CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-237.083226
Energy at 298.15K	-237.098253
Nuclear repulsion energy	255.304710

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2987	90.29
2	A'	3107	2976	101.98
3	A'	3106	2976	6.09
4	A'	3058	2929	56.89
5	A'	3045	2917	11.33
6	A'	3041	2913	22.84
7	A'	3022	2896	67.88
8	A'	2990	2865	12.48
9	A'	1548	1483	4.54
10	A'	1539	1474	7.88
11	A'	1526	1462	9.91
12	A'	1519	1455	0.84
13	A'	1444	1383	1.98
14	A'	1441	1380	4.44
15	A'	1398	1339	1.77
16	A'	1390	1332	0.36
17	A'	1322	1267	1.29
18	A'	1214	1163	0.08
19	A'	1185	1135	0.82
20	A'	1069	1024	0.04
21	A'	982	941	1.41
22	A'	970	930	2.59
23	A'	829	794	1.35
24	A'	772	740	3.40
25	A'	439	421	0.18
26	A'	388	372	0.13
27	A'	230	220	0.02
28	A'	203	194	0.00
29	A'	85	81	0.00
30	A"	3125	2993	20.81
31	A"	3113	2982	25.70
32	A"	3106	2975	20.18
33	A"	3048	2920	4.23
34	A"	3043	2915	38.03
35	A"	3015	2888	0.57
36	A"	1538	1473	3.97
37	A"	1531	1466	0.11
38	A"	1529	1465	1.27
39	A"	1509	1446	0.01
40	A"	1439	1379	1.77
41	A"	1408	1349	0.66
42	A"	1330	1274	2.33
43	A"	1295	1241	3.68
44	A"	1187	1137	6.36
45	A"	1068	1023	1.84
46	A"	1039	995	0.00
47	A"	1003	961	6.30
48	A"	890	852	0.02
49	A"	779	746	0.20
50	A"	457	437	0.20
51	A"	321	308	0.02
52	A"	271	260	0.02
53	A"	212	203	0.05
54	A"	84	81	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41658.0 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 39908.3 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 B3LYPultrafine/6-31G*

A	B	C
0.21737	0.06114	0.05262

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	-0.184	0.000
C2	1.297	-0.843	0.000
H3	-0.847	-0.986	0.000
C4	-0.322	0.670	1.264
C5	-0.322	0.670	-1.264
C6	-0.322	-0.109	2.585
C7	-0.322	-0.109	-2.585
H8	2.088	-0.081	0.000
H9	1.445	-1.476	0.881
H10	1.445	-1.476	-0.881
H11	0.443	1.460	1.306
H12	0.443	1.460	-1.306
H13	-1.286	1.188	1.162
H14	-1.286	1.188	-1.162
H15	-0.567	0.550	3.426
H16	-0.567	0.550	-3.426
H17	-1.066	-0.915	2.568
H18	0.653	-0.561	2.799
H19	-1.066	-0.915	-2.568
H20	0.653	-0.561	-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		1.5368	1.1026	1.5430	1.5430	2.5967	2.5967	2.1819	2.1925	2.1925	2.1663	2.1663	2.1585	2.1585	3.5362	3.5362	2.8428	2.9203	2.8428	2.9203
C2	1.5368		2.1491	2.5513	2.5513	3.1374	3.1374	1.0985	1.0950	1.0950	2.7822	2.7822	3.4852	3.4852	4.1419	4.1419	3.4905	2.8856	3.4905	2.8856
H3	1.1026	2.1491		2.1489	2.1489	2.7802	2.7802	3.0721	2.5043	2.5043	3.0585	3.0585	2.5037	2.5037	3.7653	3.7653	2.5786	3.2038	2.5786	3.2038
C4	1.5430	2.5513	2.1489		2.5289	1.5334	3.9277	2.8236	2.8064	3.5117	1.1004	2.7956	1.0990	2.6620	2.1791	4.6988	2.1834	2.1952	4.2140	4.3559
C5	1.5430	2.5513	2.1489	2.5289		3.9277	1.5334	2.8236	3.5117	2.8064	2.7956	1.1004	2.6620	1.0990	4.6988	2.1791	4.2140	4.3559	2.1834	2.1952
C6	2.5967	3.1374	2.7802	1.5334	3.9277		5.1706	3.5347	2.8101	4.1240	2.1642	4.2647	2.1530	4.0810	1.0961	6.0526	1.0974	1.0954	5.2692	5.4901
C7	2.5967	3.1374	2.7802	3.9277	1.5334	5.1706		3.5347	4.1240	2.8101	4.2647	2.1642	4.0810	2.1530	6.0526	1.0961	5.2692	5.4901	1.0974	1.0954
H8	2.1819	1.0985	3.0721	2.8236	2.8236	3.5347	3.5347		1.7710	1.7710	2.6057	2.6057	3.7878	3.7878	4.3807	4.3807	4.1521	3.1816	4.1521	3.1816
H9	2.1925	1.0950	2.5043	2.8064	3.5117	2.8101	4.1240	1.7710		1.7621	3.1319	3.7962	3.8255	4.3279	3.8254	5.1680	3.0764	2.2678	4.3030	3.8737
H10	2.1925	1.0950	2.5043	3.5117	2.8064	4.1240	2.8101	1.7710	1.7621		3.7962	3.1319	4.3279	3.8255	5.1680	3.8254	4.3030	3.8737	3.0764	2.2678
H11	2.1663	2.7822	3.0585	1.1004	2.7956	2.1642	4.2647	2.6057	3.1319	3.7962		2.6117	1.7560	3.0257	2.5190	4.9237	3.0844	2.5212	4.7884	4.5799
H12	2.1663	2.7822	3.0585	2.7956	1.1004	4.2647	2.1642	2.6057	3.7962	3.1319	2.6117		3.0257	1.7560	4.9237	2.5190	4.7884	4.5799	3.0844	2.5212
H13	2.1585	3.4852	2.5037	1.0990	2.6620	2.1530	4.0810	3.7878	3.8255	4.3279	1.7560	3.0257		2.3245	2.4596	4.6882	2.5395	3.0812	4.2883	4.7439
H14	2.1585	3.4852	2.5037	2.6620	1.0990	4.0810	2.1530	3.7878	4.3279	3.8255	3.0257	1.7560	2.3245		4.6882	2.4596	4.2883	4.7439	2.5395	3.0812
H15	3.5362	4.1419	3.7653	2.1791	4.6988	1.0961	6.0526	4.3807	3.8254	5.1680	2.5190	4.9237	2.4596	4.6882		6.8527	1.7697	1.7653	6.1913	6.4399
H16	3.5362	4.1419	3.7653	4.6988	2.1791	6.0526	1.0961	4.3807	5.1680	3.8254	4.9237	2.5190	4.6882	2.4596	6.8527		6.1913	6.4399	1.7697	1.7653
H17	2.8428	3.4905	2.5786	2.1834	4.2140	1.0974	5.2692	4.1521	3.0764	4.3030	3.0844	4.7884	2.5395	4.2883	1.7697	6.1913		1.7699	5.1367	5.6466
H18	2.9203	2.8856	3.2038	2.1952	4.3559	1.0954	5.4901	3.1816	2.2678	3.8737	2.5212	4.5799	3.0812	4.7439	1.7653	6.4399	1.7699		5.6466	5.5973
H19	2.8428	3.4905	2.5786	4.2140	2.1834	5.2692	1.0974	4.1521	4.3030	3.0764	4.7884	3.0844	4.2883	2.5395	6.1913	1.7697	5.1367	5.6466		1.7699
H20	2.9203	2.8856	3.2038	4.3559	2.1952	5.4901	1.0954	3.1816	3.8737	2.2678	4.5799	2.5212	4.7439	3.0812	6.4399	1.7653	5.6466	5.5973	1.7699

