CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-42.354215
Energy at 298.15K	-42.369122
Nuclear repulsion energy	146.879531

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	2992	131.17
2	A'	3074	2979	149.11
3	A'	3071	2977	10.21
4	A'	3030	2938	64.29
5	A'	3011	2919	8.50
6	A'	3007	2915	39.19
7	A'	2994	2903	84.16
8	A'	2966	2875	12.39
9	A'	1531	1484	4.94
10	A'	1519	1473	12.42
11	A'	1507	1461	12.43
12	A'	1499	1453	0.15
13	A'	1422	1378	2.99
14	A'	1419	1376	5.25
15	A'	1375	1333	1.62
16	A'	1364	1322	0.28
17	A'	1301	1261	2.24
18	A'	1190	1154	0.14
19	A'	1164	1128	0.60
20	A'	1046	1014	0.05
21	A'	964	935	1.18
22	A'	951	922	2.27
23	A'	814	789	1.04
24	A'	758	734	2.75
25	A'	430	417	0.17
26	A'	379	367	0.07
27	A'	231	224	0.00
28	A'	198	192	0.00
29	A'	80	78	0.00
30	A"	3091	2997	26.09
31	A"	3079	2985	30.80
32	A"	3071	2977	35.52
33	A"	3019	2927	1.55
34	A"	3009	2917	55.44
35	A"	2987	2895	1.62
36	A"	1519	1473	4.59
37	A"	1511	1464	0.01
38	A"	1507	1461	1.86
39	A"	1489	1443	0.12
40	A"	1417	1374	2.53
41	A"	1386	1344	0.52
42	A"	1308	1268	1.18
43	A"	1272	1233	2.93
44	A"	1166	1130	5.83
45	A"	1048	1016	1.42
46	A"	1018	987	0.02
47	A"	984	954	6.20
48	A"	874	847	0.02
49	A"	763	740	0.18
50	A"	446	432	0.06
51	A"	313	304	0.00
52	A"	266	258	0.04
53	A"	200	193	0.02
54	A"	74	72	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41097.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 39840.0 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 B3LYP/CEP-121G*

A	B	C
0.21413	0.06036	0.05199

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.201	0.000
C2	-1.547	0.152	0.000
H3	0.308	1.261	0.000
C4	0.597	-0.459	1.272
C5	0.597	-0.459	-1.272
C6	0.252	0.250	2.601
C7	0.252	0.250	-2.601
H8	-1.902	-0.889	0.000
H9	-1.970	0.648	0.882
H10	-1.970	0.648	-0.882
H11	0.266	-1.510	1.322
H12	0.266	-1.510	-1.322
H13	1.692	-0.491	1.167
H14	1.692	-0.491	-1.167
H15	0.775	-0.223	3.443
H16	0.775	-0.223	-3.443
H17	0.553	1.307	2.575
H18	-0.822	0.215	2.824
H19	0.553	1.307	-2.575
H20	-0.822	0.215	-2.824

