CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-237.105814
Energy at 298.15K	-237.120875
Nuclear repulsion energy	252.821941

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	2999	40.91
2	A	3100	2991	35.47
3	A	3097	2989	45.46
4	A	3095	2986	68.25
5	A	3091	2983	50.28
6	A	3085	2977	5.02
7	A	3057	2950	31.22
8	A	3029	2923	9.78
9	A	3028	2922	27.18
10	A	3027	2921	35.03
11	A	3022	2916	32.03
12	A	3017	2911	32.95
13	A	2998	2893	20.18
14	A	2990	2885	5.52
15	A	1513	1460	7.80
16	A	1509	1456	2.44
17	A	1505	1453	1.89
18	A	1500	1448	6.80
19	A	1497	1444	0.67
20	A	1493	1441	1.10
21	A	1489	1437	0.40
22	A	1478	1426	0.09
23	A	1422	1372	2.26
24	A	1414	1364	1.17
25	A	1399	1350	4.02
26	A	1396	1348	1.90
27	A	1372	1324	3.36
28	A	1359	1312	1.12
29	A	1331	1284	0.41
30	A	1303	1258	3.50
31	A	1272	1228	2.48
32	A	1206	1164	0.32
33	A	1195	1153	3.03
34	A	1168	1127	2.14
35	A	1082	1044	0.27
36	A	1050	1013	0.16
37	A	1026	990	0.09
38	A	970	936	1.42
39	A	963	929	0.96
40	A	928	895	1.28
41	A	900	869	0.47
42	A	864	834	0.81
43	A	817	788	0.39
44	A	745	719	2.38
45	A	443	428	0.02
46	A	439	424	0.20
47	A	377	364	0.12
48	A	318	307	0.01
49	A	256	247	0.00
50	A	248	239	0.00
51	A	226	218	0.01
52	A	179	173	0.02
53	A	114	110	0.02
54	A	80	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41294.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39849.3 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 B3LYP/6-31G(2df,p)

A	B	C
0.22004	0.05653	0.04865

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.843	-0.212	0.150
H2	3.678	0.404	-0.198
H3	2.902	-0.263	1.243
H4	2.994	-1.227	-0.234
C5	-1.452	1.378	0.195
H6	-0.740	2.147	-0.119
H7	-2.441	1.678	-0.165
H8	-1.484	1.382	1.292
C9	1.497	0.359	-0.305
H10	1.400	1.388	0.062
H11	1.480	0.424	-1.402
C12	0.305	-0.481	0.168
H13	0.294	-0.510	1.268
C14	-1.073	-0.013	-0.334
H15	-1.024	0.046	-1.431
C16	-2.155	-1.038	0.032
H17	-1.921	-2.029	-0.373
H18	-2.247	-1.139	1.121
H19	-3.135	-0.740	-0.355
H20	0.459	-1.520	-0.156

