CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-41.078499
Energy at 298.15K	-41.093850
Nuclear repulsion energy	147.575866

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	2956	196.51
2	A'	3278	2943	211.53
3	A'	3270	2936	71.26
4	A'	3246	2915	52.78
5	A'	3218	2890	10.52
6	A'	3209	2882	38.15
7	A'	3206	2879	118.07
8	A'	3195	2869	11.48
9	A'	1647	1479	3.39
10	A'	1636	1469	8.84
11	A'	1622	1457	9.80
12	A'	1619	1454	1.40
13	A'	1557	1398	3.17
14	A'	1552	1394	1.02
15	A'	1503	1350	0.56
16	A'	1487	1335	0.68
17	A'	1411	1267	1.96
18	A'	1295	1163	0.15
19	A'	1265	1136	0.59
20	A'	1136	1020	0.03
21	A'	1048	941	0.94
22	A'	1023	919	1.89
23	A'	876	786	0.80
24	A'	813	730	2.18
25	A'	462	415	0.04
26	A'	406	365	0.07
27	A'	244	219	0.01
28	A'	210	188	0.01
29	A'	86	77	0.00
30	A"	3296	2960	35.27
31	A"	3279	2944	32.61
32	A"	3269	2936	56.06
33	A"	3234	2904	0.39
34	A"	3213	2885	68.20
35	A"	3197	2871	14.88
36	A"	1636	1469	0.98
37	A"	1629	1463	2.03
38	A"	1625	1459	0.63
39	A"	1611	1446	0.09
40	A"	1553	1395	0.51
41	A"	1529	1373	0.09
42	A"	1424	1279	2.54
43	A"	1381	1241	3.39
44	A"	1269	1140	4.94
45	A"	1136	1020	0.37
46	A"	1105	992	0.09
47	A"	1065	957	3.75
48	A"	947	850	0.08
49	A"	815	732	0.15
50	A"	477	428	0.02
51	A"	344	309	0.00
52	A"	286	257	0.00
53	A"	220	197	0.00
54	A"	79	71	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44215.2 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 39705.3 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 HF/CEP-31G*

A	B	C
0.21649	0.06088	0.05245

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.208	0.000
C2	-1.541	0.120	0.000
H3	0.281	1.266	0.000
C4	0.606	-0.445	1.265
C5	0.606	-0.445	-1.265
C6	0.241	0.251	2.592
C7	0.241	0.251	-2.592
H8	-1.868	-0.924	0.000
H9	-1.972	0.604	0.877
H10	-1.972	0.604	-0.877
H11	0.301	-1.495	1.310
H12	0.301	-1.495	-1.310
H13	1.694	-0.444	1.167
H14	1.694	-0.444	-1.167
H15	0.785	-0.203	3.423
H16	0.785	-0.203	-3.423
H17	0.503	1.312	2.563
H18	-0.823	0.175	2.818
H19	0.503	1.312	-2.563
H20	-0.823	0.175	-2.818

