CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-235.268596
Energy at 298.15K	-235.284090
Nuclear repulsion energy	256.286204

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	2949	114.16
2	A'	3254	2938	99.99
3	A'	3247	2932	55.46
4	A'	3209	2897	56.20
5	A'	3188	2878	6.98
6	A'	3183	2874	26.98
7	A'	3171	2863	84.97
8	A'	3144	2839	9.86
9	A'	1677	1514	6.48
10	A'	1667	1505	13.75
11	A'	1655	1494	8.89
12	A'	1652	1492	4.37
13	A'	1582	1429	5.38
14	A'	1574	1421	6.21
15	A'	1535	1386	0.37
16	A'	1512	1366	1.63
17	A'	1442	1302	0.88
18	A'	1332	1203	0.02
19	A'	1288	1163	1.19
20	A'	1142	1031	0.17
21	A'	1075	970	0.96
22	A'	1053	951	4.12
23	A'	906	818	2.16
24	A'	831	750	2.79
25	A'	477	431	0.21
26	A'	417	377	0.09
27	A'	245	221	0.05
28	A'	214	193	0.00
29	A'	87	78	0.00
30	A"	3274	2956	28.38
31	A"	3258	2941	20.07
32	A"	3246	2931	37.62
33	A"	3195	2885	2.26
34	A"	3184	2875	50.94
35	A"	3162	2855	3.28
36	A"	1666	1504	5.35
37	A"	1658	1497	2.27
38	A"	1657	1496	0.40
39	A"	1643	1484	0.03
40	A"	1579	1426	6.43
41	A"	1528	1380	0.07
42	A"	1459	1318	0.58
43	A"	1415	1278	1.06
44	A"	1298	1172	5.50
45	A"	1174	1060	2.36
46	A"	1125	1016	1.94
47	A"	1091	985	5.95
48	A"	951	858	0.03
49	A"	858	775	0.19
50	A"	500	451	0.20
51	A"	349	315	0.05
52	A"	282	255	0.01
53	A"	215	195	0.04
54	A"	79	72	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44435.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 40121.0 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 HF/6-31G

A	B	C
0.21836	0.06145	0.05291

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.206	0.000
C2	-1.536	0.183	0.000
H3	0.323	1.247	0.000
C4	0.581	-0.463	1.262
C5	0.581	-0.463	-1.262
C6	0.244	0.243	2.579
C7	0.244	0.243	-2.579
H8	-1.902	-0.840	0.000
H9	-1.942	0.682	0.871
H10	-1.942	0.682	-0.871
H11	0.237	-1.495	1.305
H12	0.237	-1.495	-1.305
H13	1.662	-0.506	1.160
H14	1.662	-0.506	-1.160
H15	0.765	-0.224	3.408
H16	0.765	-0.224	-3.408
H17	0.542	1.287	2.548
H18	-0.816	0.207	2.802
H19	0.542	1.287	-2.548
H20	-0.816	0.207	-2.802

