CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-235.270460
Energy at 298.15K	-235.286001
Nuclear repulsion energy	253.546840

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	2947	57.44
2	A	3253	2937	123.38
3	A	3251	2935	114.32
4	A	3250	2934	53.85
5	A	3247	2932	25.78
6	A	3238	2924	3.95
7	A	3219	2907	20.16
8	A	3190	2880	12.38
9	A	3182	2873	21.50
10	A	3181	2872	42.60
11	A	3176	2867	71.50
12	A	3174	2866	27.15
13	A	3158	2851	24.45
14	A	3152	2846	6.31
15	A	1670	1508	16.19
16	A	1667	1505	2.52
17	A	1661	1500	4.02
18	A	1657	1496	9.37
19	A	1655	1494	1.66
20	A	1654	1494	1.40
21	A	1650	1490	1.27
22	A	1642	1482	0.30
23	A	1586	1432	6.94
24	A	1578	1425	3.19
25	A	1567	1415	7.86
26	A	1540	1391	2.38
27	A	1514	1367	3.72
28	A	1508	1361	1.27
29	A	1462	1320	0.41
30	A	1454	1313	0.42
31	A	1407	1270	1.14
32	A	1337	1207	0.45
33	A	1315	1187	4.46
34	A	1280	1156	2.84
35	A	1182	1068	1.55
36	A	1139	1029	0.05
37	A	1127	1017	0.85
38	A	1061	958	0.38
39	A	1048	946	1.73
40	A	1033	933	2.31
41	A	978	883	1.15
42	A	956	864	0.81
43	A	877	792	0.39
44	A	821	741	2.83
45	A	490	443	0.08
46	A	483	436	0.16
47	A	412	372	0.10
48	A	348	314	0.01
49	A	269	243	0.00
50	A	255	231	0.00
51	A	238	215	0.00
52	A	197	178	0.03
53	A	115	104	0.01
54	A	75	68	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44421.4 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 40108.0 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 HF/6-31G

A	B	C
0.22113	0.05670	0.04876

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.841	-0.216	0.144
H2	3.667	0.399	-0.196
H3	2.901	-0.283	1.226
H4	2.984	-1.215	-0.257
C5	-1.455	1.375	0.194
H6	-0.758	2.140	-0.126
H7	-2.440	1.663	-0.159
H8	-1.480	1.378	1.280
C9	1.495	0.368	-0.298
H10	1.408	1.380	0.083
H11	1.473	0.443	-1.382
C12	0.306	-0.478	0.174
H13	0.290	-0.502	1.263
C14	-1.071	-0.013	-0.336
H15	-1.020	0.043	-1.422
C16	-2.151	-1.041	0.031
H17	-1.917	-2.020	-0.375
H18	-2.239	-1.140	1.109
H19	-3.121	-0.745	-0.355
H20	0.464	-1.505	-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		1.0845	1.0854	1.0853	4.5819	4.3105	5.6134	4.7436	1.5319	2.1464	2.1526	2.5487	2.8004	3.9464	4.1746	5.0609	5.1143	5.2522	6.0057	2.7195
H2	1.0845		1.7528	1.7531	5.2294	4.7564	6.2368	5.4435	2.1746	2.4794	2.4945	3.4935	3.7876	4.7580	4.8580	5.9980	6.0877	6.2408	6.8854	3.7262
H3	1.0854	1.7528		1.7529	4.7737	4.5919	5.8504	4.6851	2.1723	2.5102	3.0602	2.8065	2.6203	4.2761	4.7424	5.2462	5.3651	5.2116	6.2425	3.0534
H4	1.0853	1.7531	1.7529		5.1593	5.0275	6.1406	5.3859	2.1729	3.0551	2.5090	2.8106	3.1743	4.2296	4.3557	5.1458	4.9675	5.3986	6.1234	2.5386
C5	4.5819	5.2294	4.7737	5.1593		1.0832	1.0850	1.0864	3.1565	2.8651	3.4545	2.5570	2.7770	1.5355	2.1395	2.5201	3.4733	2.7886	2.7512	3.4781
H6	4.3105	4.7564	4.5919	5.0275	1.0832		1.7486	1.7548	2.8723	2.3047	3.0727	2.8424	3.1634	2.1864	2.4793	3.4765	4.3255	3.8046	3.7358	3.8445
H7	5.6134	6.2368	5.8504	6.1406	1.0850	1.7486		1.7539	4.1452	3.8655	4.2777	3.4978	3.7630	2.1714	2.4968	2.7260	3.7257	3.0827	2.5093	4.2971
H8	4.7436	5.4435	4.6851	5.3859	1.0864	1.7548	1.7539		3.5159	3.1260	4.0849	2.8030	2.5816	2.1715	3.0491	2.8041	3.8043	2.6348	3.1416	3.7594
C9	1.5319	2.1746	2.1723	2.1729	3.1565	2.8723	4.1452	3.5159		1.0852	1.0875	1.5339	2.1552	2.5946	2.7743	3.9228	4.1650	4.2653	4.7484	2.1426
H10	2.1464	2.4794	2.5102	3.0551	2.8651	2.3047	3.8655	3.1260	1.0852		1.7407	2.1624	2.4868	2.8741	3.1537	4.3046	4.7770	4.5495	5.0211	3.0442
H11	2.1526	2.4945	3.0602	2.5090	3.4545	3.0727	4.2777	4.0849	1.0875	1.7407		2.1528	3.0481	2.7886	2.5254	4.1636	4.3095	4.7424	4.8551	2.5157
C12	2.5487	3.4935	2.8065	2.8106	2.5570	2.8424	3.4978	2.8030	1.5339	2.1624	2.1528		1.0891	1.5401	2.1401	2.5246	2.7600	2.7903	3.4774	1.0881
H13	2.8004	3.7876	2.6203	3.1743	2.7770	3.1634	3.7630	2.5816	2.1552	2.4868	3.0481	1.0891		2.1558	3.0373	2.7870	3.1393	2.6123	3.7826	1.7417
C14	3.9464	4.7580	4.2761	4.2296	1.5355	2.1864	2.1714	2.1715	2.5946	2.8741	2.7886	1.5401	2.1558		1.0891	1.5355	2.1777	2.1727	2.1764	2.1481
H15	4.1746	4.8580	4.7424	4.3557	2.1395	2.4793	2.4968	3.0491	2.7743	3.1537	2.5254	2.1401	3.0373	1.0891		2.1373	2.4818	3.0486	2.4849	2.4935
C16	5.0609	5.9980	5.2462	5.1458	2.5201	3.4765	2.7260	2.8041	3.9228	4.3046	4.1636	2.5246	2.7870	1.5355	2.1373		1.0849	1.0862	1.0849	2.6620
H17	5.1143	6.0877	5.3651	4.9675	3.4733	4.3255	3.7257	3.8043	4.1650	4.7770	4.3095	2.7600	3.1393	2.1777	2.4818	1.0849		1.7548	1.7540	2.4461
H18	5.2522	6.2408	5.2116	5.3986	2.7886	3.8046	3.0827	2.6348	4.2653	4.5495	4.7424	2.7903	2.6123	2.1727	3.0486	1.0862	1.7548		1.7541	3.0039
H19	6.0057	6.8854	6.2425	6.1234	2.7512	3.7358	2.5093	3.1416	4.7484	5.0211	4.8551	3.4774	3.7826	2.1764	2.4849	1.0849	1.7540	1.7541		3.6701
H20	2.7195	3.7262	3.0534	2.5386	3.4781	3.8445	4.2971	3.7594	2.1426	3.0442	2.5157	1.0881	1.7417	2.1481	2.4935	2.6620	2.4461	3.0039	3.6701

