CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-235.453791
Energy at 298.15K	-235.469229
HF Energy	-235.453791
Nuclear repulsion energy	256.929659

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	2927	119.70
2	A'	3217	2916	99.40
3	A'	3208	2908	72.77
4	A'	3178	2880	53.24
5	A'	3158	2863	8.21
6	A'	3155	2859	45.11
7	A'	3144	2850	65.36
8	A'	3115	2824	8.20
9	A'	1636	1482	3.74
10	A'	1627	1475	10.62
11	A'	1612	1461	8.55
12	A'	1609	1458	3.04
13	A'	1542	1398	4.16
14	A'	1539	1395	3.30
15	A'	1499	1358	1.03
16	A'	1492	1352	0.05
17	A'	1414	1282	1.35
18	A'	1302	1180	0.08
19	A'	1264	1146	0.63
20	A'	1126	1020	0.10
21	A'	1044	947	0.67
22	A'	1026	930	1.94
23	A'	879	797	0.92
24	A'	816	739	1.83
25	A'	467	423	0.15
26	A'	411	372	0.06
27	A'	246	223	0.03
28	A'	215	195	0.00
29	A'	88	80	0.00
30	A"	3238	2935	33.43
31	A"	3220	2918	18.87
32	A"	3208	2907	38.68
33	A"	3164	2868	6.80
34	A"	3155	2859	43.91
35	A"	3135	2841	2.78
36	A"	1625	1473	2.45
37	A"	1618	1466	2.21
38	A"	1615	1464	0.55
39	A"	1601	1451	0.08
40	A"	1536	1392	2.03
41	A"	1520	1378	0.00
42	A"	1425	1292	1.42
43	A"	1385	1255	2.16
44	A"	1270	1151	5.35
45	A"	1138	1032	0.57
46	A"	1099	996	0.01
47	A"	1065	965	4.28
48	A"	939	851	0.03
49	A"	827	749	0.09
50	A"	486	440	0.03
51	A"	343	311	0.03
52	A"	289	262	0.00
53	A"	219	199	0.02
54	A"	79	72	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43726.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 39633.8 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 HF/Def2TZVPP

A	B	C
0.21977	0.06177	0.05312

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	-0.187	0.000
C2	1.302	-0.831	0.000
H3	-0.826	-0.985	0.000
C4	-0.323	0.663	1.255
C5	-0.323	0.663	-1.255
C6	-0.323	-0.108	2.573
C7	-0.323	-0.108	-2.573
H8	2.078	-0.072	0.000
H9	1.451	-1.457	0.870
H10	1.451	-1.457	-0.870
H11	0.426	1.450	1.298
H12	0.426	1.450	-1.298
H13	-1.281	1.163	1.152
H14	-1.281	1.163	-1.152
H15	-0.596	0.545	3.395
H16	-0.596	0.545	-3.395
H17	-1.040	-0.922	2.549
H18	0.648	-0.527	2.803
H19	-1.040	-0.922	-2.549
H20	0.648	-0.527	-2.803

