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	-235.821872
Nuclear repulsion energy	252.107219

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	3009	38.93
2	A	3112	3003	83.80
3	A	3109	3000	39.47
4	A	3107	2998	54.47
5	A	3105	2996	24.03
6	A	3097	2989	3.74
7	A	3081	2973	12.02
8	A	3055	2948	11.59
9	A	3045	2938	23.48
10	A	3044	2937	32.55
11	A	3042	2935	22.77
12	A	3038	2931	21.69
13	A	3029	2923	5.94
14	A	3021	2915	8.00
15	A	1576	1521	16.66
16	A	1572	1517	3.41
17	A	1570	1515	3.04
18	A	1568	1513	11.67
19	A	1561	1506	2.99
20	A	1556	1502	0.36
21	A	1555	1500	0.44
22	A	1540	1486	0.24
23	A	1467	1415	7.74
24	A	1462	1411	3.31
25	A	1448	1397	8.80
26	A	1408	1358	2.59
27	A	1395	1346	3.32
28	A	1389	1340	1.46
29	A	1369	1321	0.31
30	A	1343	1296	0.16
31	A	1311	1265	1.59
32	A	1232	1188	1.25
33	A	1214	1171	5.64
34	A	1181	1139	3.64
35	A	1091	1053	3.67
36	A	1065	1027	0.59
37	A	1034	997	1.00
38	A	987	952	0.59
39	A	969	935	1.33
40	A	956	923	4.49
41	A	909	877	1.41
42	A	889	857	1.28
43	A	818	789	0.65
44	A	763	736	4.67
45	A	451	435	0.15
46	A	444	429	0.35
47	A	384	370	0.13
48	A	323	312	0.05
49	A	260	251	0.00
50	A	250	241	0.00
51	A	230	222	0.02
52	A	183	177	0.06
53	A	116	112	0.01
54	A	82	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41961.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 40488.9 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/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	0.393	-0.195
H3	2.881	-0.222	1.262
H4	2.989	-1.239	-0.188
C5	-1.445	1.383	0.205
H6	-0.712	2.141	-0.090
H7	-2.427	1.697	-0.167
H8	-1.488	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	-0.481	1.270
C14	-1.076	-0.012	-0.349
H15	-1.026	0.047	-1.446
C16	-2.168	-1.035	0.038
H17	-1.936	-2.027	-0.368
H18	-2.236	-1.117	1.130
H19	-3.147	-0.725	-0.345
H20	0.458	-1.529	-0.144

