CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-237.167782
Energy at 298.15K	-237.182867
Nuclear repulsion energy	253.337238

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	2987	40.84
2	A	3080	2978	43.43
3	A	3078	2977	43.70
4	A	3076	2974	78.77
5	A	3073	2971	50.34
6	A	3066	2965	5.90
7	A	3042	2941	26.22
8	A	3016	2917	24.13
9	A	3015	2916	24.07
10	A	3015	2915	35.77
11	A	3010	2910	33.32
12	A	3004	2905	33.29
13	A	2986	2887	19.32
14	A	2977	2878	4.13
15	A	1515	1465	14.98
16	A	1511	1461	3.52
17	A	1507	1457	3.44
18	A	1502	1453	9.71
19	A	1498	1449	1.13
20	A	1496	1447	1.64
21	A	1493	1443	0.39
22	A	1482	1433	0.18
23	A	1422	1375	4.40
24	A	1416	1369	1.93
25	A	1401	1355	6.16
26	A	1393	1347	2.45
27	A	1369	1324	2.99
28	A	1359	1314	0.92
29	A	1331	1287	0.47
30	A	1305	1262	1.00
31	A	1272	1230	1.53
32	A	1202	1163	0.15
33	A	1192	1153	3.20
34	A	1165	1127	2.26
35	A	1077	1042	0.51
36	A	1045	1010	0.12
37	A	1026	992	0.18
38	A	968	936	1.16
39	A	960	928	1.28
40	A	929	899	1.38
41	A	897	868	0.57
42	A	866	837	0.66
43	A	814	788	0.38
44	A	745	720	2.43
45	A	447	432	0.04
46	A	442	428	0.13
47	A	381	368	0.12
48	A	319	308	0.00
49	A	255	246	0.00
50	A	245	237	0.00
51	A	225	218	0.01
52	A	181	175	0.01
53	A	114	110	0.02
54	A	80	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41185.0 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 39825.9 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/6-311+G(3df,2p)

A	B	C
0.22104	0.05668	0.04880

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.839	-0.210	0.153
H2	3.672	0.399	-0.201
H3	2.897	-0.249	1.243
H4	2.990	-1.225	-0.220
C5	-1.451	1.375	0.196
H6	-0.742	2.143	-0.115
H7	-2.437	1.675	-0.166
H8	-1.487	1.377	1.289
C9	1.496	0.355	-0.310
H10	1.400	1.384	0.046
H11	1.481	0.408	-1.403
C12	0.305	-0.478	0.169
H13	0.294	-0.499	1.265
C14	-1.072	-0.013	-0.332
H15	-1.023	0.046	-1.426
C16	-2.151	-1.037	0.032
H17	-1.917	-2.024	-0.372
H18	-2.243	-1.137	1.117
H19	-3.128	-0.740	-0.355
H20	0.457	-1.515	-0.150

