CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-235.451226
Energy at 298.15K	-235.466250
Nuclear repulsion energy	251.479578

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3028	37.40
2	A	3051	3023	28.33
3	A	3050	3023	68.68
4	A	3047	3020	40.37
5	A	3044	3017	34.33
6	A	3037	3010	5.19
7	A	3016	2988	16.78
8	A	2987	2960	9.03
9	A	2976	2949	33.29
10	A	2973	2946	19.60
11	A	2971	2944	27.24
12	A	2967	2940	23.32
13	A	2958	2932	6.37
14	A	2947	2921	9.83
15	A	1527	1514	18.45
16	A	1523	1510	3.49
17	A	1522	1508	3.19
18	A	1520	1506	14.84
19	A	1511	1497	3.76
20	A	1506	1492	0.47
21	A	1503	1489	0.64
22	A	1487	1473	0.32
23	A	1415	1402	9.91
24	A	1411	1398	4.11
25	A	1395	1382	11.53
26	A	1358	1346	3.17
27	A	1347	1335	3.34
28	A	1340	1328	1.41
29	A	1325	1313	0.39
30	A	1293	1282	0.21
31	A	1268	1257	1.81
32	A	1192	1181	1.60
33	A	1180	1170	5.75
34	A	1150	1140	3.96
35	A	1068	1058	3.39
36	A	1035	1025	0.15
37	A	1021	1012	2.15
38	A	963	954	0.71
39	A	953	944	3.72
40	A	930	922	4.83
41	A	890	882	1.40
42	A	865	857	2.03
43	A	807	800	1.00
44	A	742	735	5.71
45	A	439	435	0.24
46	A	431	427	0.40
47	A	373	370	0.14
48	A	316	313	0.07
49	A	257	254	0.00
50	A	248	246	0.01
51	A	225	223	0.03
52	A	177	176	0.06
53	A	115	114	0.01
54	A	83	82	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40895.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 40523.8 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 PBEPBE/3-21G

A	B	C
0.21739	0.05621	0.04849

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.849	-0.214	0.167
H2	3.697	0.399	-0.187
H3	2.876	-0.237	1.272
H4	2.989	-1.246	-0.201
C5	-1.438	1.385	0.206
H6	-0.696	2.145	-0.091
H7	-2.429	1.708	-0.164
H8	-1.477	1.345	1.311
C9	1.499	0.357	-0.328
H10	1.389	1.399	0.027
H11	1.490	0.384	-1.435
C12	0.304	-0.492	0.165
H13	0.285	-0.493	1.274
C14	-1.077	-0.012	-0.353
H15	-1.029	0.047	-1.460
C16	-2.172	-1.032	0.040
H17	-1.942	-2.034	-0.365
H18	-2.235	-1.109	1.142
H19	-3.160	-0.718	-0.341
H20	0.460	-1.541	-0.160

