CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-236.812696
Energy at 298.15K	-236.803176
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2996	91.50
2	A'	3107	2984	105.61
3	A'	3106	2983	0.66
4	A'	3058	2937	58.37
5	A'	3046	2925	11.39
6	A'	3041	2920	22.62
7	A'	3023	2903	67.19
8	A'	2991	2872	12.50
9	A'	1550	1488	3.97
10	A'	1539	1478	8.49
11	A'	1527	1466	10.10
12	A'	1519	1459	0.60
13	A'	1444	1387	1.32
14	A'	1440	1382	5.07
15	A'	1398	1342	1.81
16	A'	1389	1334	0.31
17	A'	1322	1269	1.33
18	A'	1213	1165	0.10
19	A'	1185	1138	0.80
20	A'	1069	1026	0.03
21	A'	982	943	1.52
22	A'	970	931	2.50
23	A'	829	796	1.38
24	A'	773	742	3.35
25	A'	437	420	0.18
26	A'	387	372	0.13
27	A'	239	230	0.02
28	A'	203	195	0.01
29	A'	83	80	0.00
30	A"	3125	3001	19.22
31	A"	3114	2991	24.66
32	A"	3106	2983	22.74
33	A"	3049	2928	4.51
34	A"	3044	2923	37.85
35	A"	3016	2896	0.58
36	A"	1539	1478	3.93
37	A"	1531	1470	0.00
38	A"	1528	1467	1.46
39	A"	1509	1449	0.02
40	A"	1440	1383	1.76
41	A"	1407	1351	0.70
42	A"	1329	1277	2.02
43	A"	1294	1243	3.86
44	A"	1187	1140	6.44
45	A"	1069	1026	1.86
46	A"	1039	998	0.00
47	A"	1003	963	6.24
48	A"	891	856	0.02
49	A"	780	749	0.19
50	A"	456	438	0.19
51	A"	324	311	0.02
52	A"	274	263	0.03
53	A"	209	201	0.04
54	A"	82	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41666.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 40012.3 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/6-31G*

A	B	C
0.21712	0.06115	0.05262

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.204	0.000
C2	-1.537	0.187	0.000
H3	0.328	1.256	0.000
C4	0.583	-0.461	1.264
C5	0.583	-0.461	-1.264
C6	0.243	0.240	2.585
C7	0.243	0.240	-2.585
H8	-1.913	-0.845	0.000
H9	-1.948	0.691	0.881
H10	-1.948	0.691	-0.881
H11	0.243	-1.507	1.307
H12	0.243	-1.507	-1.307
H13	1.676	-0.503	1.161
H14	1.676	-0.503	-1.161
H15	0.755	-0.242	3.426
H16	0.755	-0.242	-3.426
H17	0.556	1.292	2.566
H18	-0.831	0.217	2.801
H19	0.556	1.292	-2.566
H20	-0.831	0.217	-2.801