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	109.005	C1	C9	H11	109.352
C1	C9	C12	112.469	H2	C1	H3	107.755
H2	C1	H4	107.790	H2	C1	C9	111.275
H3	C1	H4	107.719	H3	C1	C9	111.040
H4	C1	C9	111.097	C5	C14	C12	112.476
C5	C14	H15	107.998	C5	C14	C16	110.290
H6	C5	H7	107.505	H6	C5	H8	107.960
H6	C5	C14	112.059	H7	C5	H8	107.744
H7	C5	C14	110.740	H8	C5	C14	110.661
C9	C12	H13	109.323	C9	C12	C14	115.133
C9	C12	H20	108.403	H10	C9	H11	106.482
H10	C9	C12	110.122	H11	C9	C12	109.229
C12	C14	H15	107.731	C12	C14	C16	110.342
H13	C12	C14	108.945	H13	C12	H20	106.260
C14	C12	H20	108.408	C14	C16	H17	111.254
C14	C16	H18	110.771	C14	C16	H19	111.151
H15	C14	C16	107.833	H17	C16	H18	107.854
H17	C16	H19	107.874	H18	C16	H19	107.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.450	-0.196
2	H	0.151	0.041
3	H	0.149	0.041
4	H	0.148	0.044
5	C	-0.441	-0.270
6	H	0.154	0.045
7	H	0.150	0.057
8	H	0.145	0.061
9	C	-0.304	0.166
10	H	0.154	-0.022
11	H	0.148	-0.035
12	C	-0.272	-0.135
13	H	0.143	0.021
14	C	-0.178	0.324
15	H	0.152	-0.053
16	C	-0.438	-0.288
17	H	0.149	0.055
18	H	0.146	0.058
19	H	0.149	0.065
20	H	0.147	0.020

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

	x	y	z	Total
	0.017	0.031	-0.081	0.089
CHELPG	0.003	0.023	-0.056	0.060
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.952	0.065	0.052
y	0.065	-42.593	0.155
z	0.052	0.155	-42.061

Traceless
	x	y	z
x	-0.625	0.065	0.052
y	0.065	-0.087	0.155
z	0.052	0.155	0.711

Polar
3z²-r²	1.423
x²-y²	-0.359
xy	0.065
xz	0.052
yz	0.155

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

	x	y	z
x	10.266	0.015	-0.003
y	0.015	8.885	0.017
z	-0.003	0.017	8.424

<r²> (average value of r²) Å²

<r²>	253.637
(<r²>)^1/2	15.926

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

using model chemistry: HF/6-31G

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: HF/6-31G

States and conformations

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