CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-237.102812
Energy at 298.15K	-237.117855
Nuclear repulsion energy	255.400403

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'	3119	2996	86.73
2	A'	3107	2985	99.29
3	A'	3106	2984	1.38
4	A'	3058	2938	54.70
5	A'	3041	2922	11.64
6	A'	3037	2918	23.33
7	A'	3021	2902	66.03
8	A'	2990	2873	11.84
9	A'	1533	1473	3.77
10	A'	1522	1463	7.81
11	A'	1510	1451	9.31
12	A'	1503	1444	0.80
13	A'	1430	1374	1.11
14	A'	1426	1370	5.29
15	A'	1387	1333	1.75
16	A'	1378	1324	0.19
17	A'	1313	1261	1.23
18	A'	1205	1158	0.09
19	A'	1179	1133	0.77
20	A'	1065	1023	0.04
21	A'	977	939	1.67
22	A'	964	926	2.40
23	A'	825	792	1.35
24	A'	770	740	3.45
25	A'	437	420	0.19
26	A'	387	372	0.12
27	A'	238	229	0.01
28	A'	203	195	0.01
29	A'	83	80	0.00
30	A"	3124	3002	18.93
31	A"	3114	2992	22.68
32	A"	3106	2984	21.05
33	A"	3049	2929	0.73
34	A"	3040	2921	41.61
35	A"	3013	2895	0.50
36	A"	1523	1463	3.82
37	A"	1515	1455	0.00
38	A"	1512	1453	1.28
39	A"	1493	1434	0.03
40	A"	1426	1370	1.69
41	A"	1396	1342	0.55
42	A"	1319	1267	1.77
43	A"	1285	1234	3.83
44	A"	1180	1134	6.46
45	A"	1061	1020	1.98
46	A"	1034	993	0.01
47	A"	997	958	6.31
48	A"	888	853	0.02
49	A"	775	745	0.20
50	A"	456	438	0.20
51	A"	322	309	0.02
52	A"	274	264	0.03
53	A"	210	202	0.05
54	A"	84	80	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41503.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 39876.3 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
0.21745	0.06118	0.05265

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	-1.536	0.183	0.000
H3	0.325	1.258	0.000
C4	0.585	-0.458	1.264
C5	0.585	-0.458	-1.264
C6	0.241	0.239	2.585
C7	0.241	0.239	-2.585
H8	-1.909	-0.849	0.000
H9	-1.949	0.685	0.880
H10	-1.949	0.685	-0.880
H11	0.251	-1.505	1.305
H12	0.251	-1.505	-1.305
H13	1.678	-0.495	1.161
H14	1.678	-0.495	-1.161
H15	0.752	-0.241	3.425
H16	0.752	-0.241	-3.425
H17	0.549	1.291	2.568
H18	-0.832	0.212	2.799
H19	0.549	1.291	-2.568
H20	-0.832	0.212	-2.799

