CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-236.722262
Energy at 298.15K	-236.737122
Nuclear repulsion energy	254.748764

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3009	74.89
2	A'	3051	3001	54.46
3	A'	3048	2998	35.78
4	A'	2994	2945	53.39
5	A'	2981	2932	14.89
6	A'	2976	2927	20.44
7	A'	2955	2906	67.54
8	A'	2923	2875	12.47
9	A'	1500	1475	5.32
10	A'	1489	1465	9.78
11	A'	1477	1453	12.60
12	A'	1468	1444	0.67
13	A'	1392	1369	2.18
14	A'	1388	1365	6.24
15	A'	1350	1328	1.53
16	A'	1338	1316	0.24
17	A'	1278	1257	1.15
18	A'	1173	1154	0.13
19	A'	1155	1136	0.91
20	A'	1057	1039	0.05
21	A'	960	944	2.75
22	A'	941	926	2.54
23	A'	807	793	1.41
24	A'	756	744	5.15
25	A'	428	421	0.22
26	A'	380	374	0.17
27	A'	225	222	0.01
28	A'	197	194	0.01
29	A'	84	83	0.00
30	A"	3065	3014	16.00
31	A"	3056	3006	30.67
32	A"	3050	3000	10.54
33	A"	2987	2938	0.79
34	A"	2980	2930	41.51
35	A"	2949	2900	0.35
36	A"	1489	1465	5.31
37	A"	1482	1458	0.00
38	A"	1479	1455	1.34
39	A"	1457	1433	0.03
40	A"	1387	1364	3.20
41	A"	1356	1334	0.47
42	A"	1283	1262	1.24
43	A"	1250	1229	3.77
44	A"	1151	1132	6.32
45	A"	1036	1019	3.13
46	A"	1021	1005	0.16
47	A"	973	956	8.17
48	A"	874	860	0.07
49	A"	754	742	0.30
50	A"	443	436	0.36
51	A"	313	308	0.02
52	A"	266	262	0.03
53	A"	208	205	0.07
54	A"	84	83	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40612.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 39942.8 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 PBEPBEultrafine/6-31G*

A	B	C
0.21673	0.06103	0.05254

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.094	-0.184	0.000
C2	1.290	-0.852	0.000
H3	-0.863	-0.987	0.000
C4	-0.319	0.673	1.265
C5	-0.319	0.673	-1.265
C6	-0.319	-0.107	2.587
C7	-0.319	-0.107	-2.587
H8	2.091	-0.088	0.000
H9	1.437	-1.490	0.887
H10	1.437	-1.490	-0.887
H11	0.455	1.465	1.302
H12	0.455	1.465	-1.302
H13	-1.288	1.200	1.162
H14	-1.288	1.200	-1.162
H15	-0.557	0.556	3.437
H16	-0.557	0.556	-3.437
H17	-1.074	-0.914	2.573
H18	0.660	-0.570	2.796
H19	-1.074	-0.914	-2.573
H20	0.660	-0.570	-2.796