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5475	1.1044	1.5527	1.5527	2.6137	2.6137	2.1926	2.2043	2.2043	2.1777	2.1777	2.1688	2.1688	3.5543	3.5543	2.8569	2.9412	2.8569	2.9412
C2	1.5475		2.1613	2.5668	2.5668	3.1639	3.1639	1.1006	1.0969	1.0969	2.7917	2.7917	3.5024	3.5024	4.1695	4.1695	3.5178	2.9163	3.5178	2.9163
H3	1.1044	2.1613		2.1594	2.1594	2.7913	2.7913	3.0842	2.5188	2.5188	3.0701	3.0701	2.5193	2.5193	3.7780	3.7780	2.5874	3.2167	2.5874	3.2167
C4	1.5527	2.5668	2.1594		2.5445	1.5453	3.9528	2.8374	2.8228	3.5295	1.1021	2.8178	1.1009	2.6740	2.1905	4.7242	2.1955	2.2082	4.2340	4.3872
C5	1.5527	2.5668	2.1594	2.5445		3.9528	1.5453	2.8374	3.5295	2.8228	2.8178	1.1021	2.6740	1.1009	4.7242	2.1905	4.2340	4.3872	2.1955	2.2082
C6	2.6137	3.1639	2.7913	1.5453	3.9528		5.2021	3.5643	2.8373	4.1506	2.1755	4.2992	2.1634	4.1013	1.0982	6.0848	1.0994	1.0972	5.2918	5.5304
C7	2.6137	3.1639	2.7913	3.9528	1.5453	5.2021		3.5643	4.1506	2.8373	4.2992	2.1755	4.1013	2.1634	6.0848	1.0982	5.2918	5.5304	1.0994	1.0972
H8	2.1926	1.1006	3.0842	2.8374	2.8374	3.5643	3.5643		1.7738	1.7738	2.6140	2.6140	3.8004	3.8004	4.4121	4.4121	4.1815	3.2191	4.1815	3.2191
H9	2.2043	1.0969	2.5188	2.8228	3.5295	2.8373	4.1506	1.7738		1.7642	3.1381	3.8093	3.8459	4.3483	3.8539	5.1961	3.1091	2.2971	4.3305	3.9040
H10	2.2043	1.0969	2.5188	3.5295	2.8228	4.1506	2.8373	1.7738	1.7642		3.8093	3.1381	4.3483	3.8459	5.1961	3.8539	4.3305	3.9040	3.1091	2.2971
H11	2.1777	2.7917	3.0701	1.1021	2.8178	2.1755	4.2992	2.6140	3.1381	3.8093		2.6432	1.7598	3.0439	2.5325	4.9611	3.0963	2.5328	4.8168	4.6199
H12	2.1777	2.7917	3.0701	2.8178	1.1021	4.2992	2.1755	2.6140	3.8093	3.1381	2.6432		3.0439	1.7598	4.9611	2.5325	4.8168	4.6199	3.0963	2.5328
H13	2.1688	3.5024	2.5193	1.1009	2.6740	2.1634	4.1013	3.8004	3.8459	4.3483	1.7598	3.0439		2.3337	2.4682	4.7075	2.5522	3.0929	4.3051	4.7694
H14	2.1688	3.5024	2.5193	2.6740	1.1009	4.1013	2.1634	3.8004	4.3483	3.8459	3.0439	1.7598	2.3337		4.7075	2.4682	4.3051	4.7694	2.5522	3.0929
H15	3.5543	4.1695	3.7780	2.1905	4.7242	1.0982	6.0848	4.4121	3.8539	5.1961	2.5325	4.9611	2.4682	4.7075		6.8854	1.7727	1.7680	6.2135	6.4819
H16	3.5543	4.1695	3.7780	4.7242	2.1905	6.0848	1.0982	4.4121	5.1961	3.8539	4.9611	2.5325	4.7075	2.4682	6.8854		6.2135	6.4819	1.7727	1.7680
H17	2.8569	3.5178	2.5874	2.1955	4.2340	1.0994	5.2918	4.1815	3.1091	4.3305	3.0963	4.8168	2.5522	4.3051	1.7727	6.2135		1.7732	5.1507	5.6777
H18	2.9412	2.9163	3.2167	2.2082	4.3872	1.0972	5.5304	3.2191	2.2971	3.9040	2.5328	4.6199	3.0929	4.7694	1.7680	6.4819	1.7732		5.6777	5.6481
H19	2.8569	3.5178	2.5874	4.2340	2.1955	5.2918	1.0994	4.1815	4.3305	3.1091	4.8168	3.0963	4.3051	2.5522	6.2135	1.7727	5.1507	5.6777		1.7732
H20	2.9412	2.9163	3.2167	4.3872	2.2082	5.5304	1.0972	3.2191	3.9040	2.2971	4.6199	2.5328	4.7694	3.0929	6.4819	1.7680	5.6777	5.6481	1.7732

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.655	C1	C2	H9	111.806
C1	C2	H10	111.806	C1	C4	C6	115.055
C1	C4	H11	109.043	C1	C4	H13	108.432
C1	C5	C7	115.055	C1	C5	H12	109.043
C1	C5	H14	108.432	C2	C1	H3	108.007
C2	C1	C4	111.775	C2	C1	C5	111.775
H3	C1	C4	107.517	H3	C1	C5	107.517
C4	C1	C5	110.042	C4	C6	H15	110.783
C4	C6	H17	111.108	C4	C6	H18	112.256
C5	C7	H16	110.783	C5	C7	H19	111.108
C5	C7	H20	112.256	C6	C4	H11	109.378
C6	C4	H13	108.516	C7	C5	H12	109.378
C7	C5	H14	108.516	H8	C2	H9	107.646
H8	C2	H10	107.646	H9	C2	H10	107.065
H11	C4	H13	106.033	H12	C5	H14	106.033
H15	C6	H17	107.543	H15	C6	H18	107.280
H16	C7	H19	107.543	H16	C7	H20	107.280
H17	C6	H18	107.655	H19	C7	H20	107.655

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.055
2	C	-0.613
3	H	0.124
4	C	-0.245
5	C	-0.245
6	C	-0.549
7	C	-0.549
8	H	0.150
9	H	0.167
10	H	0.167
11	H	0.138
12	H	0.138
13	H	0.149
14	H	0.149
15	H	0.167
16	H	0.167
17	H	0.155
18	H	0.160
19	H	0.155
20	H	0.160

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

	x	y	z	Total
	0.099	-0.002	0.000	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.267	0.275	0.000
y	0.275	-42.093	0.000
z	0.000	0.000	-43.047

Traceless
	x	y	z
x	0.304	0.275	0.000
y	0.275	0.564	0.000
z	0.000	0.000	-0.867

Polar
3z²-r²	-1.734
x²-y²	-0.173
xy	0.275
xz	0.000
yz	0.000

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

	x	y	z
x	10.435	-0.181	0.000
y	-0.181	9.897	0.000
z	0.000	0.000	12.380

<r²> (average value of r²) Å²

<r²>	202.040
(<r²>)^1/2	14.214

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: B3LYP/CEP-121G*

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, 3-methyl-)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)