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		1.5366	1.1020	1.5426	1.5426	2.5961	2.5961	2.1806	2.1919	2.1919	2.1653	2.1653	2.1569	2.1569	3.5349	3.5349	2.8417	2.9199	2.8417	2.9199
C2	1.5366		2.1490	2.5515	2.5515	3.1371	3.1371	1.0975	1.0939	1.0939	2.7834	2.7834	3.4841	3.4841	4.1412	4.1412	3.4886	2.8862	3.4886	2.8862
H3	1.1020	2.1490		2.1472	2.1472	2.7793	2.7793	3.0706	2.5043	2.5043	3.0562	3.0562	2.5001	2.5001	3.7630	3.7630	2.5777	3.2038	2.5777	3.2038
C4	1.5426	2.5515	2.1472		2.5282	1.5328	3.9267	2.8235	2.8067	3.5109	1.0995	2.7942	1.0981	2.6603	2.1783	4.6972	2.1822	2.1941	4.2125	4.3550
C5	1.5426	2.5515	2.1472	2.5282		3.9267	1.5328	2.8235	3.5109	2.8067	2.7942	1.0995	2.6603	1.0981	4.6972	2.1783	4.2125	4.3550	2.1822	2.1941
C6	2.5961	3.1371	2.7793	1.5328	3.9267		5.1693	3.5337	2.8106	4.1227	2.1635	4.2629	2.1520	4.0787	1.0950	6.0506	1.0963	1.0944	5.2677	5.4894
C7	2.5961	3.1371	2.7793	3.9267	1.5328	5.1693		3.5337	4.1227	2.8106	4.2629	2.1635	4.0787	2.1520	6.0506	1.0950	5.2677	5.4894	1.0963	1.0944
H8	2.1806	1.0975	3.0706	2.8235	2.8235	3.5337	3.5337		1.7692	1.7692	2.6075	2.6075	3.7868	3.7868	4.3800	4.3800	4.1494	3.1811	4.1494	3.1811
H9	2.1919	1.0939	2.5043	2.8067	3.5109	2.8106	4.1227	1.7692		1.7598	3.1333	3.7961	3.8244	4.3258	3.8253	5.1661	3.0751	2.2700	4.3004	3.8735
H10	2.1919	1.0939	2.5043	3.5109	2.8067	4.1227	2.8106	1.7692	1.7598		3.7961	3.1333	4.3258	3.8244	5.1661	3.8253	4.3004	3.8735	3.0751	2.2700
H11	2.1653	2.7834	3.0562	1.0995	2.7942	2.1635	4.2629	2.6075	3.1333	3.7961		2.6100	1.7542	3.0230	2.5187	4.9217	3.0827	2.5207	4.7860	4.5786
H12	2.1653	2.7834	3.0562	2.7942	1.0995	4.2629	2.1635	2.6075	3.7961	3.1333	2.6100		3.0230	1.7542	4.9217	2.5187	4.7860	4.5786	3.0827	2.5207
H13	2.1569	3.4841	2.5001	1.0981	2.6603	2.1520	4.0787	3.7868	3.8244	4.3258	1.7542	3.0230		2.3223	2.4589	4.6856	2.5382	3.0793	4.2859	4.7415
H14	2.1569	3.4841	2.5001	2.6603	1.0981	4.0787	2.1520	3.7868	4.3258	3.8244	3.0230	1.7542	2.3223		4.6856	2.4589	4.2859	4.7415	2.5382	3.0793
H15	3.5349	4.1412	3.7630	2.1783	4.6972	1.0950	6.0506	4.3800	3.8253	5.1661	2.5187	4.9217	2.4589	4.6856		6.8502	1.7676	1.7631	6.1889	6.4384
H16	3.5349	4.1412	3.7630	4.6972	2.1783	6.0506	1.0950	4.3800	5.1661	3.8253	4.9217	2.5187	4.6856	2.4589	6.8502		6.1889	6.4384	1.7676	1.7631
H17	2.8417	3.4886	2.5777	2.1822	4.2125	1.0963	5.2677	4.1494	3.0751	4.3004	3.0827	4.7860	2.5382	4.2859	1.7676	6.1889		1.7680	5.1354	5.6455
H18	2.9199	2.8862	3.2038	2.1941	4.3550	1.0944	5.4894	3.1811	2.2700	3.8735	2.5207	4.5786	3.0793	4.7415	1.7631	6.4384	1.7680		5.6455	5.5976
H19	2.8417	3.4886	2.5777	4.2125	2.1822	5.2677	1.0963	4.1494	4.3004	3.0751	4.7860	3.0827	4.2859	2.5382	6.1889	1.7676	5.1354	5.6455		1.7680
H20	2.9199	2.8862	3.2038	4.3550	2.1941	5.4894	1.0944	3.1811	3.8735	2.2700	4.5786	2.5207	4.7415	3.0793	6.4384	1.7631	5.6455	5.5976	1.7680

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	110.652	C1	C2	H9	111.762
C1	C2	H10	111.762	C1	C4	C6	115.160
C1	C4	H11	108.919	C1	C4	H13	108.352
C1	C5	C7	115.160	C1	C5	H12	108.919
C1	C5	H14	108.352	C2	C1	H3	107.930
C2	C1	C4	111.916	C2	C1	C5	111.916
H3	C1	C4	107.392	H3	C1	C5	107.392
C4	C1	C5	110.061	C4	C6	H15	110.884
C4	C6	H17	111.113	C4	C6	H18	112.186
C5	C7	H16	110.884	C5	C7	H19	111.113
C5	C7	H20	112.186	C6	C4	H11	109.451
C6	C4	H13	108.635	C7	C5	H12	109.451
C7	C5	H14	108.635	H8	C2	H9	107.677
H8	C2	H10	107.677	H9	C2	H10	107.099
H11	C4	H13	105.921	H12	C5	H14	105.921
H15	C6	H17	107.541	H15	C6	H18	107.282
H16	C7	H19	107.541	H16	C7	H20	107.282
H17	C6	H18	107.618	H19	C7	H20	107.618

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.039
2	C	-0.315
3	H	0.076
4	C	-0.166
5	C	-0.166
6	C	-0.322
7	C	-0.322
8	H	0.097
9	H	0.100
10	H	0.100
11	H	0.087
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.099
16	H	0.099
17	H	0.101
18	H	0.105
19	H	0.101
20	H	0.105

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

	x	y	z	Total
	0.049	0.003	0.000	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.454	0.172	0.000
y	0.172	-41.353	0.000
z	0.000	0.000	-41.898

Traceless
	x	y	z
x	0.172	0.172	0.000
y	0.172	0.322	0.000
z	0.000	0.000	-0.494

Polar
3z²-r²	-0.988
x²-y²	-0.100
xy	0.172
xz	0.000
yz	0.000

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

	x	y	z
x	9.322	-0.155	0.000
y	-0.155	8.810	0.000
z	0.000	0.000	11.152

<r²> (average value of r²) Å²

<r²>	239.925
(<r²>)^1/2	15.489

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

using model chemistry: B3LYP/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, 3-methyl-)

using model chemistry: B3LYP/6-31G**

States and conformations

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