CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-237.104340
Energy at 298.15K	-237.119355
Nuclear repulsion energy	255.567324

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2999	80.96
2	A'	3096	2988	89.40
3	A'	3095	2987	3.43
4	A'	3047	2941	51.05
5	A'	3033	2927	11.77
6	A'	3028	2922	21.71
7	A'	3011	2906	61.71
8	A'	2980	2876	10.81
9	A'	1519	1466	3.48
10	A'	1509	1456	7.19
11	A'	1496	1443	8.69
12	A'	1488	1436	0.73
13	A'	1415	1366	1.13
14	A'	1411	1362	4.54
15	A'	1380	1331	1.71
16	A'	1370	1322	0.40
17	A'	1306	1261	1.22
18	A'	1202	1159	0.08
19	A'	1175	1134	0.59
20	A'	1063	1026	0.04
21	A'	972	938	1.87
22	A'	959	926	1.72
23	A'	821	792	1.13
24	A'	768	741	3.01
25	A'	434	419	0.19
26	A'	385	371	0.09
27	A'	236	228	0.02
28	A'	201	194	0.00
29	A'	83	80	0.00
30	A"	3113	3004	17.61
31	A"	3103	2994	22.24
32	A"	3096	2987	19.22
33	A"	3038	2932	1.65
34	A"	3031	2925	37.85
35	A"	3004	2899	0.53
36	A"	1509	1456	3.33
37	A"	1501	1448	0.03
38	A"	1497	1445	1.15
39	A"	1478	1426	0.01
40	A"	1411	1362	1.14
41	A"	1385	1336	0.87
42	A"	1313	1267	2.16
43	A"	1280	1235	3.91
44	A"	1176	1135	5.97
45	A"	1057	1020	1.59
46	A"	1031	995	0.10
47	A"	992	958	5.30
48	A"	886	855	0.01
49	A"	771	744	0.21
50	A"	452	436	0.13
51	A"	320	309	0.02
52	A"	272	262	0.03
53	A"	205	198	0.05
54	A"	82	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41295.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39850.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.21726	0.06130	0.05277

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.203	0.000
C2	-1.536	0.192	0.000
H3	0.331	1.253	0.000
C4	0.579	-0.465	1.263
C5	0.579	-0.465	-1.263
C6	0.246	0.241	2.581
C7	0.246	0.241	-2.581
H8	-1.916	-0.837	0.000
H9	-1.944	0.697	0.880
H10	-1.944	0.697	-0.880
H11	0.231	-1.506	1.307
H12	0.231	-1.506	-1.307
H13	1.670	-0.517	1.157
H14	1.670	-0.517	-1.157
H15	0.753	-0.243	3.422
H16	0.753	-0.243	-3.422
H17	0.568	1.289	2.560
H18	-0.827	0.228	2.797
H19	0.568	1.289	-2.560
H20	-0.827	0.228	-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		1.5358	1.1014	1.5410	1.5410	2.5932	2.5932	2.1800	2.1907	2.1907	2.1639	2.1639	2.1555	2.1555	3.5320	3.5320	2.8385	2.9167	2.8385	2.9167
C2	1.5358		2.1475	2.5490	2.5490	3.1369	3.1369	1.0973	1.0937	1.0937	2.7772	2.7772	3.4813	3.4813	4.1397	4.1397	3.4904	2.8858	3.4904	2.8858
H3	1.1014	2.1475		2.1463	2.1463	2.7738	2.7738	3.0691	2.5024	2.5024	3.0550	3.0550	2.5029	2.5029	3.7585	3.7585	2.5714	3.1960	2.5714	3.1960
C4	1.5410	2.5490	2.1463		2.5253	1.5323	3.9223	2.8208	2.8042	3.5081	1.0992	2.7945	1.0977	2.6550	2.1775	4.6930	2.1815	2.1931	4.2059	4.3516
C5	1.5410	2.5490	2.1463	2.5253		3.9223	1.5323	2.8208	3.5081	2.8042	2.7945	1.0992	2.6550	1.0977	4.6930	2.1775	4.2059	4.3516	2.1815	2.1931
C6	2.5932	3.1369	2.7738	1.5323	3.9223		5.1625	3.5356	2.8109	4.1213	2.1628	4.2630	2.1519	4.0716	1.0947	6.0439	1.0961	1.0942	5.2570	5.4842
C7	2.5932	3.1369	2.7738	3.9223	1.5323	5.1625		3.5356	4.1213	2.8109	4.2630	2.1628	4.0716	2.1519	6.0439	1.0947	5.2570	5.4842	1.0961	1.0942
H8	2.1800	1.0973	3.0691	2.8208	2.8208	3.5356	3.5356		1.7689	1.7689	2.6007	2.6007	3.7818	3.7818	4.3801	4.3801	4.1526	3.1852	4.1526	3.1852
H9	2.1907	1.0937	2.5024	2.8042	3.5081	2.8109	4.1213	1.7689		1.7596	3.1255	3.7905	3.8231	4.3230	3.8240	5.1638	3.0798	2.2684	4.3006	3.8715
H10	2.1907	1.0937	2.5024	3.5081	2.8042	4.1213	2.8109	1.7689	1.7596		3.7905	3.1255	4.3230	3.8231	5.1638	3.8240	4.3006	3.8715	3.0798	2.2684
H11	2.1639	2.7772	3.0550	1.0992	2.7945	2.1628	4.2630	2.6007	3.1255	3.7905		2.6141	1.7533	3.0206	2.5181	4.9225	3.0818	2.5192	4.7836	4.5793
H12	2.1639	2.7772	3.0550	2.7945	1.0992	4.2630	2.1628	2.6007	3.7905	3.1255	2.6141		3.0206	1.7533	4.9225	2.5181	4.7836	4.5793	3.0818	2.5192
H13	2.1555	3.4813	2.5029	1.0977	2.6550	2.1519	4.0716	3.7818	3.8231	4.3230	1.7533	3.0206		2.3143	2.4587	4.6780	2.5386	3.0786	4.2772	4.7354
H14	2.1555	3.4813	2.5029	2.6550	1.0977	4.0716	2.1519	3.7818	4.3230	3.8231	3.0206	1.7533	2.3143		4.6780	2.4587	4.2772	4.7354	2.5386	3.0786
H15	3.5320	4.1397	3.7585	2.1775	4.6930	1.0947	6.0439	4.3801	3.8240	5.1638	2.5181	4.9225	2.4587	4.6780		6.8437	1.7676	1.7629	6.1780	6.4337
H16	3.5320	4.1397	3.7585	4.6930	2.1775	6.0439	1.0947	4.3801	5.1638	3.8240	4.9225	2.5181	4.6780	2.4587	6.8437		6.1780	6.4337	1.7676	1.7629
H17	2.8385	3.4904	2.5714	2.1815	4.2059	1.0961	5.2570	4.1526	3.0798	4.3006	3.0818	4.7836	2.5386	4.2772	1.7676	6.1780		1.7677	5.1205	5.6364
H18	2.9167	2.8858	3.1960	2.1931	4.3516	1.0942	5.4842	3.1852	2.2684	3.8715	2.5192	4.5793	3.0786	4.7354	1.7629	6.4337	1.7677		5.6364	5.5941
H19	2.8385	3.4904	2.5714	4.2059	2.1815	5.2570	1.0961	4.1526	4.3006	3.0798	4.7836	3.0818	4.2772	2.5386	6.1780	1.7676	5.1205	5.6364		1.7677
H20	2.9167	2.8858	3.1960	4.3516	2.1931	5.4842	1.0942	3.1852	3.8715	2.2684	4.5793	2.5192	4.7354	3.0786	6.4337	1.7629	5.6364	5.5941	1.7677