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		1.1044	1.1053	1.1054	4.5754	4.2652	5.6259	4.7381	1.5463	2.1797	2.1839	2.5600	2.8069	3.9654	4.2129	5.0887	5.1524	5.2528	6.0514	2.7523
H2	1.1044		1.7907	1.7907	5.2438	4.7280	6.2640	5.4690	2.2024	2.5246	2.5353	3.5256	3.8178	4.7947	4.9065	6.0452	6.1439	6.2628	6.9491	3.7737
H3	1.1053	1.7907		1.7888	4.7308	4.5043	5.8295	4.6319	2.1924	2.5376	3.1038	2.8117	2.6040	4.2801	4.7739	5.2565	5.3962	5.1859	6.2664	3.0962
H4	1.1054	1.7907	1.7888		5.1663	5.0093	6.1710	5.3804	2.1925	3.1002	2.5352	2.8132	3.1715	4.2524	4.4048	5.1714	4.9964	5.3956	6.1737	2.5467
C5	4.5754	5.2438	4.7308	5.1663		1.1038	1.1052	1.1065	3.1576	2.8330	3.5029	2.5609	2.7636	1.5471	2.1752	2.5311	3.5026	2.7797	2.7718	3.5066
H6	4.2652	4.7280	4.5043	5.0093	1.1038		1.7892	1.7932	2.8410	2.2171	3.1126	2.8318	3.1284	2.2066	2.5274	3.5064	4.3702	3.8049	3.7860	3.8638
H7	5.6259	6.2640	5.8295	6.1710	1.1052	1.7892		1.7918	4.1570	3.8349	4.3276	3.5232	3.7781	2.1954	2.5295	2.7594	3.7789	3.1102	2.5393	4.3472
H8	4.7381	5.4690	4.6319	5.3804	1.1065	1.7932	1.7918		3.5383	3.1410	4.1557	2.8035	2.5466	2.1843	3.0926	2.7836	3.8006	2.5734	3.1332	3.7742
C9	1.5463	2.2024	2.1924	2.1925	3.1576	2.8410	4.1570	3.5383		1.1062	1.1079	1.5468	2.1830	2.6031	2.7873	3.9428	4.1909	4.2722	4.7819	2.1706
H10	2.1797	2.5246	2.5376	3.1002	2.8330	2.2171	3.8349	3.1410	1.1062		1.7830	2.1846	2.5215	2.8668	3.1437	4.3120	4.7998	4.5457	5.0310	3.0891
H11	2.1839	2.5353	3.1038	2.5352	3.5029	3.1126	4.3276	4.1557	1.1079	1.7830		2.1758	3.0927	2.8140	2.5412	4.1946	4.3327	4.7692	4.9026	2.5283
C12	2.5600	3.5256	2.8117	2.8132	2.5609	2.8318	3.5232	2.8035	1.5468	2.1846	2.1758		1.1097	1.5512	2.1696	2.5373	2.7755	2.7892	3.5081	1.1093
H13	2.8069	3.8178	2.6040	3.1715	2.7636	3.1284	3.7781	2.5466	2.1830	2.5215	3.0927	1.1097		2.1762	3.0814	2.8015	3.1652	2.5966	3.8115	1.7848
C14	3.9654	4.7947	4.2801	4.2524	1.5471	2.2066	2.1954	2.1843	2.6031	2.8668	2.8140	1.5512	2.1762		1.1097	1.5474	2.1994	2.1860	2.1992	2.1767
H15	4.2129	4.9065	4.7739	4.4048	2.1752	2.5274	2.5295	3.0926	2.7873	3.1437	2.5412	2.1696	3.0814	1.1097		2.1739	2.5237	3.0927	2.5261	2.5357
C16	5.0887	6.0452	5.2565	5.1714	2.5311	3.5064	2.7594	2.7836	3.9428	4.3120	4.1946	2.5373	2.8015	1.5474	2.1739		1.1052	1.1063	1.1051	2.6882
H17	5.1524	6.1439	5.3962	4.9964	3.5026	4.3702	3.7789	3.8006	4.1909	4.7998	4.3327	2.7755	3.1652	2.1994	2.5237	1.1052		1.7929	1.7942	2.4605
H18	5.2528	6.2628	5.1859	5.3956	2.7797	3.8049	3.1102	2.5734	4.2722	4.5457	4.7692	2.7892	2.5966	2.1860	3.0927	1.1063	1.7929		1.7919	3.0239
H19	6.0514	6.9491	6.2664	6.1737	2.7718	3.7860	2.5393	3.1332	4.7819	5.0310	4.9026	3.5081	3.8115	2.1992	2.5261	1.1051	1.7942	1.7919		3.7170
H20	2.7523	3.7737	3.0962	2.5467	3.5066	3.8638	4.3472	3.7742	2.1706	3.0891	2.5283	1.1093	1.7848	2.1767	2.5357	2.6882	2.4605	3.0239	3.7170

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	109.404	C1	C9	H11	109.628
C1	C9	C12	111.711	H2	C1	H3	108.270
H2	C1	H4	108.265	H2	C1	C9	111.287
H3	C1	H4	108.029	H3	C1	C9	110.442
H4	C1	C9	110.445	C5	C14	C12	111.490
C5	C14	H15	108.798	C5	C14	C16	109.759
H6	C5	H7	108.178	H6	C5	H8	108.439
H6	C5	C14	111.597	H7	C5	H8	108.220
H7	C5	C14	110.629	H8	C5	C14	109.684
C9	C12	H13	109.423	C9	C12	C14	114.330
C9	C12	H20	108.492	H10	C9	H11	107.279
H10	C9	C12	109.747	H11	C9	C12	108.967
C12	C14	H15	108.104	C12	C14	C16	109.941
H13	C12	C14	108.600	H13	C12	H20	107.094
C14	C12	H20	108.660	C14	C16	H17	110.923
C14	C16	H18	109.809	C14	C16	H19	110.915
H15	C14	C16	108.683	H17	C16	H18	108.325
H17	C16	H19	108.532	H18	C16	H19	108.255

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.592
2	H	0.199
3	H	0.200
4	H	0.199
5	C	-0.571
6	H	0.201
7	H	0.198
8	H	0.195
9	C	-0.416
10	H	0.204
11	H	0.198
12	C	-0.352
13	H	0.191
14	C	-0.269
15	H	0.199
16	C	-0.566
17	H	0.196
18	H	0.196
19	H	0.196
20	H	0.194

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

	x	y	z	Total
	0.010	0.017	-0.039	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.734	0.010	0.020
y	0.010	-41.586	0.130
z	0.020	0.130	-41.226

Traceless
	x	y	z
x	-0.329	0.010	0.020
y	0.010	-0.106	0.130
z	0.020	0.130	0.434

Polar
3z²-r²	0.869
x²-y²	-0.148
xy	0.010
xz	0.020
yz	0.130

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

	x	y	z
x	10.801	0.005	-0.000
y	0.005	8.994	0.013
z	-0.000	0.013	8.356

<r²> (average value of r²) Å²

<r²>	254.958
(<r²>)^1/2	15.967

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

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