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	1.1115	1.5444	1.5444	2.5976	2.5976	2.1874	2.2000	2.2000	2.1720	2.1720	2.1653	2.1653	3.5458	3.5458	2.8481	2.9217	2.8481	2.9217
C2	1.5374		2.1573	2.5527	2.5527	3.1364	3.1364	1.1065	1.1030	1.1030	2.7864	2.7864	3.4938	3.4938	4.1479	4.1479	3.4947	2.8801	3.4947	2.8801
H3	1.1115	2.1573		2.1564	2.1564	2.7858	2.7858	3.0874	2.5159	2.5159	3.0735	3.0735	2.5125	2.5125	3.7797	3.7797	2.5824	3.2109	2.5824	3.2109
C4	1.5444	2.5527	2.1564		2.5308	1.5339	3.9301	2.8265	2.8117	3.5210	1.1089	2.7968	1.1075	2.6660	2.1875	4.7097	2.1898	2.2014	4.2210	4.3588
C5	1.5444	2.5527	2.1564	2.5308		3.9301	1.5339	2.8265	3.5210	2.8117	2.7968	1.1089	2.6660	1.1075	4.7097	2.1875	4.2210	4.3588	2.1898	2.2014
C6	2.5976	3.1364	2.7858	1.5339	3.9301		5.1733	3.5356	2.8084	4.1314	2.1726	4.2656	2.1621	4.0861	1.1037	6.0645	1.1052	1.1034	5.2763	5.4907
C7	2.5976	3.1364	2.7858	3.9301	1.5339	5.1733		3.5356	4.1314	2.8084	4.2656	2.1726	4.0861	2.1621	6.0645	1.1037	5.2763	5.4907	1.1052	1.1034
H8	2.1874	1.1065	3.0874	2.8265	2.8265	3.5356	3.5356		1.7837	1.7837	2.6050	2.6050	3.7980	3.7980	4.3859	4.3859	4.1615	3.1778	4.1615	3.1778
H9	2.2000	1.1030	2.5159	2.8117	3.5210	2.8084	4.1314	1.7837		1.7748	3.1422	3.8074	3.8389	4.3430	3.8290	5.1828	3.0786	2.2569	4.3139	3.8754
H10	2.2000	1.1030	2.5159	3.5210	2.8117	4.1314	2.8084	1.7837	1.7748		3.8074	3.1422	4.3430	3.8389	5.1828	3.8290	4.3139	3.8754	3.0786	2.2569
H11	2.1720	2.7864	3.0735	1.1089	2.7968	2.1726	4.2656	2.6050	3.1422	3.8074		2.6048	1.7684	3.0299	2.5311	4.9306	3.1004	2.5331	4.7974	4.5808
H12	2.1720	2.7864	3.0735	2.7968	1.1089	4.2656	2.1726	2.6050	3.8074	3.1422	2.6048		3.0299	1.7684	4.9306	2.5311	4.7974	4.5808	3.1004	2.5331
H13	2.1653	3.4938	2.5125	1.1075	2.6660	2.1621	4.0861	3.7980	3.8389	4.3430	1.7684	3.0299		2.3238	2.4749	4.7008	2.5503	3.0979	4.2965	4.7531
H14	2.1653	3.4938	2.5125	2.6660	1.1075	4.0861	2.1621	3.7980	4.3430	3.8389	3.0299	1.7684	2.3238		4.7008	2.4749	4.2965	4.7531	2.5503	3.0979
H15	3.5458	4.1479	3.7797	2.1875	4.7097	1.1037	6.0645	4.3859	3.8290	5.1828	2.5311	4.9306	2.4749	4.7008		6.8738	1.7818	1.7772	6.2083	6.4496
H16	3.5458	4.1479	3.7797	4.7097	2.1875	6.0645	1.1037	4.3859	5.1828	3.8290	4.9306	2.5311	4.7008	2.4749	6.8738		6.2083	6.4496	1.7818	1.7772
H17	2.8481	3.4947	2.5824	2.1898	4.2210	1.1052	5.2763	4.1615	3.0786	4.3139	3.1004	4.7974	2.5503	4.2965	1.7818	6.2083		1.7817	5.1453	5.6523
H18	2.9217	2.8801	3.2109	2.2014	4.3588	1.1034	5.4907	3.1778	2.2569	3.8754	2.5331	4.5808	3.0979	4.7531	1.7772	6.4496	1.7817		5.6523	5.5922
H19	2.8481	3.4947	2.5824	4.2210	2.1898	5.2763	1.1052	4.1615	4.3139	3.0786	4.7974	3.1004	4.2965	2.5503	6.2083	1.7818	5.1453	5.6523		1.7817
H20	2.9217	2.8801	3.2109	4.3588	2.2014	5.4907	1.1034	3.1778	3.8754	2.2569	4.5808	2.5331	4.7531	3.0979	6.4496	1.7772	5.6523	5.5922	1.7817

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	110.589	C1	C2	H9	111.796
C1	C2	H10	111.796	C1	C4	C6	115.097
C1	C4	H11	108.786	C1	C4	H13	108.350
C1	C5	C7	115.097	C1	C5	H12	108.786
C1	C5	H14	108.350	C2	C1	H3	107.976
C2	C1	C4	111.850	C2	C1	C5	111.850
H3	C1	C4	107.450	H3	C1	C5	107.450
C4	C1	C5	110.044	C4	C6	H15	111.016
C4	C6	H17	111.106	C4	C6	H18	112.143
C5	C7	H16	111.016	C5	C7	H19	111.106
C5	C7	H20	112.143	C6	C4	H11	109.538
C6	C4	H13	108.808	C7	C5	H12	109.538
C7	C5	H14	108.808	H8	C2	H9	107.662
H8	C2	H10	107.662	H9	C2	H10	107.126
H11	C4	H13	105.856	H12	C5	H14	105.856
H15	C6	H17	107.540	H15	C6	H18	107.262
H16	C7	H19	107.540	H16	C7	H20	107.262
H17	C6	H18	107.554	H19	C7	H20	107.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.174	0.144	0.000
y	0.144	-41.394	0.000
z	0.000	0.000	-41.746

Traceless
	x	y	z
x	0.397	0.144	0.000
y	0.144	0.066	0.000
z	0.000	0.000	-0.463

Polar
3z²-r²	-0.925
x²-y²	0.221
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	9.197	-0.314	0.000
y	-0.314	9.146	0.000
z	0.000	0.000	11.381

<r²> (average value of r²) Å²

<r²>	240.474
(<r²>)^1/2	15.507

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

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

States and conformations

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