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		1.0946	1.0959	1.0959	4.5798	4.2987	5.6211	4.7507	1.5317	2.1560	2.1615	2.5526	2.7993	3.9513	4.1864	5.0678	5.1257	5.2642	6.0228	2.7361
H2	1.0946		1.7684	1.7687	5.2365	4.7508	6.2510	5.4617	2.1846	2.4951	2.5064	3.5069	3.7999	4.7719	4.8748	6.0137	6.1075	6.2635	6.9105	3.7500
H3	1.0959	1.7684		1.7667	4.7690	4.5750	5.8566	4.6845	2.1815	2.5251	3.0807	2.8191	2.6195	4.2838	4.7606	5.2575	5.3842	5.2242	6.2631	3.0827
H4	1.0959	1.7687	1.7667		5.1705	5.0342	6.1634	5.4027	2.1821	3.0763	2.5261	2.8196	3.1720	4.2459	4.3818	5.1598	4.9821	5.4143	6.1497	2.5527
C5	4.5798	5.2365	4.7690	5.1705		1.0938	1.0952	1.0971	3.1595	2.8550	3.4717	2.5579	2.7860	1.5357	2.1457	2.5222	3.4856	2.7971	2.7610	3.4889
H6	4.2987	4.7508	4.5750	5.0342	1.0938		1.7651	1.7694	2.8701	2.2785	3.0890	2.8432	3.1708	2.1963	2.4938	3.4891	4.3470	3.8217	3.7584	3.8583
H7	5.6211	6.2510	5.8566	6.1634	1.0952	1.7651		1.7682	4.1556	3.8592	4.2984	3.5093	3.7845	2.1817	2.5053	2.7387	3.7488	3.1024	2.5227	4.3174
H8	4.7507	5.4617	4.6845	5.4027	1.0971	1.7694	1.7682		3.5332	3.1359	4.1179	2.8168	2.5963	2.1810	3.0680	2.8098	3.8202	2.6390	3.1529	3.7807
C9	1.5317	2.1846	2.1815	2.1821	3.1595	2.8701	4.1556	3.5332		1.0965	1.0985	1.5333	2.1625	2.5971	2.7790	3.9249	4.1698	4.2771	4.7607	2.1511
H10	2.1560	2.4951	2.5251	3.0763	2.8550	2.2785	3.8592	3.1359	1.0965		1.7539	2.1689	2.5059	2.8701	3.1479	4.3046	4.7845	4.5615	5.0269	3.0635
H11	2.1615	2.5064	3.0807	2.5261	3.4717	3.0890	4.2984	4.1179	1.0985	1.7539		2.1597	3.0667	2.8017	2.5327	4.1723	4.3173	4.7637	4.8729	2.5237
C12	2.5526	3.5069	2.8191	2.8196	2.5579	2.8432	3.5093	2.8168	1.5333	2.1689	2.1597		1.1002	1.5396	2.1454	2.5262	2.7644	2.8022	3.4891	1.0989
H13	2.7993	3.7999	2.6195	3.1720	2.7860	3.1708	3.7845	2.5963	2.1625	2.5059	3.0667	1.1002		2.1637	3.0549	2.7939	3.1474	2.6219	3.8009	1.7539
C14	3.9513	4.7719	4.2838	4.2459	1.5357	2.1963	2.1817	2.1810	2.5971	2.8701	2.8017	1.5396	2.1637		1.1002	1.5349	2.1869	2.1817	2.1861	2.1565
H15	4.1864	4.8748	4.7606	4.3818	2.1457	2.4938	2.5053	3.0680	2.7790	3.1479	2.5327	2.1454	3.0549	1.1002		2.1438	2.4953	3.0675	2.4958	2.5053
C16	5.0678	6.0137	5.2575	5.1598	2.5222	3.4891	2.7387	2.8098	3.9249	4.3046	4.1723	2.5262	2.7939	1.5349	2.1438		1.0952	1.0968	1.0952	2.6654
H17	5.1257	6.1075	5.3842	4.9821	3.4856	4.3470	3.7488	3.8202	4.1698	4.7845	4.3173	2.7644	3.1474	2.1869	2.4953	1.0952		1.7689	1.7706	2.4440
H18	5.2642	6.2635	5.2242	5.4143	2.7971	3.8217	3.1024	2.6390	4.2771	4.5615	4.7637	2.8022	2.6219	2.1817	3.0675	1.0968	1.7689		1.7682	3.0169
H19	6.0228	6.9105	6.2631	6.1497	2.7610	3.7584	2.5227	3.1529	4.7607	5.0269	4.8729	3.4891	3.8009	2.1861	2.4958	1.0952	1.7706	1.7682		3.6836
H20	2.7361	3.7500	3.0827	2.5527	3.4889	3.8583	4.3174	3.7807	2.1511	3.0635	2.5237	1.0989	1.7539	2.1565	2.5053	2.6654	2.4440	3.0169	3.6836

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	109.117	C1	C9	H11	109.434
C1	C9	C12	112.788	H2	C1	H3	107.665
H2	C1	H4	107.692	H2	C1	C9	111.488
H3	C1	H4	107.424	H3	C1	C9	111.168
H4	C1	C9	111.210	C5	C14	C12	112.560
C5	C14	H15	107.838	C5	C14	C16	110.456
H6	C5	H7	107.486	H6	C5	H8	107.724
H6	C5	C14	112.197	H7	C5	H8	107.518
H7	C5	C14	110.941	H8	C5	C14	110.773
C9	C12	H13	109.303	C9	C12	C14	115.382
C9	C12	H20	108.491	H10	C9	H11	106.082
H10	C9	C12	110.019	H11	C9	C12	109.179
C12	C14	H15	107.549	C12	C14	C16	110.498
H13	C12	C14	108.958	H13	C12	H20	105.795
C14	C12	H20	108.481	C14	C16	H17	111.410
C14	C16	H18	110.892	C14	C16	H19	111.349
H15	C14	C16	107.744	H17	C16	H18	107.598
H17	C16	H19	107.873	H18	C16	H19	107.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	H	0.109
3	H	0.113
4	H	0.112
5	C	-0.380
6	H	0.113
7	H	0.108
8	H	0.109
9	C	-0.173
10	H	0.097
11	H	0.092
12	C	-0.143
13	H	0.086
14	C	0.045
15	H	0.068
16	C	-0.388
17	H	0.107
18	H	0.110
19	H	0.107
20	H	0.085

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

	x	y	z	Total
	0.014	0.032	-0.083	0.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.133	0.026	0.042
y	0.026	-41.684	0.165
z	0.042	0.165	-40.993

Traceless
	x	y	z
x	-0.795	0.026	0.042
y	0.026	-0.120	0.165
z	0.042	0.165	0.915

Polar
3z²-r²	1.830
x²-y²	-0.449
xy	0.026
xz	0.042
yz	0.165

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

	x	y	z
x	11.500	0.016	0.008
y	0.016	9.627	-0.009
z	0.008	-0.009	8.865

<r²> (average value of r²) Å²

<r²>	253.902
(<r²>)^1/2	15.934

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

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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