CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-237.045603
Energy at 298.15K	-237.060595
Nuclear repulsion energy	251.389645

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3007	61.95
2	A	3121	3000	126.73
3	A	3120	2999	112.40
4	A	3118	2998	70.03
5	A	3115	2994	29.95
6	A	3108	2987	6.48
7	A	3084	2964	31.34
8	A	3054	2936	9.94
9	A	3031	2913	5.07
10	A	3029	2912	41.27
11	A	3028	2911	93.80
12	A	3024	2907	37.94
13	A	3014	2897	21.14
14	A	3007	2891	11.49
15	A	1534	1475	26.79
16	A	1530	1471	5.53
17	A	1526	1467	7.40
18	A	1522	1463	13.86
19	A	1519	1461	1.31
20	A	1518	1460	3.52
21	A	1514	1456	1.56
22	A	1505	1447	0.70
23	A	1440	1384	14.34
24	A	1436	1380	6.83
25	A	1423	1368	17.37
26	A	1398	1344	3.17
27	A	1374	1321	3.21
28	A	1367	1314	1.39
29	A	1329	1277	0.23
30	A	1316	1265	0.25
31	A	1277	1228	1.37
32	A	1216	1169	2.00
33	A	1209	1162	6.85
34	A	1180	1134	5.15
35	A	1103	1061	1.80
36	A	1063	1022	1.09
37	A	1038	997	0.89
38	A	981	943	3.88
39	A	975	937	3.39
40	A	941	905	4.34
41	A	908	872	1.53
42	A	876	842	2.37
43	A	819	787	1.10
44	A	756	726	6.85
45	A	446	429	0.23
46	A	441	424	0.39
47	A	378	363	0.12
48	A	318	306	0.06
49	A	244	234	0.04
50	A	234	225	0.02
51	A	211	203	0.01
52	A	179	172	0.09
53	A	109	105	0.01
54	A	75	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41602.4 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 39992.4 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/SDD

A	B	C
0.21750	0.05587	0.04806

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.862	-0.216	0.146
H2	3.698	0.405	-0.201
H3	2.920	-0.278	1.242
H4	3.008	-1.230	-0.252
C5	-1.457	1.388	0.196
H6	-0.744	2.156	-0.128
H7	-2.452	1.687	-0.160
H8	-1.479	1.390	1.295
C9	1.504	0.364	-0.303
H10	1.410	1.392	0.075
H11	1.481	0.433	-1.402
C12	0.306	-0.486	0.176
H13	0.291	-0.505	1.279
C14	-1.079	-0.014	-0.338
H15	-1.025	0.044	-1.439
C16	-2.173	-1.044	0.031
H17	-1.937	-2.038	-0.374
H18	-2.264	-1.139	1.123
H19	-3.153	-0.742	-0.361
H20	0.466	-1.527	-0.149