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	4.5803	4.2748	5.6206	4.7469	1.5445	2.1693	2.1735	2.5592	2.8006	3.9632	4.2047	5.0855	5.1455	5.2541	6.0396	2.7481
H2	1.0957		1.7760	1.7761	5.2430	4.7353	6.2530	5.4724	2.1927	2.5099	2.5195	3.5153	3.8034	4.7836	4.8895	6.0322	6.1252	6.2558	6.9277	3.7597
H3	1.0964	1.7760		1.7748	4.7336	4.5073	5.8226	4.6433	2.1851	2.5250	3.0857	2.8108	2.6049	4.2772	4.7612	5.2584	5.3963	5.1966	6.2588	3.0921
H4	1.0964	1.7761	1.7748		5.1662	5.0128	6.1611	5.3818	2.1852	3.0820	2.5241	2.8106	3.1606	4.2489	4.3996	5.1655	4.9906	5.3898	6.1595	2.5481
C5	4.5803	5.2430	4.7336	5.1662		1.0948	1.0963	1.0974	3.1651	2.8457	3.5094	2.5610	2.7596	1.5453	2.1641	2.5295	3.4924	2.7810	2.7644	3.4962
H6	4.2748	4.7353	4.5073	5.0128	1.0948		1.7736	1.7780	2.8534	2.2377	3.1276	2.8293	3.1181	2.1984	2.5140	3.4962	4.3526	3.7982	3.7693	3.8522
H7	5.6206	6.2530	5.8226	6.1611	1.0963	1.7736		1.7769	4.1539	3.8378	4.3254	3.5140	3.7667	2.1866	2.5142	2.7526	3.7620	3.1051	2.5332	4.3284
H8	4.7469	5.4724	4.6433	5.3818	1.0974	1.7780	1.7769		3.5470	3.1579	4.1578	2.8048	2.5517	2.1784	3.0747	2.7835	3.7936	2.5842	3.1251	3.7638
C9	1.5445	2.1927	2.1851	2.1852	3.1651	2.8534	4.1539	3.5470		1.0965	1.0984	1.5449	2.1736	2.6016	2.7783	3.9392	4.1803	4.2726	4.7707	2.1605
H10	2.1693	2.5099	2.5250	3.0820	2.8457	2.2377	3.8378	3.1579	1.0965		1.7674	2.1766	2.5118	2.8629	3.1279	4.3096	4.7867	4.5520	5.0224	3.0704
H11	2.1735	2.5195	3.0857	2.5241	3.5094	3.1276	4.3254	4.1578	1.0984	1.7674		2.1676	3.0743	2.8110	2.5380	4.1848	4.3144	4.7592	4.8875	2.5148
C12	2.5592	3.5153	2.8108	2.8106	2.5610	2.8293	3.5140	2.8048	1.5449	2.1766	2.1676		1.0999	1.5493	2.1603	2.5359	2.7715	2.7880	3.4980	1.0995
H13	2.8006	3.8034	2.6049	3.1606	2.7596	3.1181	3.7667	2.5517	2.1736	2.5118	3.0743	1.0999		2.1684	3.0630	2.8038	3.1661	2.6078	3.8044	1.7686
C14	3.9632	4.7836	4.2772	4.2489	1.5453	2.1984	2.1866	2.1784	2.6016	2.8629	2.8110	1.5493	2.1684		1.0997	1.5457	2.1911	2.1804	2.1906	2.1670
H15	4.2047	4.8895	4.7612	4.3996	2.1641	2.5140	2.5142	3.0747	2.7783	3.1279	2.5380	2.1603	3.0630	1.0997		2.1622	2.5080	3.0745	2.5113	2.5259
C16	5.0855	6.0322	5.2584	5.1655	2.5295	3.4962	2.7526	2.7835	3.9392	4.3096	4.1848	2.5359	2.8038	1.5457	2.1622		1.0963	1.0972	1.0962	2.6777
H17	5.1455	6.1252	5.3963	4.9906	3.4924	4.3526	3.7620	3.7936	4.1803	4.7867	4.3144	2.7715	3.1661	2.1911	2.5080	1.0963		1.7779	1.7785	2.4550
H18	5.2541	6.2558	5.1966	5.3898	2.7810	3.7982	3.1051	2.5842	4.2726	4.5520	4.7592	2.7880	2.6078	2.1804	3.0745	1.0972	1.7779		1.7771	3.0082
H19	6.0396	6.9277	6.2588	6.1595	2.7644	3.7693	2.5332	3.1251	4.7707	5.0224	4.8875	3.4980	3.8044	2.1906	2.5113	1.0962	1.7785	1.7771		3.6989
H20	2.7481	3.7597	3.0921	2.5481	3.4962	3.8522	4.3284	3.7638	2.1605	3.0704	2.5148	1.0995	1.7686	2.1670	2.5259	2.6777	2.4550	3.0082	3.6989

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	109.275	C1	C9	H11	109.496
C1	C9	C12	111.867	H2	C1	H3	108.226
H2	C1	H4	108.229	H2	C1	C9	111.165
H3	C1	H4	108.067	H3	C1	C9	110.521
H4	C1	C9	110.530	C5	C14	C12	111.704
C5	C14	H15	108.635	C5	C14	C16	109.838
H6	C5	H7	108.087	H6	C5	H8	108.394
H6	C5	C14	111.616	H7	C5	H8	108.188
H7	C5	C14	110.580	H8	C5	C14	109.877
C9	C12	H13	109.386	C9	C12	C14	114.455
C9	C12	H20	108.397	H10	C9	H11	107.264
H10	C9	C12	109.821	H11	C9	C12	109.007
C12	C14	H15	108.075	C12	C14	C16	110.043
H13	C12	C14	108.692	H13	C12	H20	107.056
C14	C12	H20	108.601	C14	C16	H17	110.916
C14	C16	H18	110.017	C14	C16	H19	110.886
H15	C14	C16	108.462	H17	C16	H18	108.291
H17	C16	H19	108.418	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	ESP
1	C	-0.550	-0.337
2	H	0.184	0.084
3	H	0.185	0.088
4	H	0.185	0.090
5	C	-0.531	-0.456
6	H	0.187	0.100
7	H	0.183	0.118
8	H	0.181	0.128
9	C	-0.385	0.094
10	H	0.190	0.023
11	H	0.183	0.007
12	C	-0.326	-0.263
13	H	0.177	0.084
14	C	-0.247	0.260
15	H	0.184	0.016
16	C	-0.526	-0.476
17	H	0.182	0.113
18	H	0.182	0.121
19	H	0.182	0.126
20	H	0.180	0.079

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	-0.007	0.007	-0.016	0.019

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	10.445	0.008	-0.003
y	0.008	8.765	0.018
z	-0.003	0.018	8.191

<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-)