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		1.0910	1.0921	1.0921	4.5740	4.2929	5.6112	4.7458	1.5290	2.1504	2.1559	2.5487	2.7926	3.9460	4.1802	5.0600	5.1174	5.2547	6.0120	2.7330
H2	1.0910		1.7619	1.7623	5.2306	4.7466	6.2405	5.4581	2.1796	2.4889	2.4998	3.4996	3.7905	4.7639	4.8654	6.0026	6.0945	6.2515	6.8967	3.7424
H3	1.0921	1.7619		1.7611	4.7580	4.5607	5.8419	4.6756	2.1765	2.5179	3.0719	2.8151	2.6148	4.2764	4.7513	5.2508	5.3790	5.2170	6.2522	3.0814
H4	1.0921	1.7623	1.7611		5.1635	5.0281	6.1531	5.3936	2.1771	3.0674	2.5192	2.8145	3.1626	4.2408	4.3789	5.1511	4.9742	5.4014	6.1387	2.5507
C5	4.5740	5.2306	4.7580	5.1635		1.0901	1.0915	1.0934	3.1592	2.8549	3.4767	2.5532	2.7754	1.5327	2.1409	2.5172	3.4773	2.7906	2.7549	3.4804
H6	4.2929	4.7466	4.5607	5.0281	1.0901		1.7588	1.7637	2.8704	2.2776	3.0997	2.8361	3.1552	2.1913	2.4895	3.4812	4.3364	3.8112	3.7499	3.8490
H7	5.6112	6.2405	5.8419	6.1531	1.0915	1.7588		1.7627	4.1502	3.8530	4.2985	3.5015	3.7723	2.1764	2.4981	2.7340	3.7402	3.0969	2.5191	4.3064
H8	4.7458	5.4581	4.6756	5.3936	1.0934	1.7637	1.7627		3.5348	3.1429	4.1219	2.8114	2.5867	2.1750	3.0593	2.8011	3.8086	2.6306	3.1423	3.7694
C9	1.5290	2.1796	2.1765	2.1771	3.1592	2.8704	4.1502	3.5348		1.0926	1.0948	1.5305	2.1574	2.5941	2.7725	3.9188	4.1607	4.2705	4.7520	2.1454
H10	2.1504	2.4889	2.5179	3.0674	2.8549	2.2776	3.8530	3.1429	1.0926		1.7487	2.1638	2.5011	2.8641	3.1349	4.2979	4.7737	4.5574	5.0172	3.0546
H11	2.1559	2.4998	3.0719	2.5192	3.4767	3.0997	4.2985	4.1219	1.0948	1.7487		2.1538	3.0578	2.7998	2.5296	4.1640	4.3034	4.7538	4.8638	2.5132
C12	2.5487	3.4996	2.8151	2.8145	2.5532	2.8361	3.5015	2.8114	1.5305	2.1638	2.1538		1.0967	1.5372	2.1405	2.5225	2.7601	2.7966	3.4821	1.0952
H13	2.7926	3.7905	2.6148	3.1626	2.7754	3.1552	3.7723	2.5867	2.1574	2.5011	3.0578	1.0967		2.1576	3.0457	2.7911	3.1458	2.6198	3.7937	1.7495
C14	3.9460	4.7639	4.2764	4.2408	1.5327	2.1913	2.1764	2.1750	2.5941	2.8641	2.7998	1.5372	2.1576		1.0967	1.5322	2.1816	2.1761	2.1810	2.1511
H15	4.1802	4.8654	4.7513	4.3789	2.1409	2.4895	2.4981	3.0593	2.7725	3.1349	2.5296	2.1405	3.0457	1.0967		2.1386	2.4884	3.0587	2.4896	2.5009
C16	5.0600	6.0026	5.2508	5.1511	2.5172	3.4812	2.7340	2.8011	3.9188	4.2979	4.1640	2.5225	2.7911	1.5322	2.1386		1.0916	1.0931	1.0915	2.6578
H17	5.1174	6.0945	5.3790	4.9742	3.4773	4.3364	3.7402	3.8086	4.1607	4.7737	4.3034	2.7601	3.1458	2.1816	2.4884	1.0916		1.7634	1.7643	2.4382
H18	5.2547	6.2515	5.2170	5.4014	2.7906	3.8112	3.0969	2.6306	4.2705	4.5574	4.7538	2.7966	2.6198	2.1761	3.0587	1.0931	1.7634		1.7626	3.0055
H19	6.0120	6.8967	6.2522	6.1387	2.7549	3.7499	2.5191	3.1423	4.7520	5.0172	4.8638	3.4821	3.7937	2.1810	2.4896	1.0915	1.7643	1.7626		3.6732
H20	2.7330	3.7424	3.0814	2.5507	3.4804	3.8490	4.3064	3.7694	2.1454	3.0546	2.5132	1.0952	1.7495	2.1511	2.5009	2.6578	2.4382	3.0055	3.6732

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	109.087	C1	C9	H11	109.391
C1	C9	C12	112.822	H2	C1	H3	107.622
H2	C1	H4	107.650	H2	C1	C9	111.495
H3	C1	H4	107.472	H3	C1	C9	111.181
H4	C1	C9	111.226	C5	C14	C12	112.543
C5	C14	H15	107.866	C5	C14	C16	110.434
H6	C5	H7	107.450	H6	C5	H8	107.751
H6	C5	C14	112.229	H7	C5	H8	107.555
H7	C5	C14	110.945	H8	C5	C14	110.714
C9	C12	H13	109.296	C9	C12	C14	115.474
C9	C12	H20	108.443	H10	C9	H11	106.159
H10	C9	C12	110.035	H11	C9	C12	109.127
C12	C14	H15	107.537	C12	C14	C16	110.536
H13	C12	C14	108.858	H13	C12	H20	105.909
C14	C12	H20	108.435	C14	C16	H17	111.402
C14	C16	H18	110.863	C14	C16	H19	111.355
H15	C14	C16	107.728	H17	C16	H18	107.636
H17	C16	H19	107.834	H18	C16	H19	107.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.600
2	H	0.139
3	H	0.146
4	H	0.146
5	C	-0.463
6	H	0.142
7	H	0.139
8	H	0.146
9	C	-0.098
10	H	0.137
11	H	0.137
12	C	-0.360
13	H	0.149
14	C	-0.008
15	H	0.125
16	C	-0.437
17	H	0.139
18	H	0.146
19	H	0.139
20	H	0.135

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

	x	y	z	Total
	0.021	0.047	-0.133	0.143
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.184	0.004	0.017
y	0.004	11.125	-0.079
z	0.017	-0.079	10.072

<r²> (average value of r²) Å²

<r²>	253.824
(<r²>)^1/2	15.932

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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