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		1.5370	1.1026	1.5430	1.5430	2.5966	2.5966	2.1818	2.1928	2.1928	2.1667	2.1667	2.1581	2.1581	3.5361	3.5361	2.8417	2.9213	2.8417	2.9213
C2	1.5370		2.1499	2.5520	2.5520	3.1387	3.1387	1.0986	1.0950	1.0950	2.7834	2.7834	3.4854	3.4854	4.1438	4.1438	3.4902	2.8883	3.4902	2.8883
H3	1.1026	2.1499		2.1481	2.1481	2.7790	2.7790	3.0725	2.5055	2.5055	3.0582	3.0582	2.5020	2.5020	3.7634	3.7634	2.5761	3.2043	2.5761	3.2043
C4	1.5430	2.5520	2.1481		2.5288	1.5334	3.9275	2.8243	2.8073	3.5123	1.1003	2.7967	1.0990	2.6609	2.1792	4.6984	2.1833	2.1953	4.2123	4.3570
C5	1.5430	2.5520	2.1481	2.5288		3.9275	1.5334	2.8243	3.5123	2.8073	2.7967	1.1003	2.6609	1.0990	4.6984	2.1792	4.2123	4.3570	2.1833	2.1953
C6	2.5966	3.1387	2.7790	1.5334	3.9275		5.1699	3.5365	2.8118	4.1250	2.1644	4.2661	2.1527	4.0791	1.0961	6.0517	1.0974	1.0954	5.2663	5.4916
C7	2.5966	3.1387	2.7790	3.9275	1.5334	5.1699		3.5365	4.1250	2.8118	4.2661	2.1644	4.0791	2.1527	6.0517	1.0961	5.2663	5.4916	1.0974	1.0954
H8	2.1818	1.0986	3.0725	2.8243	2.8243	3.5365	3.5365		1.7711	1.7711	2.6071	2.6071	3.7881	3.7881	4.3836	4.3836	4.1525	3.1847	4.1525	3.1847
H9	2.1928	1.0950	2.5055	2.8073	3.5123	2.8118	4.1250	1.7711		1.7619	3.1329	3.7975	3.8262	4.3279	3.8277	5.1694	3.0770	2.2710	4.3023	3.8764
H10	2.1928	1.0950	2.5055	3.5123	2.8073	4.1250	2.8118	1.7711	1.7619		3.7975	3.1329	4.3279	3.8262	5.1694	3.8277	4.3023	3.8764	3.0770	2.2710
H11	2.1667	2.7834	3.0582	1.1003	2.7967	2.1644	4.2661	2.6071	3.1329	3.7975		2.6142	1.7560	3.0256	2.5199	4.9255	3.0844	2.5213	4.7884	4.5825
H12	2.1667	2.7834	3.0582	2.7967	1.1003	4.2661	2.1644	2.6071	3.7975	3.1329	2.6142		3.0256	1.7560	4.9255	2.5199	4.7884	4.5825	3.0844	2.5213
H13	2.1581	3.4854	2.5020	1.0990	2.6609	2.1527	4.0791	3.7881	3.8262	4.3279	1.7560	3.0256		2.3221	2.4589	4.6857	2.5394	3.0811	4.2854	4.7434
H14	2.1581	3.4854	2.5020	2.6609	1.0990	4.0791	2.1527	3.7881	4.3279	3.8262	3.0256	1.7560	2.3221		4.6857	2.4589	4.2854	4.7434	2.5394	3.0811
H15	3.5361	4.1438	3.7634	2.1792	4.6984	1.0961	6.0517	4.3836	3.8277	5.1694	2.5199	4.9255	2.4589	4.6857		6.8515	1.7696	1.7652	6.1879	6.4415
H16	3.5361	4.1438	3.7634	4.6984	2.1792	6.0517	1.0961	4.3836	5.1694	3.8277	4.9255	2.5199	4.6857	2.4589	6.8515		6.1879	6.4415	1.7696	1.7652
H17	2.8417	3.4902	2.5761	2.1833	4.2123	1.0974	5.2663	4.1525	3.0770	4.3023	3.0844	4.7884	2.5394	4.2854	1.7696	6.1879		1.7700	5.1315	5.6458
H18	2.9213	2.8883	3.2043	2.1953	4.3570	1.0954	5.4916	3.1847	2.2710	3.8764	2.5213	4.5825	3.0811	4.7434	1.7652	6.4415	1.7700		5.6458	5.6012
H19	2.8417	3.4902	2.5761	4.2123	2.1833	5.2663	1.0974	4.1525	4.3023	3.0770	4.7884	3.0844	4.2854	2.5394	6.1879	1.7696	5.1315	5.6458		1.7700
H20	2.9213	2.8883	3.2043	4.3570	2.1953	5.4916	1.0954	3.1847	3.8764	2.2710	4.5825	2.5213	4.7434	3.0811	6.4415	1.7652	5.6458	5.6012	1.7700

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	110.662	C1	C2	H9	111.747
C1	C2	H10	111.747	C1	C4	C6	115.179
C1	C4	H11	108.939	C1	C4	H13	108.393
C1	C5	C7	115.179	C1	C5	H12	108.939
C1	C5	H14	108.393	C2	C1	H3	107.908
C2	C1	C4	111.884	C2	C1	C5	111.884
H3	C1	C4	107.429	H3	C1	C5	107.429
C4	C1	C5	110.078	C4	C6	H15	110.832
C4	C6	H17	111.122	C4	C6	H18	112.196
C5	C7	H16	110.832	C5	C7	H19	111.122
C5	C7	H20	112.196	C6	C4	H11	109.410
C6	C4	H13	108.584	C7	C5	H12	109.410
C7	C5	H14	108.584	H8	C2	H9	107.672
H8	C2	H10	107.672	H9	C2	H10	107.132
H11	C4	H13	105.933	H12	C5	H14	105.933
H15	C6	H17	107.546	H15	C6	H18	107.295
H16	C7	H19	107.546	H16	C7	H20	107.295
H17	C6	H18	107.635	H19	C7	H20	107.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.057	-0.129	0.193
2	C	-0.453	0.035	-0.343
3	H	0.114	0.030	-0.008
4	C	-0.246	0.022	-0.005
5	C	-0.246	-0.237	-0.005
6	C	-0.448	0.051	-0.173
7	C	-0.448	0.048	-0.173
8	H	0.136	0.047	0.086
9	H	0.144	0.036	0.080
10	H	0.144	-0.017	0.080
11	H	0.126	-0.019	0.004
12	H	0.126	0.215	0.004
13	H	0.127	0.036	-0.001
14	H	0.127	-0.019	-0.001
15	H	0.141	-0.017	0.050
16	H	0.141	-0.129	0.050
17	H	0.140	0.022	0.036
18	H	0.146	0.030	0.045
19	H	0.140	0.035	0.036
20	H	0.146	-0.040	0.045

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

	x	y	z	Total
	0.057	0.000	0.000	0.057
CHELPG	0.000	-0.009	-0.010	0.013
AIM
ESP	-0.001	0.012	0.000	0.012

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	240.096
(<r²>)^1/2	15.495

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

using model chemistry: G3B3

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: G3B3

States and conformations

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