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		1.5297	1.0889	1.5342	1.5342	2.5853	2.5853	2.1669	2.1750	2.1750	2.1505	2.1505	2.1399	2.1399	3.5098	3.5098	2.8192	2.9168	2.8192	2.9168
C2	1.5297		2.1330	2.5395	2.5395	3.1282	3.1282	1.0862	1.0821	1.0821	2.7669	2.7669	3.4608	3.4608	4.1254	4.1254	3.4623	2.8939	3.4623	2.8939
H3	1.0889	2.1330		2.1316	2.1316	2.7647	2.7647	3.0443	2.4823	2.4823	3.0299	3.0299	2.4799	2.4799	3.7306	3.7306	2.5585	3.1993	2.5585	3.1993
C4	1.5342	2.5395	2.1316		2.5105	1.5264	3.9051	2.8079	2.7908	3.4868	1.0873	2.7752	1.0856	2.6390	2.1598	4.6593	2.1675	2.1801	4.1828	4.3387
C5	1.5342	2.5395	2.1316	2.5105		3.9051	1.5264	2.8079	3.4868	2.7908	2.7752	1.0873	2.6390	1.0856	4.6593	2.1598	4.1828	4.3387	2.1675	2.1801
C6	2.5853	3.1282	2.7647	1.5264	3.9051		5.1462	3.5200	2.8050	4.1018	2.1473	4.2396	2.1332	4.0509	1.0839	6.0094	1.0851	1.0825	5.2355	5.4787
C7	2.5853	3.1282	2.7647	3.9051	1.5264	5.1462		3.5200	4.1018	2.8050	4.2396	2.1473	4.0509	2.1332	6.0094	1.0839	5.2355	5.4787	1.0851	1.0825
H8	2.1669	1.0862	3.0443	2.8079	2.8079	3.5200	3.5200		1.7519	1.7519	2.5946	2.5946	3.7604	3.7604	4.3653	4.3653	4.1161	3.1793	4.1161	3.1793
H9	2.1750	1.0821	2.4823	2.7908	3.4868	2.8050	4.1018	1.7519		1.7405	3.1115	3.7684	3.7957	4.2916	3.8169	5.1366	3.0507	2.2898	4.2636	3.8728
H10	2.1750	1.0821	2.4823	3.4868	2.7908	4.1018	2.8050	1.7519	1.7405		3.7684	3.1115	4.2916	3.7957	5.1366	3.8169	4.2636	3.8728	3.0507	2.2898
H11	2.1505	2.7669	3.0299	1.0873	2.7752	2.1473	4.2396	2.5946	3.1115	3.7684		2.5968	1.7371	3.0003	2.5012	4.8873	3.0556	2.4937	4.7512	4.5578
H12	2.1505	2.7669	3.0299	2.7752	1.0873	4.2396	2.1473	2.5946	3.7684	3.1115	2.5968		3.0003	1.7371	4.8873	2.5012	4.7512	4.5578	3.0556	2.4937
H13	2.1399	3.4608	2.4799	1.0856	2.6390	2.1332	4.0509	3.7604	3.7957	4.2916	1.7371	3.0003		2.3045	2.4247	4.6395	2.5211	3.0497	4.2548	4.7136
H14	2.1399	3.4608	2.4799	2.6390	1.0856	4.0509	2.1332	3.7604	4.2916	3.7957	3.0003	1.7371	2.3045		4.6395	2.4247	4.2548	4.7136	2.5211	3.0497
H15	3.5098	4.1254	3.7306	2.1598	4.6593	1.0839	6.0094	4.3653	3.8169	5.1366	2.5012	4.8873	2.4247	4.6395		6.7891	1.7506	1.7455	6.1378	6.4109
H16	3.5098	4.1254	3.7306	4.6593	2.1598	6.0094	1.0839	4.3653	5.1366	3.8169	4.8873	2.5012	4.6395	2.4247	6.7891		6.1378	6.4109	1.7506	1.7455
H17	2.8192	3.4623	2.5585	2.1675	4.1828	1.0851	5.2355	4.1161	3.0507	4.2636	3.0556	4.7512	2.5211	4.2548	1.7506	6.1378		1.7518	5.0975	5.6250
H18	2.9168	2.8939	3.1993	2.1801	4.3387	1.0825	5.4787	3.1793	2.2898	3.8728	2.4937	4.5578	3.0497	4.7136	1.7455	6.4109	1.7518		5.6250	5.6051
H19	2.8192	3.4623	2.5585	4.1828	2.1675	5.2355	1.0851	4.1161	4.2636	3.0507	4.7512	3.0556	4.2548	2.5211	6.1378	1.7506	5.0975	5.6250		1.7518
H20	2.9168	2.8939	3.1993	4.3387	2.1801	5.4787	1.0825	3.1793	3.8728	2.2898	4.5578	2.4937	4.7136	3.0497	6.4109	1.7455	5.6250	5.6051	1.7518

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	110.722	C1	C2	H9	111.623
C1	C2	H10	111.623	C1	C4	C6	115.277
C1	C4	H11	109.041	C1	C4	H13	108.320
C1	C5	C7	115.277	C1	C5	H12	109.041
C1	C5	H14	108.320	C2	C1	H3	107.905
C2	C1	C4	111.959	C2	C1	C5	111.959
H3	C1	C4	107.494	H3	C1	C5	107.494
C4	C1	C5	109.807	C4	C6	H15	110.516
C4	C6	H17	111.066	C4	C6	H18	112.242
C5	C7	H16	110.516	C5	C7	H19	111.066
C5	C7	H20	112.242	C6	C4	H11	109.326
C6	C4	H13	108.327	C7	C5	H12	109.326
C7	C5	H14	108.327	H8	C2	H9	107.802
H8	C2	H10	107.802	H9	C2	H10	107.071
H11	C4	H13	106.158	H12	C5	H14	106.158
H15	C6	H17	107.628	H15	C6	H18	107.358
H16	C7	H19	107.628	H16	C7	H20	107.358
H17	C6	H18	107.833	H19	C7	H20	107.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.116
2	C	-0.241
3	H	-0.005
4	C	-0.051
5	C	-0.051
6	C	-0.202
7	C	-0.202
8	H	0.049
9	H	0.062
10	H	0.062
11	H	0.030
12	H	0.030
13	H	0.041
14	H	0.041
15	H	0.062
16	H	0.062
17	H	0.048
18	H	0.049
19	H	0.048
20	H	0.049

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

	x	y	z	Total
	-0.085	0.045	0.000	0.096
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.858	0.262	0.000
y	0.262	-42.199	0.000
z	0.000	0.000	-43.046

Traceless
	x	y	z
x	0.765	0.262	0.000
y	0.262	0.253	0.000
z	0.000	0.000	-1.018

Polar
3z²-r²	-2.035
x²-y²	0.341
xy	0.262
xz	0.000
yz	0.000

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

	x	y	z
x	9.742	-0.342	0.000
y	-0.342	9.737	0.000
z	0.000	0.000	11.857

<r²> (average value of r²) Å²

<r²>	238.291
(<r²>)^1/2	15.437

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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