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		1.0983	1.0990	1.0990	4.6072	4.3250	5.6530	4.7692	1.5436	2.1683	2.1737	2.5700	2.8242	3.9758	4.2057	5.1032	5.1594	5.2986	6.0593	2.7470
H2	1.0983		1.7754	1.7756	5.2631	4.7756	6.2831	5.4788	2.1973	2.5080	2.5221	3.5275	3.8247	4.7980	4.8965	6.0516	6.1448	6.2994	6.9489	3.7664
H3	1.0990	1.7754		1.7738	4.7988	4.6073	5.8899	4.7053	2.1920	2.5362	3.0931	2.8307	2.6395	4.3084	4.7808	5.2906	5.4134	5.2564	6.2987	3.0854
H4	1.0990	1.7756	1.7738		5.1953	5.0558	6.1916	5.4216	2.1927	3.0887	2.5339	2.8351	3.2022	4.2652	4.3931	5.1918	5.0125	5.4488	6.1817	2.5618
C5	4.6072	5.2631	4.7988	5.1953		1.0970	1.0986	1.1000	3.1721	2.8689	3.4779	2.5729	2.7948	1.5473	2.1595	2.5404	3.5059	2.8106	2.7794	3.5088
H6	4.3250	4.7756	4.6073	5.0558	1.0970		1.7720	1.7762	2.8800	2.2940	3.0894	2.8595	3.1831	2.2066	2.5020	3.5084	4.3676	3.8390	3.7764	3.8770
H7	5.6530	6.2831	5.8899	6.1916	1.0986	1.7720		1.7757	4.1739	3.8802	4.3113	3.5277	3.7947	2.1937	2.5243	2.7520	3.7665	3.1099	2.5364	4.3412
H8	4.7692	5.4788	4.7053	5.4216	1.1000	1.7762	1.7757		3.5363	3.1360	4.1177	2.8209	2.5927	2.1908	3.0809	2.8285	3.8396	2.6535	3.1764	3.7914
C9	1.5436	2.1973	2.1920	2.1927	3.1721	2.8800	4.1739	3.5363		1.0994	1.1016	1.5451	2.1748	2.6110	2.7909	3.9512	4.1974	4.2999	4.7872	2.1632
H10	2.1683	2.5080	2.5362	3.0887	2.8689	2.2940	3.8802	3.1360	1.0994		1.7631	2.1807	2.5099	2.8886	3.1684	4.3323	4.8134	4.5826	5.0563	3.0763
H11	2.1737	2.5221	3.0931	2.5339	3.4779	3.0894	4.3113	4.1177	1.1016	1.7631		2.1716	3.0797	2.8084	2.5366	4.1934	4.3413	4.7824	4.8930	2.5384
C12	2.5700	3.5275	2.8307	2.8351	2.5729	2.8595	3.5277	2.8209	1.5451	2.1807	2.1716		1.1030	1.5512	2.1590	2.5449	2.7828	2.8155	3.5103	1.1022
H13	2.8242	3.8247	2.6395	3.2022	2.7948	3.1831	3.7947	2.5927	2.1748	2.5099	3.0797	1.1030		2.1755	3.0690	2.8136	3.1698	2.6367	3.8221	1.7647
C14	3.9758	4.7980	4.3084	4.2652	1.5473	2.2066	2.1937	2.1908	2.6110	2.8886	2.8084	1.5512	2.1755		1.1033	1.5466	2.1981	2.1917	2.1982	2.1704
H15	4.2057	4.8965	4.7808	4.3931	2.1595	2.5020	2.5243	3.0809	2.7909	3.1684	2.5366	2.1590	3.0690	1.1033		2.1587	2.5097	3.0815	2.5114	2.5208
C16	5.1032	6.0516	5.2906	5.1918	2.5404	3.5084	2.7520	2.8285	3.9512	4.3323	4.1934	2.5449	2.8136	1.5466	2.1587		1.0987	1.0998	1.0986	2.6881
H17	5.1594	6.1448	5.4134	5.0125	3.5059	4.3676	3.7665	3.8396	4.1974	4.8134	4.3413	2.7828	3.1698	2.1981	2.5097	1.0987		1.7759	1.7769	2.4670
H18	5.2986	6.2994	5.2564	5.4488	2.8106	3.8390	3.1099	2.6535	4.2999	4.5826	4.7824	2.8155	2.6367	2.1917	3.0815	1.0998	1.7759		1.7754	3.0358
H19	6.0593	6.9489	6.2987	6.1817	2.7794	3.7764	2.5364	3.1764	4.7872	5.0563	4.8930	3.5103	3.8221	2.1982	2.5114	1.0986	1.7769	1.7754		3.7092
H20	2.7470	3.7664	3.0854	2.5618	3.5088	3.8770	4.3412	3.7914	2.1632	3.0763	2.5384	1.1022	1.7647	2.1704	2.5208	2.6881	2.4670	3.0358	3.7092

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	109.097	C1	C9	H11	109.388
C1	C9	C12	112.620	H2	C1	H3	107.808
H2	C1	H4	107.819	H2	C1	C9	111.434
H3	C1	H4	107.611	H3	C1	C9	110.974
H4	C1	C9	111.029	C5	C14	C12	112.277
C5	C14	H15	107.949	C5	C14	C16	110.393
H6	C5	H7	107.622	H6	C5	H8	107.892
H6	C5	C14	111.993	H7	C5	H8	107.731
H7	C5	C14	110.878	H8	C5	C14	110.556
C9	C12	H13	109.282	C9	C12	C14	114.971
C9	C12	H20	108.434	H10	C9	H11	106.465
H10	C9	C12	109.958	H11	C9	C12	109.123
C12	C14	H15	107.646	C12	C14	C16	110.476
H13	C12	C14	108.926	H13	C12	H20	106.298
C14	C12	H20	108.579	C14	C16	H17	111.270
C14	C16	H18	110.698	C14	C16	H19	111.280
H15	C14	C16	107.932	H17	C16	H18	107.764
H17	C16	H19	107.940	H18	C16	H19	107.731

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.649
2	H	0.198
3	H	0.193
4	H	0.192
5	C	-0.672
6	H	0.204
7	H	0.192
8	H	0.187
9	C	-0.325
10	H	0.185
11	H	0.171
12	C	-0.302
13	H	0.162
14	C	0.033
15	H	0.160
16	C	-0.670
17	H	0.195
18	H	0.188
19	H	0.194
20	H	0.163

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

	x	y	z	Total
	0.010	0.012	-0.097	0.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.940	0.034	0.057
y	0.034	-41.434	0.190
z	0.057	0.190	-40.586

Traceless
	x	y	z
x	-0.930	0.034	0.057
y	0.034	-0.171	0.190
z	0.057	0.190	1.102

Polar
3z²-r²	2.204
x²-y²	-0.506
xy	0.034
xz	0.057
yz	0.190

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

	x	y	z
x	10.816	0.040	-0.005
y	0.040	9.145	-0.000
z	-0.005	-0.000	8.400

<r²> (average value of r²) Å²

<r²>	256.361
(<r²>)^1/2	16.011

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

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