CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-237.169855
Energy at 298.15K	-237.184961
HF Energy	-237.169855
Nuclear repulsion energy	253.170385

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2992	42.36
2	A	3089	2982	48.10
3	A	3088	2981	42.55
4	A	3085	2978	88.90
5	A	3082	2976	48.68
6	A	3076	2970	5.75
7	A	3052	2947	25.95
8	A	3026	2921	12.89
9	A	3024	2920	25.97
10	A	3023	2919	46.49
11	A	3018	2914	33.87
12	A	3014	2910	31.85
13	A	2997	2893	18.88
14	A	2989	2885	3.82
15	A	1517	1464	15.95
16	A	1513	1460	3.36
17	A	1509	1456	3.78
18	A	1504	1452	10.13
19	A	1500	1448	1.11
20	A	1499	1447	1.88
21	A	1494	1443	0.42
22	A	1484	1433	0.15
23	A	1426	1377	5.20
24	A	1420	1371	2.53
25	A	1405	1356	7.46
26	A	1400	1351	2.82
27	A	1375	1327	2.72
28	A	1363	1316	0.73
29	A	1335	1289	0.51
30	A	1310	1264	0.71
31	A	1276	1232	1.51
32	A	1206	1164	0.22
33	A	1195	1154	3.44
34	A	1168	1128	2.42
35	A	1080	1043	0.61
36	A	1047	1011	0.14
37	A	1031	995	0.25
38	A	970	936	1.12
39	A	962	929	1.34
40	A	934	902	1.46
41	A	900	869	0.61
42	A	870	840	0.71
43	A	816	788	0.40
44	A	749	723	2.37
45	A	449	433	0.03
46	A	444	428	0.12
47	A	382	369	0.14
48	A	320	309	0.00
49	A	256	247	0.00
50	A	246	238	0.00
51	A	226	219	0.01
52	A	181	175	0.00
53	A	114	110	0.02
54	A	80	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41307.7 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 39878.5 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/TZVP

A	B	C
0.22077	0.05663	0.04873

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.841	-0.212	0.149
H2	3.674	0.403	-0.199
H3	2.901	-0.264	1.240
H4	2.992	-1.224	-0.237
C5	-1.452	1.376	0.194
H6	-0.743	2.144	-0.122
H7	-2.440	1.674	-0.165
H8	-1.483	1.380	1.288
C9	1.496	0.359	-0.303
H10	1.402	1.385	0.065
H11	1.478	0.424	-1.397
C12	0.305	-0.479	0.169
H13	0.292	-0.506	1.266
C14	-1.073	-0.013	-0.332
H15	-1.024	0.044	-1.427
C16	-2.153	-1.038	0.033
H17	-1.918	-2.026	-0.372
H18	-2.245	-1.137	1.118
H19	-3.130	-0.741	-0.356
H20	0.459	-1.514	-0.157