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		1.5435	1.0947	1.5466	1.5466	2.6034	2.6034	2.1843	2.1940	2.1940	2.1686	2.1686	2.1583	2.1583	3.5356	3.5356	2.8353	2.9360	2.8353	2.9360
C2	1.5435		2.1527	2.5546	2.5546	3.1481	3.1481	1.0939	1.0905	1.0905	2.7775	2.7775	3.4854	3.4854	4.1510	4.1510	3.4878	2.9084	3.4878	2.9084
H3	1.0947	2.1527		2.1517	2.1517	2.7836	2.7836	3.0684	2.5065	2.5065	3.0551	3.0551	2.5062	2.5062	3.7585	3.7585	2.5725	3.2172	2.5725	3.2172
C4	1.5466	2.5546	2.1517		2.5293	1.5422	3.9357	2.8194	2.8095	3.5113	1.0939	2.7966	1.0930	2.6647	2.1791	4.6971	2.1866	2.1998	4.2124	4.3697
C5	1.5466	2.5546	2.1517	2.5293		3.9357	1.5422	2.8194	3.5113	2.8095	2.7966	1.0939	2.6647	1.0930	4.6971	2.1791	4.2124	4.3697	2.1866	2.1998
C6	2.6034	3.1481	2.7836	1.5422	3.9357		5.1837	3.5422	2.8217	4.1295	2.1668	4.2745	2.1502	4.0899	1.0921	6.0563	1.0931	1.0909	5.2689	5.5140
C7	2.6034	3.1481	2.7836	3.9357	1.5422	5.1837		3.5422	4.1295	2.8217	4.2745	2.1668	4.0899	2.1502	6.0563	1.0921	5.2689	5.5140	1.0931	1.0909
H8	2.1843	1.0939	3.0684	2.8194	2.8194	3.5422	3.5422		1.7650	1.7650	2.5975	2.5975	3.7796	3.7796	4.3905	4.3905	4.1458	3.2001	4.1458	3.2001
H9	2.1940	1.0905	2.5065	2.8095	3.5113	2.8217	4.1295	1.7650		1.7538	3.1239	3.7884	3.8239	4.3264	3.8384	5.1710	3.0765	2.2957	4.2957	3.8928
H10	2.1940	1.0905	2.5065	3.5113	2.8095	4.1295	2.8217	1.7650	1.7538		3.7884	3.1239	4.3264	3.8239	5.1710	3.8384	4.2957	3.8928	3.0765	2.2957
H11	2.1686	2.7775	3.0551	1.0939	2.7966	2.1668	4.2745	2.5975	3.1239	3.7884		2.6191	1.7507	3.0299	2.5235	4.9292	3.0801	2.5155	4.7864	4.5922
H12	2.1686	2.7775	3.0551	2.7966	1.0939	4.2745	2.1668	2.5975	3.7884	3.1239	2.6191		3.0299	1.7507	4.9292	2.5235	4.7864	4.5922	3.0801	2.5155
H13	2.1583	3.4854	2.5062	1.0930	2.6647	2.1502	4.0899	3.7796	3.8239	4.3264	1.7507	3.0299		2.3350	2.4436	4.6857	2.5394	3.0735	4.2913	4.7546
H14	2.1583	3.4854	2.5062	2.6647	1.0930	4.0899	2.1502	3.7796	4.3264	3.8239	3.0299	1.7507	2.3350		4.6857	2.4436	4.2913	4.7546	2.5394	3.0735
H15	3.5356	4.1510	3.7585	2.1791	4.6971	1.0921	6.0563	4.3905	3.8384	5.1710	2.5235	4.9292	2.4436	4.6857		6.8456	1.7649	1.7597	6.1805	6.4558
H16	3.5356	4.1510	3.7585	4.6971	2.1791	6.0563	1.0921	4.3905	5.1710	3.8384	4.9292	2.5235	4.6857	2.4436	6.8456		6.1805	6.4558	1.7649	1.7597
H17	2.8353	3.4878	2.5725	2.1866	4.2124	1.0931	5.2689	4.1458	3.0765	4.2957	3.0801	4.7864	2.5394	4.2913	1.7649	6.1805		1.7654	5.1250	5.6569
H18	2.9360	2.9084	3.2172	2.1998	4.3697	1.0909	5.5140	3.2001	2.2957	3.8928	2.5155	4.5922	3.0735	4.7546	1.7597	6.4558	1.7654		5.6569	5.6358
H19	2.8353	3.4878	2.5725	4.2124	2.1866	5.2689	1.0931	4.1458	4.2957	3.0765	4.7864	3.0801	4.2913	2.5394	6.1805	1.7649	5.1250	5.6569		1.7654
H20	2.9360	2.9084	3.2172	4.3697	2.1998	5.5140	1.0909	3.2001	3.8928	2.2957	4.5922	2.5155	4.7546	3.0735	6.4558	1.7597	5.6569	5.6358	1.7654

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	110.674	C1	C2	H9	111.654
C1	C2	H10	111.654	C1	C4	C6	114.884
C1	C4	H11	109.234	C1	C4	H13	108.477
C1	C5	C7	114.884	C1	C5	H12	109.234
C1	C5	H14	108.477	C2	C1	H3	108.159
C2	C1	C4	111.527	C2	C1	C5	111.527
H3	C1	C4	107.881	H3	C1	C5	107.881
C4	C1	C5	109.716	C4	C6	H15	110.452
C4	C6	H17	110.989	C4	C6	H18	112.188
C5	C7	H16	110.452	C5	C7	H19	110.989
C5	C7	H20	112.188	C6	C4	H11	109.384
C6	C4	H13	108.153	C7	C5	H12	109.384
C7	C5	H14	108.153	H8	C2	H9	107.807
H8	C2	H10	107.807	H9	C2	H10	107.048
H11	C4	H13	106.362	H12	C5	H14	106.362
H15	C6	H17	107.735	H15	C6	H18	107.431
H16	C7	H19	107.735	H16	C7	H20	107.431
H17	C6	H18	107.862	H19	C7	H20	107.862

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.024
2	C	-0.448
3	H	0.077
4	C	-0.168
5	C	-0.168
6	C	-0.296
7	C	-0.296
8	H	0.095
9	H	0.125
10	H	0.125
11	H	0.078
12	H	0.078
13	H	0.089
14	H	0.089
15	H	0.132
16	H	0.132
17	H	0.095
18	H	0.095
19	H	0.095
20	H	0.095

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

	x	y	z	Total
	0.117	-0.002	0.000	0.117
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.766	0.381	0.000
y	0.381	-41.331	0.000
z	0.000	0.000	-42.918

Traceless
	x	y	z
x	0.358	0.381	0.000
y	0.381	1.011	0.000
z	0.000	0.000	-1.370

Polar
3z²-r²	-2.739
x²-y²	-0.435
xy	0.381
xz	0.000
yz	0.000

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

	x	y	z
x	8.696	-0.134	0.000
y	-0.134	8.139	0.000
z	0.000	0.000	10.463

<r²> (average value of r²) Å²

<r²>	200.120
(<r²>)^1/2	14.146

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

using model chemistry: HF/CEP-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/CEP-31G*

States and conformations

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