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	110.672	C1	C2	H9	111.744
C1	C2	H10	111.744	C1	C4	C6	115.085
C1	C4	H11	108.939	C1	C4	H13	108.374
C1	C5	C7	115.085	C1	C5	H12	108.939
C1	C5	H14	108.374	C2	C1	H3	107.901
C2	C1	C4	111.874	C2	C1	C5	111.874
H3	C1	C4	107.465	H3	C1	C5	107.465
C4	C1	C5	110.038	C4	C6	H15	110.876
C4	C6	H17	111.110	C4	C6	H18	112.155
C5	C7	H16	110.876	C5	C7	H19	111.110
C5	C7	H20	112.155	C6	C4	H11	109.455
C6	C4	H13	108.691	C7	C5	H12	109.455
C7	C5	H14	108.691	H8	C2	H9	107.680
H8	C2	H10	107.680	H9	C2	H10	107.113
H11	C4	H13	105.898	H12	C5	H14	105.898
H15	C6	H17	107.572	H15	C6	H18	107.291
H16	C7	H19	107.572	H16	C7	H20	107.291
H17	C6	H18	107.623	H19	C7	H20	107.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.066
2	C	-0.389
3	H	0.064
4	C	-0.163
5	C	-0.163
6	C	-0.391
7	C	-0.391
8	H	0.108
9	H	0.113
10	H	0.113
11	H	0.090
12	H	0.090
13	H	0.089
14	H	0.089
15	H	0.110
16	H	0.110
17	H	0.112
18	H	0.117
19	H	0.112
20	H	0.117

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

	x	y	z	Total
	0.066	-0.009	0.000	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.386	0.225	0.000
y	0.225	-41.212	0.000
z	0.000	0.000	-42.056

Traceless
	x	y	z
x	0.248	0.225	0.000
y	0.225	0.509	0.000
z	0.000	0.000	-0.757

Polar
3z²-r²	-1.513
x²-y²	-0.174
xy	0.225
xz	0.000
yz	0.000

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

	x	y	z
x	9.488	-0.190	0.000
y	-0.190	8.928	0.000
z	0.000	0.000	11.449

<r²> (average value of r²) Å²

<r²>	239.546
(<r²>)^1/2	15.477

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

using model chemistry: B3LYP/6-31G(2df,p)

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(2df,p)

States and conformations

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