CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-235.806691
Energy at 298.15K	-235.821850
Nuclear repulsion energy	252.108414

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3000	39.28
2	A	3112	2994	84.32
3	A	3109	2991	38.69
4	A	3107	2989	54.38
5	A	3105	2987	24.00
6	A	3097	2980	3.78
7	A	3081	2964	12.01
8	A	3055	2939	11.62
9	A	3045	2929	23.90
10	A	3044	2928	32.39
11	A	3042	2927	22.95
12	A	3038	2923	21.38
13	A	3029	2914	5.97
14	A	3021	2906	7.98
15	A	1576	1516	16.66
16	A	1572	1512	3.39
17	A	1570	1511	3.05
18	A	1568	1508	11.69
19	A	1561	1501	2.99
20	A	1556	1497	0.36
21	A	1555	1495	0.44
22	A	1540	1481	0.24
23	A	1467	1411	7.74
24	A	1462	1407	3.31
25	A	1448	1393	8.80
26	A	1408	1354	2.59
27	A	1395	1342	3.32
28	A	1389	1336	1.46
29	A	1369	1317	0.31
30	A	1343	1292	0.16
31	A	1311	1261	1.60
32	A	1232	1185	1.25
33	A	1214	1168	5.64
34	A	1181	1136	3.64
35	A	1091	1050	3.67
36	A	1065	1024	0.59
37	A	1034	994	1.00
38	A	987	949	0.60
39	A	969	932	1.33
40	A	956	920	4.48
41	A	909	875	1.41
42	A	889	855	1.28
43	A	818	787	0.65
44	A	763	734	4.67
45	A	451	434	0.15
46	A	444	427	0.35
47	A	384	369	0.13
48	A	323	311	0.05
49	A	260	250	0.00
50	A	250	240	0.00
51	A	230	221	0.02
52	A	183	176	0.06
53	A	116	112	0.01
54	A	82	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41961.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 40367.3 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/3-21G*

A	B	C
0.21849	0.05625	0.04853

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.849	-0.211	0.166
H2	3.688	0.394	-0.195
H3	2.880	-0.222	1.262
H4	2.989	-1.239	-0.188
C5	-1.445	1.383	0.205
H6	-0.712	2.141	-0.091
H7	-2.428	1.697	-0.166
H8	-1.487	1.350	1.301
C9	1.500	0.354	-0.330
H10	1.394	1.391	0.011
H11	1.491	0.370	-1.429
C12	0.304	-0.487	0.170
H13	0.289	-0.482	1.270
C14	-1.076	-0.012	-0.349
H15	-1.026	0.047	-1.446
C16	-2.168	-1.035	0.038
H17	-1.937	-2.027	-0.369
H18	-2.236	-1.118	1.130
H19	-3.147	-0.724	-0.344
H20	0.458	-1.529	-0.145