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	110.680	C1	C2	H9	111.729
C1	C2	H10	111.729	C1	C4	C6	115.140
C1	C4	H11	108.919	C1	C4	H13	108.396
C1	C5	C7	115.140	C1	C5	H12	108.919
C1	C5	H14	108.396	C2	C1	H3	107.893
C2	C1	C4	111.870	C2	C1	C5	111.870
H3	C1	C4	107.461	H3	C1	C5	107.461
C4	C1	C5	110.061	C4	C6	H15	110.838
C4	C6	H17	111.105	C4	C6	H18	112.167
C5	C7	H16	110.838	C5	C7	H19	111.105
C5	C7	H20	112.167	C6	C4	H11	109.410
C6	C4	H13	108.623	C7	C5	H12	109.410
C7	C5	H14	108.623	H8	C2	H9	107.679
H8	C2	H10	107.679	H9	C2	H10	107.135
H11	C4	H13	105.955	H12	C5	H14	105.955
H15	C6	H17	107.569	H15	C6	H18	107.317
H16	C7	H19	107.569	H16	C7	H20	107.317
H17	C6	H18	107.634	H19	C7	H20	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.453
3	H	0.114
4	C	-0.246
5	C	-0.246
6	C	-0.448
7	C	-0.448
8	H	0.136
9	H	0.144
10	H	0.144
11	H	0.126
12	H	0.126
13	H	0.127
14	H	0.127
15	H	0.141
16	H	0.141
17	H	0.140
18	H	0.146
19	H	0.140
20	H	0.146

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

	x	y	z	Total
	-0.051	0.025	0.000	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.289	0.165	0.000
y	0.165	-41.520	0.000
z	0.000	0.000	-41.999

Traceless
	x	y	z
x	0.471	0.165	0.000
y	0.165	0.124	0.000
z	0.000	0.000	-0.595

Polar
3z²-r²	-1.189
x²-y²	0.231
xy	0.165
xz	0.000
yz	0.000

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

	x	y	z
x	8.969	-0.281	0.000
y	-0.281	8.902	0.000
z	0.000	0.000	10.949

<r²> (average value of r²) Å²

<r²>	240.061
(<r²>)^1/2	15.494

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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