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	1.0902	1.5419	1.5419	2.5910	2.5910	2.1707	2.1809	2.1809	2.1566	2.1566	2.1486	2.1486	3.5190	3.5190	2.8207	2.9183	2.8207	2.9183
C2	1.5358		2.1416	2.5475	2.5475	3.1340	3.1340	1.0866	1.0831	1.0831	2.7679	2.7679	3.4710	3.4710	4.1319	4.1319	3.4681	2.8930	3.4681	2.8930
H3	1.0902	2.1416		2.1409	2.1409	2.7688	2.7688	3.0507	2.4917	2.4917	3.0376	3.0376	2.4926	2.4926	3.7378	3.7378	2.5580	3.1985	2.5580	3.1985
C4	1.5419	2.5475	2.1409		2.5239	1.5323	3.9201	2.8108	2.7979	3.4966	1.0882	2.7876	1.0869	2.6532	2.1671	4.6796	2.1721	2.1843	4.1931	4.3492
C5	1.5419	2.5475	2.1409	2.5239		3.9201	1.5323	2.8108	3.4966	2.7979	2.7876	1.0882	2.6532	1.0869	4.6796	2.1671	4.1931	4.3492	2.1721	2.1843
C6	2.5910	3.1340	2.7688	1.5323	3.9201		5.1584	3.5257	2.8082	4.1079	2.1552	4.2552	2.1416	4.0693	1.0847	6.0278	1.0856	1.0833	5.2411	5.4846
C7	2.5910	3.1340	2.7688	3.9201	1.5323	5.1584		3.5257	4.1079	2.8082	4.2552	2.1552	4.0693	2.1416	6.0278	1.0847	5.2411	5.4846	1.0856	1.0833
H8	2.1707	1.0866	3.0507	2.8108	2.8108	3.5257	3.5257		1.7540	1.7540	2.5903	2.5903	3.7635	3.7635	4.3714	4.3714	4.1219	3.1822	4.1219	3.1822
H9	2.1809	1.0831	2.4917	2.7979	3.4966	2.8082	4.1079	1.7540		1.7426	3.1104	3.7713	3.8058	4.3045	3.8187	5.1439	3.0573	2.2850	4.2695	3.8713
H10	2.1809	1.0831	2.4917	3.4966	2.7979	4.1079	2.8082	1.7540	1.7426		3.7713	3.1104	4.3045	3.8058	5.1439	3.8187	4.2695	3.8713	3.0573	2.2850
H11	2.1566	2.7679	3.0376	1.0882	2.7876	2.1552	4.2552	2.5903	3.1104	3.7713		2.6097	1.7404	3.0143	2.5134	4.9096	3.0619	2.4991	4.7620	4.5684
H12	2.1566	2.7679	3.0376	2.7876	1.0882	4.2552	2.1552	2.5903	3.7713	3.1104	2.6097		3.0143	1.7404	4.9096	2.5134	4.7620	4.5684	3.0619	2.4991
H13	2.1486	3.4710	2.4926	1.0869	2.6532	2.1416	4.0693	3.7635	3.8058	4.3045	1.7404	3.0143		2.3209	2.4362	4.6641	2.5289	3.0567	4.2690	4.7276
H14	2.1486	3.4710	2.4926	2.6532	1.0869	4.0693	2.1416	3.7635	4.3045	3.8058	3.0143	1.7404	2.3209		4.6641	2.4362	4.2690	4.7276	2.5289	3.0567
H15	3.5190	4.1319	3.7378	2.1671	4.6796	1.0847	6.0278	4.3714	3.8187	5.1439	2.5134	4.9096	2.4362	4.6641		6.8157	1.7520	1.7470	6.1487	6.4224
H16	3.5190	4.1319	3.7378	4.6796	2.1671	6.0278	1.0847	4.3714	5.1439	3.8187	4.9096	2.5134	4.6641	2.4362	6.8157		6.1487	6.4224	1.7520	1.7470
H17	2.8207	3.4681	2.5580	2.1721	4.1931	1.0856	5.2411	4.1219	3.0573	4.2695	3.0619	4.7620	2.5289	4.2690	1.7520	6.1487		1.7533	5.0967	5.6246
H18	2.9183	2.8930	3.1985	2.1843	4.3492	1.0833	5.4846	3.1822	2.2850	3.8713	2.4991	4.5684	3.0567	4.7276	1.7470	6.4224	1.7533		5.6246	5.6040
H19	2.8207	3.4681	2.5580	4.1931	2.1721	5.2411	1.0856	4.1219	4.2695	3.0573	4.7620	3.0619	4.2690	2.5289	6.1487	1.7520	5.0967	5.6246		1.7533
H20	2.9183	2.8930	3.1985	4.3492	2.1843	5.4846	1.0833	3.1822	3.8713	2.2850	4.5684	2.4991	4.7276	3.0567	6.4224	1.7470	5.6246	5.6040	1.7533

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	110.568	C1	C2	H9	111.606
C1	C2	H10	111.606	C1	C4	C6	114.876
C1	C4	H11	108.940	C1	C4	H13	108.392
C1	C5	C7	114.876	C1	C5	H12	108.940
C1	C5	H14	108.392	C2	C1	H3	108.089
C2	C1	C4	111.735	C2	C1	C5	111.735
H3	C1	C4	107.618	H3	C1	C5	107.618
C4	C1	C5	109.857	C4	C6	H15	110.639
C4	C6	H17	110.990	C4	C6	H18	112.116
C5	C7	H16	110.639	C5	C7	H19	110.990
C5	C7	H20	112.116	C6	C4	H11	109.491
C6	C4	H13	108.506	C7	C5	H12	109.491
C7	C5	H14	108.506	H8	C2	H9	107.879
H8	C2	H10	107.879	H9	C2	H10	107.118
H11	C4	H13	106.286	H12	C5	H14	106.286
H15	C6	H17	107.652	H15	C6	H18	107.380
H16	C7	H19	107.652	H16	C7	H20	107.380
H17	C6	H18	107.875	H19	C7	H20	107.875

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.165	0.212
2	C	-0.448	-0.238
3	H	0.148	-0.039
4	C	-0.287	0.032
5	C	-0.287	0.032
6	C	-0.455	-0.112
7	C	-0.455	-0.112
8	H	0.144	0.052
9	H	0.155	0.048
10	H	0.155	0.048
11	H	0.146	-0.018
12	H	0.146	-0.018
13	H	0.150	-0.018
14	H	0.150	-0.018
15	H	0.152	0.031
16	H	0.152	0.031
17	H	0.148	0.017
18	H	0.152	0.026
19	H	0.148	0.017
20	H	0.152	0.026

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

	x	y	z	Total
	0.061	0.004	0.000	0.061
CHELPG	0.019	0.008	0.000	0.020
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.841	0.000	0.000
y	0.000	-42.397	0.129
z	0.000	0.129	-42.177

Traceless
	x	y	z
x	-0.554	0.000	0.000
y	0.000	0.112	0.129
z	0.000	0.129	0.442

Polar
3z²-r²	0.884
x²-y²	-0.444
xy	0.000
xz	0.000
yz	0.129

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

	x	y	z
x	10.220	0.000	0.000
y	0.000	8.832	0.013
z	0.000	0.013	8.414

<r²> (average value of r²) Å²

<r²>	239.306
(<r²>)^1/2	15.470

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

using model chemistry: HF/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: HF/6-31G

States and conformations

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