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		1.0923	1.0933	1.0933	4.5775	4.2980	5.6164	4.7469	1.5296	2.1514	2.1570	2.5506	2.7980	3.9486	4.1822	5.0631	5.1192	5.2596	6.0158	2.7323
H2	1.0923		1.7642	1.7645	5.2319	4.7484	6.2443	5.4555	2.1805	2.4891	2.5011	3.5021	3.7955	4.7668	4.8690	6.0067	6.0985	6.2562	6.9011	3.7437
H3	1.0933	1.7642		1.7635	4.7677	4.5753	5.8528	4.6828	2.1778	2.5194	3.0741	2.8169	2.6199	4.2811	4.7555	5.2534	5.3777	5.2209	6.2568	3.0787
H4	1.0933	1.7645	1.7635		5.1662	5.0304	6.1565	5.3975	2.1785	3.0696	2.5200	2.8177	3.1715	4.2422	4.3761	5.1549	4.9761	5.4098	6.1418	2.5508
C5	4.5775	5.2319	4.7677	5.1662		1.0913	1.0928	1.0947	3.1580	2.8562	3.4677	2.5549	2.7812	1.5334	2.1417	2.5194	3.4801	2.7933	2.7574	3.4827
H6	4.2980	4.7484	4.5753	5.0304	1.0913		1.7608	1.7660	2.8696	2.2829	3.0857	2.8395	3.1658	2.1923	2.4886	3.4837	4.3391	3.8159	3.7518	3.8510
H7	5.6164	6.2443	5.8528	6.1565	1.0928	1.7608		1.7649	4.1521	3.8590	4.2931	3.5041	3.7773	2.1778	2.5006	2.7346	3.7421	3.0971	2.5193	4.3090
H8	4.7469	5.4555	4.6828	5.3975	1.0947	1.7660	1.7649		3.5290	3.1335	4.1107	2.8121	2.5910	2.1765	3.0613	2.8062	3.8140	2.6361	3.1493	3.7735
C9	1.5296	2.1805	2.1778	2.1785	3.1580	2.8696	4.1521	3.5290		1.0937	1.0958	1.5313	2.1587	2.5962	2.7774	3.9218	4.1647	4.2728	4.7555	2.1465
H10	2.1514	2.4891	2.5194	3.0696	2.8562	2.2829	3.8590	3.1335	1.0937		1.7509	2.1649	2.4996	2.8696	3.1474	4.3016	4.7788	4.5571	5.0230	3.0564
H11	2.1570	2.5011	3.0741	2.5200	3.4677	3.0857	4.2931	4.1107	1.0958	1.7509		2.1550	3.0598	2.7989	2.5312	4.1673	4.3108	4.7569	4.8660	2.5169
C12	2.5506	3.5021	2.8169	2.8177	2.5549	2.8395	3.5041	2.8121	1.5313	2.1649	2.1550		1.0976	1.5381	2.1415	2.5239	2.7609	2.7992	3.4843	1.0962
H13	2.7980	3.7955	2.6199	3.1715	2.7812	3.1658	3.7773	2.5910	2.1587	2.4996	3.0598	1.0976		2.1591	3.0478	2.7898	3.1425	2.6188	3.7946	1.7514
C14	3.9486	4.7668	4.2811	4.2422	1.5334	2.1923	2.1778	2.1765	2.5962	2.8696	2.7989	1.5381	2.1591		1.0976	1.5329	2.1829	2.1777	2.1822	2.1519
H15	4.1822	4.8690	4.7555	4.3761	2.1417	2.4886	2.5006	3.0613	2.7774	3.1474	2.5312	2.1415	3.0478	1.0976		2.1393	2.4892	3.0607	2.4898	2.4984
C16	5.0631	6.0067	5.2534	5.1549	2.5194	3.4837	2.7346	2.8062	3.9218	4.3016	4.1673	2.5239	2.7898	1.5329	2.1393		1.0928	1.0943	1.0928	2.6614
H17	5.1192	6.0985	5.3777	4.9761	3.4801	4.3391	3.7421	3.8140	4.1647	4.7788	4.3108	2.7609	3.1425	2.1829	2.4892	1.0928		1.7657	1.7663	2.4402
H18	5.2596	6.2562	5.2209	5.4098	2.7933	3.8159	3.0971	2.6361	4.2728	4.5571	4.7569	2.7992	2.6188	2.1777	3.0607	1.0943	1.7657		1.7649	3.0129
H19	6.0158	6.9011	6.2568	6.1418	2.7574	3.7518	2.5193	3.1493	4.7555	5.0230	4.8660	3.4843	3.7946	2.1822	2.4898	1.0928	1.7663	1.7649		3.6765
H20	2.7323	3.7437	3.0787	2.5508	3.4827	3.8510	4.3090	3.7735	2.1465	3.0564	2.5169	1.0962	1.7514	2.1519	2.4984	2.6614	2.4402	3.0129	3.6765

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	109.064	C1	C9	H11	109.374
C1	C9	C12	112.873	H2	C1	H3	107.643
H2	C1	H4	107.667	H2	C1	C9	111.445
H3	C1	H4	107.506	H3	C1	C9	111.166
H4	C1	C9	111.223	C5	C14	C12	112.571
C5	C14	H15	107.838	C5	C14	C16	110.495
H6	C5	H7	107.450	H6	C5	H8	107.777
H6	C5	C14	112.190	H7	C5	H8	107.582
H7	C5	C14	110.930	H8	C5	C14	110.717
C9	C12	H13	109.286	C9	C12	C14	115.521
C9	C12	H20	108.423	H10	C9	H11	106.197
H10	C9	C12	110.006	H11	C9	C12	109.105
C12	C14	H15	107.505	C12	C14	C16	110.541
H13	C12	C14	108.858	H13	C12	H20	105.945
C14	C12	H20	108.381	C14	C16	H17	111.372
C14	C16	H18	110.868	C14	C16	H19	111.320
H15	C14	C16	107.687	H17	C16	H18	107.666
H17	C16	H19	107.835	H18	C16	H19	107.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	H	0.121
3	H	0.107
4	H	0.108
5	C	-0.383
6	H	0.124
7	H	0.119
8	H	0.106
9	C	-0.194
10	H	0.108
11	H	0.101
12	C	-0.219
13	H	0.096
14	C	-0.038
15	H	0.108
16	C	-0.355
17	H	0.115
18	H	0.106
19	H	0.119
20	H	0.103

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

	x	y	z	Total
	0.022	0.041	-0.127	0.135
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.173	0.095	0.071
y	0.095	-42.803	0.227
z	0.071	0.227	-42.068

Traceless
	x	y	z
x	-0.738	0.095	0.071
y	0.095	-0.182	0.227
z	0.071	0.227	0.920

Polar
3z²-r²	1.840
x²-y²	-0.370
xy	0.095
xz	0.071
yz	0.227

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

	x	y	z
x	12.556	0.019	0.004
y	0.019	10.695	-0.029
z	0.004	-0.029	9.878

<r²> (average value of r²) Å²

<r²>	254.119
(<r²>)^1/2	15.941

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

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