CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-236.722241
Energy at 298.15K	-236.737085
Nuclear repulsion energy	254.712250

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3016	74.82
2	A'	3051	3008	52.22
3	A'	3048	3004	38.25
4	A'	2994	2952	52.16
5	A'	2981	2938	15.06
6	A'	2975	2933	21.07
7	A'	2955	2912	67.16
8	A'	2920	2878	13.35
9	A'	1498	1477	6.05
10	A'	1489	1467	8.60
11	A'	1477	1456	12.84
12	A'	1467	1446	0.67
13	A'	1391	1371	2.80
14	A'	1387	1367	5.83
15	A'	1348	1329	1.42
16	A'	1338	1319	0.32
17	A'	1277	1259	1.19
18	A'	1173	1156	0.12
19	A'	1154	1138	0.96
20	A'	1057	1041	0.05
21	A'	959	946	2.78
22	A'	941	927	2.48
23	A'	806	794	1.35
24	A'	755	744	5.20
25	A'	427	421	0.23
26	A'	380	374	0.17
27	A'	222	219	0.01
28	A'	200	197	0.01
29	A'	80	78	0.00
30	A"	3065	3021	15.64
31	A"	3056	3012	33.86
32	A"	3050	3007	8.19
33	A"	2987	2944	0.55
34	A"	2979	2937	41.44
35	A"	2949	2906	0.31
36	A"	1488	1467	5.80
37	A"	1483	1461	0.00
38	A"	1480	1459	0.98
39	A"	1457	1436	0.03
40	A"	1386	1366	3.10
41	A"	1354	1334	0.52
42	A"	1282	1264	1.10
43	A"	1248	1230	3.84
44	A"	1150	1134	6.34
45	A"	1036	1022	3.16
46	A"	1021	1006	0.20
47	A"	971	957	8.09
48	A"	872	860	0.09
49	A"	753	742	0.29
50	A"	441	434	0.37
51	A"	308	304	0.03
52	A"	267	263	0.03
53	A"	215	212	0.08
54	A"	82	81	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40592.0 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 40011.5 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/6-31G*

A	B	C
0.21614	0.06101	0.05254

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	-0.184	0.000
C2	1.307	-0.832	0.000
H3	-0.844	-0.998	0.000
C4	-0.325	0.668	1.266
C5	-0.325	0.668	-1.266
C6	-0.325	-0.113	2.586
C7	-0.325	-0.113	-2.586
H8	2.096	-0.056	0.000
H9	1.463	-1.468	0.888
H10	1.463	-1.468	-0.888
H11	0.443	1.467	1.308
H12	0.443	1.467	-1.308
H13	-1.297	1.188	1.159
H14	-1.297	1.188	-1.159
H15	-0.567	0.548	3.436
H16	-0.567	0.548	-3.436
H17	-1.077	-0.922	2.570
H18	0.655	-0.573	2.797
H19	-1.077	-0.922	-2.570
H20	0.655	-0.573	-2.797