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		1.0957	1.0964	1.0964	4.5801	4.2750	5.6206	4.7458	1.5445	2.1693	2.1735	2.5591	2.8005	3.9632	4.2050	5.0855	5.1459	5.2537	6.0396	2.7482
H2	1.0957		1.7760	1.7761	5.2426	4.7353	6.2530	5.4710	2.1927	2.5099	2.5196	3.5153	3.8032	4.7836	4.8899	6.0322	6.1256	6.2553	6.9279	3.7598
H3	1.0964	1.7760		1.7748	4.7333	4.5078	5.8224	4.6421	2.1851	2.5251	3.0857	2.8107	2.6046	4.2770	4.7613	5.2581	5.3963	5.1957	6.2585	3.0921
H4	1.0964	1.7761	1.7748		5.1661	5.0130	6.1612	5.3811	2.1852	3.0820	2.5240	2.8107	3.1606	4.2491	4.3998	5.1658	4.9913	5.3897	6.1598	2.5483
C5	4.5801	5.2426	4.7333	5.1661		1.0948	1.0963	1.0974	3.1649	2.8453	3.5092	2.5611	2.7599	1.5453	2.1641	2.5295	3.4924	2.7812	2.7642	3.4963
H6	4.2750	4.7353	4.5078	5.0130	1.0948		1.7736	1.7780	2.8535	2.2378	3.1273	2.8297	3.1191	2.1984	2.5137	3.4962	4.3526	3.7986	3.7689	3.8524
H7	5.6206	6.2530	5.8224	6.1612	1.0963	1.7736		1.7769	4.1540	3.8378	4.3257	3.5140	3.7667	2.1865	2.5145	2.7522	3.7616	3.1049	2.5325	4.3284
H8	4.7458	5.4710	4.6421	5.3811	1.0974	1.7780	1.7769		3.5460	3.1564	4.1569	2.8045	2.5516	2.1784	3.0747	2.7839	3.7940	2.5849	3.1253	3.7637
C9	1.5445	2.1927	2.1851	2.1852	3.1649	2.8535	4.1540	3.5460		1.0965	1.0984	1.5449	2.1736	2.6017	2.7786	3.9393	4.1807	4.2723	4.7708	2.1605
H10	2.1693	2.5099	2.5251	3.0820	2.8453	2.2378	3.8378	3.1564	1.0965		1.7674	2.1766	2.5118	2.8628	3.1281	4.3094	4.7868	4.5515	5.0222	3.0703
H11	2.1735	2.5196	3.0857	2.5240	3.5092	3.1273	4.3257	4.1569	1.0984	1.7674		2.1676	3.0743	2.8112	2.5385	4.1851	4.3149	4.7592	4.8880	2.5147
C12	2.5591	3.5153	2.8107	2.8107	2.5611	2.8297	3.5140	2.8045	1.5449	2.1766	2.1676		1.0999	1.5493	2.1602	2.5358	2.7717	2.7878	3.4980	1.0995
H13	2.8005	3.8032	2.6046	3.1606	2.7599	3.1191	3.7667	2.5516	2.1736	2.5118	3.0743	1.0999		2.1684	3.0630	2.8035	3.1659	2.6072	3.8040	1.7687
C14	3.9632	4.7836	4.2770	4.2491	1.5453	2.1984	2.1865	2.1784	2.6017	2.8628	2.8112	1.5493	2.1684		1.0997	1.5457	2.1911	2.1804	2.1906	2.1670
H15	4.2050	4.8899	4.7613	4.3998	2.1641	2.5137	2.5145	3.0747	2.7786	3.1281	2.5385	2.1602	3.0630	1.0997		2.1622	2.5078	3.0745	2.5114	2.5256
C16	5.0855	6.0322	5.2581	5.1658	2.5295	3.4962	2.7522	2.7839	3.9393	4.3094	4.1851	2.5358	2.8035	1.5457	2.1622		1.0963	1.0972	1.0962	2.6779
H17	5.1459	6.1256	5.3963	4.9913	3.4924	4.3526	3.7616	3.7940	4.1807	4.7868	4.3149	2.7717	3.1659	2.1911	2.5078	1.0963		1.7779	1.7785	2.4554
H18	5.2537	6.2553	5.1957	5.3897	2.7812	3.7986	3.1049	2.5849	4.2723	4.5515	4.7592	2.7878	2.6072	2.1804	3.0745	1.0972	1.7779		1.7771	3.0082
H19	6.0396	6.9279	6.2585	6.1598	2.7642	3.7689	2.5325	3.1253	4.7708	5.0222	4.8880	3.4980	3.8040	2.1906	2.5114	1.0962	1.7785	1.7771		3.6991
H20	2.7482	3.7598	3.0921	2.5483	3.4963	3.8524	4.3284	3.7637	2.1605	3.0703	2.5147	1.0995	1.7687	2.1670	2.5256	2.6779	2.4554	3.0082	3.6991

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	109.276	C1	C9	H11	109.495
C1	C9	C12	111.865	H2	C1	H3	108.226
H2	C1	H4	108.230	H2	C1	C9	111.165
H3	C1	H4	108.067	H3	C1	C9	110.520
H4	C1	C9	110.530	C5	C14	C12	111.706
C5	C14	H15	108.635	C5	C14	C16	109.838
H6	C5	H7	108.087	H6	C5	H8	108.395
H6	C5	C14	111.615	H7	C5	H8	108.188
H7	C5	C14	110.579	H8	C5	C14	109.878
C9	C12	H13	109.386	C9	C12	C14	114.457
C9	C12	H20	108.396	H10	C9	H11	107.266
H10	C9	C12	109.820	H11	C9	C12	109.007
C12	C14	H15	108.075	C12	C14	C16	110.041
H13	C12	C14	108.691	H13	C12	H20	107.057
C14	C12	H20	108.600	C14	C16	H17	110.915
C14	C16	H18	110.017	C14	C16	H19	110.886
H15	C14	C16	108.462	H17	C16	H18	108.291
H17	C16	H19	108.419	H18	C16	H19	108.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.550
2	H	0.184
3	H	0.185
4	H	0.185
5	C	-0.531
6	H	0.187
7	H	0.183
8	H	0.181
9	C	-0.385
10	H	0.190
11	H	0.183
12	C	-0.326
13	H	0.177
14	C	-0.247
15	H	0.184
16	C	-0.526
17	H	0.182
18	H	0.182
19	H	0.182
20	H	0.180

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

	x	y	z	Total
	0.011	0.019	-0.047	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.969	0.020	0.022
y	0.020	-41.741	0.134
z	0.022	0.134	-41.345

Traceless
	x	y	z
x	-0.426	0.020	0.022
y	0.020	-0.084	0.134
z	0.022	0.134	0.509

Polar
3z²-r²	1.018
x²-y²	-0.228
xy	0.020
xz	0.022
yz	0.134

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

	x	y	z
x	10.443	0.008	-0.001
y	0.008	8.766	0.019
z	-0.001	0.019	8.190

<r²> (average value of r²) Å²

<r²>	254.641
(<r²>)^1/2	15.957

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

using model chemistry: B3LYP/3-21G*

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/3-21G*

States and conformations

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