5.2146	5.9806	2.7152
H2	1.0902		1.7633	1.7632	5.1633	4.6647	6.1765	5.3730	2.1712	2.4812	2.4963	3.4828	3.7771	4.7331	4.8481	5.9734	6.0849	6.2047	6.8638	3.7272
H3	1.0915	1.7633		1.7617	4.7203	4.5271	5.8044	4.6240	2.1688	2.5121	3.0665	2.7928	2.5983	4.2474	4.7294	5.2069	5.3380	5.1593	6.2083	3.0517
H4	1.0915	1.7632	1.7617		5.1092	4.9553	6.0994	5.3397	2.1676	3.0601	2.5084	2.7971	3.1612	4.2073	4.3378	5.1315	4.9668	5.3826	6.1139	2.5299
C5	4.5205	5.1633	4.7203	5.1092		1.0898	1.0909	1.0930	3.1007	2.7914	3.3957	2.5350	2.7731	1.5255	2.1345	2.5052	3.4642	2.7754	2.7414	3.4667
H6	4.2290	4.6647	4.5271	4.9553	1.0898		1.7606	1.7653	2.8004	2.2162	2.9891	2.8155	3.1621	2.1810	2.4771	3.4671	4.3198	3.7940	3.7353	3.8213
H7	5.5601	6.1765	5.8044	6.0994	1.0909	1.7606		1.7644	4.0977	3.7977	4.2234	3.4831	3.7639	2.1678	2.4914	2.7219	3.7271	3.0836	2.5037	4.2928
H8	4.6804	5.3730	4.6240	5.3397	1.0930	1.7653	1.7644		3.4608	3.0439	4.0340	2.7874	2.5769	2.1661	3.0514	2.7861	3.7922	2.6099	3.1277	3.7599
C9	1.5224	2.1712	2.1688	2.1676	3.1007	2.8004	4.0977	3.4608		1.0919	1.0938	1.5234	2.1502	2.5716	2.7679	3.8955	4.1551	4.2303	4.7250	2.1422
H10	2.1455	2.4812	2.5121	3.0601	2.7914	2.2162	3.7977	3.0439	1.0919		1.7498	2.1549	2.4824	2.8443	3.1495	4.2597	4.7544	4.4896	4.9770	3.0489
H11	2.1519	2.4963	3.0665	2.5084	3.3957	2.9891	4.2234	4.0340	1.0938	1.7498		2.1470	3.0506	2.7703	2.5166	4.1504	4.3179	4.7252	4.8430	2.5153
C12	2.5324	3.4828	2.7928	2.7971	2.5350	2.8155	3.4831	2.7874	1.5234	2.1549	2.1470		1.0961	1.5286	2.1335	2.5071	2.7468	2.7757	3.4654	1.0945
H13	2.7839	3.7771	2.5983	3.1612	2.7731	3.1621	3.7639	2.5769	2.1502	2.4824	3.0506	1.0961		2.1502	3.0395	2.7561	3.1056	2.5738	3.7608	1.7512
C14	3.9173	4.7331	4.2474	4.2073	1.5255	2.1810	2.1678	2.1661	2.5716	2.8443	2.7703	1.5286	2.1502		1.0952	1.5252	2.1737	2.1675	2.1719	2.1454
H15	4.1584	4.8481	4.7294	4.3378	2.1345	2.4771	2.4914	3.0514	2.7679	3.1495	2.5166	2.1335	3.0395	1.0952		2.1363	2.4841	3.0540	2.4861	2.4801
C16	5.0316	5.9734	5.2069	5.1315	2.5052	3.4671	2.7219	2.7861	3.8955	4.2597	4.1504	2.5071	2.7561	1.5252	2.1363		1.0909	1.0928	1.0909	2.6665
H17	5.1020	6.0849	5.3380	4.9668	3.4642	4.3198	3.7271	3.7922	4.1551	4.7544	4.3179	2.7468	3.1056	2.1737	2.4841	1.0909		1.7645	1.7652	2.4472
H18	5.2146	6.2047	5.1593	5.3826	2.7754	3.7940	3.0836	2.6099	4.2303	4.4896	4.7252	2.7757	2.5738	2.1675	3.0540	1.0928	1.7645		1.7637	3.0213
H19	5.9806	6.8638	6.2083	6.1139	2.7414	3.7353	2.5037	3.1277	4.7250	4.9770	4.8430	3.4654	3.7608	2.1719	2.4861	1.0909	1.7652	1.7637		3.6769
H20	2.7152	3.7272	3.0517	2.5299	3.4667	3.8213	4.2928	3.7599	2.1422	3.0489	2.5153	1.0945	1.7512	2.1454	2.4801	2.6665	2.4472	3.0213	3.6769

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	109.193	C1	C9	H11	109.586
C1	C9	C12	112.496	H2	C1	H3	107.849
H2	C1	H4	107.837	H2	C1	C9	111.339
H3	C1	H4	107.614	H3	C1	C9	111.070
H4	C1	C9	110.968	C5	C14	C12	112.204
C5	C14	H15	107.941	C5	C14	C16	110.406
H6	C5	H7	107.679	H6	C5	H8	107.941
H6	C5	C14	111.933	H7	C5	H8	107.784
H7	C5	C14	110.803	H8	C5	C14	110.540
C9	C12	H13	109.255	C9	C12	C14	114.833
C9	C12	H20	108.728	H10	C9	H11	106.368
H10	C9	C12	109.870	H11	C9	C12	109.141
C12	C14	H15	107.664	C12	C14	C16	110.365
H13	C12	C14	108.897	H13	C12	H20	106.155
C14	C12	H20	108.621	C14	C16	H17	111.294
C14	C16	H18	110.690	C14	C16	H19	111.152
H15	C14	C16	108.104	H17	C16	H18	107.807
H17	C16	H19	108.007	H18	C16	H19	107.740

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.282
2	H	0.093
3	H	0.085
4	H	0.084
5	C	-0.307
6	H	0.100
7	H	0.097
8	H	0.090
9	C	-0.172
10	H	0.093
11	H	0.089
12	C	-0.172
13	H	0.091
14	C	-0.052
15	H	0.095
16	C	-0.295
17	H	0.093
18	H	0.087
19	H	0.094
20	H	0.091

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	-0.121	0.131
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.430	0.088	0.085
y	0.088	-42.125	0.214
z	0.085	0.214	-41.320

Traceless
	x	y	z
x	-0.707	0.088	0.085
y	0.088	-0.250	0.214
z	0.085	0.214	0.958

Polar
3z²-r²	1.915
x²-y²	-0.305
xy	0.088
xz	0.085
yz	0.214

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

	x	y	z
x	12.509	-0.002	0.008
y	-0.002	10.652	-0.050
z	0.008	-0.050	9.757

<r²> (average value of r²) Å²

<r²>	250.809
(<r²>)^1/2	15.837

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

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

States and conformations

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