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		1.5374	1.1116	1.5443	1.5443	2.5978	2.5978	2.1869	2.1999	2.1999	2.1723	2.1723	2.1656	2.1656	3.5460	3.5460	2.8508	2.9201	2.8508	2.9201
C2	1.5374		2.1574	2.5525	2.5525	3.1412	3.1412	1.1066	1.1030	1.1030	2.7826	2.7826	3.4934	3.4934	4.1499	4.1499	3.5063	2.8837	3.5063	2.8837
H3	1.1116	2.1574		2.1563	2.1563	2.7822	2.7822	3.0873	2.5161	2.5161	3.0735	3.0735	2.5158	2.5158	3.7785	3.7785	2.5812	3.2020	2.5812	3.2020
C4	1.5443	2.5525	2.1563		2.5315	1.5339	3.9301	2.8260	2.8112	3.5209	1.1088	2.8022	1.1075	2.6637	2.1873	4.7098	2.1899	2.2016	4.2196	4.3599
C5	1.5443	2.5525	2.1563	2.5315		3.9301	1.5339	2.8260	3.5209	2.8112	2.8022	1.1088	2.6637	1.1075	4.7098	2.1873	4.2196	4.3599	2.1899	2.2016
C6	2.5978	3.1412	2.7822	1.5339	3.9301		5.1719	3.5427	2.8138	4.1350	2.1723	4.2719	2.1617	4.0820	1.1037	6.0632	1.1051	1.1034	5.2725	5.4909
C7	2.5978	3.1412	2.7822	3.9301	1.5339	5.1719		3.5427	4.1350	2.8138	4.2719	2.1723	4.0820	2.1617	6.0632	1.1037	5.2725	5.4909	1.1051	1.1034
H8	2.1869	1.1066	3.0873	2.8260	2.8260	3.5427	3.5427		1.7838	1.7838	2.6006	2.6006	3.7950	3.7950	4.3886	4.3886	4.1738	3.1885	4.1738	3.1885
H9	2.1999	1.1030	2.5161	2.8112	3.5209	2.8138	4.1350	1.7838		1.7751	3.1356	3.8048	3.8400	4.3429	3.8313	5.1844	3.0950	2.2582	4.3245	3.8768
H10	2.1999	1.1030	2.5161	3.5209	2.8112	4.1350	2.8138	1.7838	1.7751		3.8048	3.1356	4.3429	3.8400	5.1844	3.8313	4.3245	3.8768	3.0950	2.2582
H11	2.1723	2.7826	3.0735	1.1088	2.8022	2.1723	4.2719	2.6006	3.1356	3.8048		2.6162	1.7684	3.0319	2.5284	4.9369	3.1002	2.5348	4.8017	4.5892
H12	2.1723	2.7826	3.0735	2.8022	1.1088	4.2719	2.1723	2.6006	3.8048	3.1356	2.6162		3.0319	1.7684	4.9369	2.5284	4.8017	4.5892	3.1002	2.5348
H13	2.1656	3.4934	2.5158	1.1075	2.6637	2.1617	4.0820	3.7950	3.8400	4.3429	1.7684	3.0319		2.3184	2.4757	4.6971	2.5478	3.0978	4.2901	4.7504
H14	2.1656	3.4934	2.5158	2.6637	1.1075	4.0820	2.1617	3.7950	4.3429	3.8400	3.0319	1.7684	2.3184		4.6971	2.4757	4.2901	4.7504	2.5478	3.0978
H15	3.5460	4.1499	3.7785	2.1873	4.7098	1.1037	6.0632	4.3886	3.8313	5.1844	2.5284	4.9369	2.4757	4.6971		6.8727	1.7816	1.7771	6.2043	6.4503
H16	3.5460	4.1499	3.7785	4.7098	2.1873	6.0632	1.1037	4.3886	5.1844	3.8313	4.9369	2.5284	4.6971	2.4757	6.8727		6.2043	6.4503	1.7816	1.7771
H17	2.8508	3.5063	2.5812	2.1899	4.2196	1.1051	5.2725	4.1738	3.0950	4.3245	3.1002	4.8017	2.5478	4.2901	1.7816	6.2043		1.7819	5.1390	5.6502
H18	2.9201	2.8837	3.2020	2.2016	4.3599	1.1034	5.4909	3.1885	2.2582	3.8768	2.5348	4.5892	3.0978	4.7504	1.7771	6.4503	1.7819		5.6502	5.5943
H19	2.8508	3.5063	2.5812	4.2196	2.1899	5.2725	1.1051	4.1738	4.3245	3.0950	4.8017	3.1002	4.2901	2.5478	6.2043	1.7816	5.1390	5.6502		1.7819
H20	2.9201	2.8837	3.2020	4.3599	2.2016	5.4909	1.1034	3.1885	3.8768	2.2582	4.5892	2.5348	4.7504	3.0978	6.4503	1.7771	5.6502	5.5943	1.7819

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	110.555	C1	C2	H9	111.797
C1	C2	H10	111.797	C1	C4	C6	115.112
C1	C4	H11	108.811	C1	C4	H13	108.371
C1	C5	C7	115.112	C1	C5	H12	108.811
C1	C5	H14	108.371	C2	C1	H3	107.979
C2	C1	C4	111.841	C2	C1	C5	111.841
H3	C1	C4	107.434	H3	C1	C5	107.434
C4	C1	C5	110.090	C4	C6	H15	110.995
C4	C6	H17	111.113	C4	C6	H18	112.158
C5	C7	H16	110.995	C5	C7	H19	111.113
C5	C7	H20	112.158	C6	C4	H11	109.512
C6	C4	H13	108.770	C7	C5	H12	109.512
C7	C5	H14	108.770	H8	C2	H9	107.667
H8	C2	H10	107.667	H9	C2	H10	107.149
H11	C4	H13	105.861	H12	C5	H14	105.861
H15	C6	H17	107.528	H15	C6	H18	107.253
H16	C7	H19	107.528	H16	C7	H20	107.253
H17	C6	H18	107.572	H19	C7	H20	107.572

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.079
2	C	-0.490
3	H	0.129
4	C	-0.275
5	C	-0.275
6	C	-0.490
7	C	-0.490
8	H	0.150
9	H	0.158
10	H	0.158
11	H	0.141
12	H	0.141
13	H	0.142
14	H	0.142
15	H	0.156
16	H	0.156
17	H	0.155
18	H	0.159
19	H	0.155
20	H	0.159

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

	x	y	z	Total
	-0.052	0.024	0.000	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.179	0.144	0.000
y	0.144	-41.393	0.000
z	0.000	0.000	-41.742

Traceless
	x	y	z
x	0.388	0.144	0.000
y	0.144	0.068	0.000
z	0.000	0.000	-0.456

Polar
3z²-r²	-0.913
x²-y²	0.214
xy	0.144
xz	0.000
yz	0.000

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

	x	y	z
x	9.209	-0.311	0.000
y	-0.311	9.136	0.000
z	0.000	0.000	11.382

<r²> (average value of r²) Å²

<r²>	240.561
(<r²>)^1/2	15.510

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

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

States and conformations

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