CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-236.939162
Energy at 298.15K	-236.954236
Nuclear repulsion energy	256.993211

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3006	73.76
2	A'	3137	2995	40.25
3	A'	3132	2990	49.08
4	A'	3084	2945	48.01
5	A'	3061	2923	12.96
6	A'	3053	2915	22.17
7	A'	3040	2902	68.47
8	A'	3013	2877	10.81
9	A'	1538	1468	5.24
10	A'	1513	1444	9.15
11	A'	1502	1434	12.60
12	A'	1493	1426	0.81
13	A'	1421	1357	2.24
14	A'	1418	1354	5.91
15	A'	1378	1316	1.50
16	A'	1360	1298	0.05
17	A'	1301	1242	1.14
18	A'	1198	1144	0.17
19	A'	1186	1132	0.90
20	A'	1086	1037	0.09
21	A'	981	937	2.99
22	A'	955	912	1.93
23	A'	822	785	1.11
24	A'	773	738	4.80
25	A'	424	404	0.13
26	A'	388	370	0.15
27	A'	258	246	0.01
28	A'	194	185	0.00
29	A'	80	77	0.00
30	A"	3154	3011	10.58
31	A"	3141	2999	44.93
32	A"	3136	2994	2.77
33	A"	3077	2938	0.01
34	A"	3060	2921	39.14
35	A"	3034	2897	0.45
36	A"	1517	1449	4.79
37	A"	1508	1440	0.44
38	A"	1503	1436	1.15
39	A"	1483	1416	0.07
40	A"	1417	1353	2.91
41	A"	1390	1327	0.02
42	A"	1305	1246	0.65
43	A"	1271	1214	3.42
44	A"	1178	1124	5.61
45	A"	1061	1013	2.16
46	A"	1048	1000	1.16
47	A"	992	947	6.86
48	A"	903	862	0.01
49	A"	766	731	0.28
50	A"	450	430	0.28
51	A"	367	351	0.00
52	A"	271	259	0.04
53	A"	212	202	0.04
54	A"	81	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41629.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 39747.8 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 B1B95/6-31G**

A	B	C
0.22207	0.06208	0.05339

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.181	0.000
C2	-1.234	0.897	0.000
H3	0.906	0.944	0.000
C4	0.301	-0.680	1.254
C5	0.301	-0.680	-1.254
C6	0.301	0.092	2.568
C7	0.301	0.092	-2.568
H8	-2.054	0.171	0.000
H9	-1.353	1.533	0.879
H10	-1.353	1.533	-0.879
H11	-0.486	-1.445	1.277
H12	-0.486	-1.445	-1.277
H13	1.248	-1.224	1.162
H14	1.248	-1.224	-1.162
H15	0.518	-0.569	3.411
H16	0.518	-0.569	-3.411
H17	1.060	0.880	2.562
H18	-0.664	0.564	2.766
H19	1.060	0.880	-2.562
H20	-0.664	0.564	-2.766

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		1.5260	1.1002	1.5324	1.5324	2.5763	2.5763	2.1682	2.1805	2.1805	2.1524	2.1524	2.1468	2.1468	3.5156	3.5156	2.8190	2.8992	2.8190	2.8992
C2	1.5260		2.1406	2.5323	2.5323	3.0980	3.0980	1.0957	1.0922	1.0922	2.7701	2.7701	3.4649	3.4649	4.1050	4.1050	3.4386	2.8440	3.4386	2.8440
H3	1.1002	2.1406		2.1390	2.1390	2.7726	2.7726	3.0600	2.4949	2.4949	3.0455	3.0455	2.4832	2.4832	3.7514	3.7514	2.5672	3.2037	2.5672	3.2037
C4	1.5324	2.5323	2.1390		2.5087	1.5232	3.8993	2.8006	2.7880	3.4906	1.0978	2.7591	1.0964	2.6516	2.1702	4.6716	2.1718	2.1825	4.1917	4.3179
C5	1.5324	2.5323	2.1390	2.5087		3.8993	1.5232	2.8006	3.4906	2.7880	2.7591	1.0978	2.6516	1.0964	4.6716	2.1702	4.1917	4.3179	2.1718	2.1825
C6	2.5763	3.0980	2.7726	1.5232	3.8993		5.1359	3.4854	2.7687	4.0861	2.1555	4.2147	2.1460	4.0667	1.0927	6.0191	1.0942	1.0925	5.2451	5.4415
C7	2.5763	3.0980	2.7726	3.8993	1.5232	5.1359		3.4854	4.0861	2.7687	4.2147	2.1555	4.0667	2.1460	6.0191	1.0927	5.2451	5.4415	1.0942	1.0925
H8	2.1682	1.0957	3.0600	2.8006	2.8006	3.4854	3.4854		1.7671	1.7671	2.5888	2.5888	3.7682	3.7682	4.3358	4.3358	4.0945	3.1210	4.0945	3.1210
H9	2.1805	1.0922	2.4949	2.7880	3.4906	2.7687	4.0861	1.7671		1.7583	3.1276	3.7780	3.8011	4.3051	3.7856	5.1308	3.0134	2.2308	4.2532	3.8348
H10	2.1805	1.0922	2.4949	3.4906	2.7880	4.0861	2.7687	1.7671	1.7583		3.7780	3.1276	4.3051	3.8011	5.1308	3.7856	4.2532	3.8348	3.0134	2.2308
H11	2.1524	2.7701	3.0455	1.0978	2.7591	2.1555	4.2147	2.5888	3.1276	3.7780		2.5541	1.7514	3.0003	2.5156	4.8736	3.0731	2.5071	4.7466	4.5185
H12	2.1524	2.7701	3.0455	2.7591	1.0978	4.2147	2.1555	2.5888	3.7780	3.1276	2.5541		3.0003	1.7514	4.8736	2.5156	4.7466	4.5185	3.0731	2.5071
H13	2.1468	3.4649	2.4832	1.0964	2.6516	2.1460	4.0667	3.7682	3.8011	4.3051	1.7514	3.0003		2.3234	2.4536	4.6765	2.5340	3.0704	4.2808	4.7204
H14	2.1468	3.4649	2.4832	2.6516	1.0964	4.0667	2.1460	3.7682	4.3051	3.8011	3.0003	1.7514	2.3234		4.6765	2.4536	4.2808	4.7204	2.5340	3.0704
H15	3.5156	4.1050	3.7514	2.1702	4.6716	1.0927	6.0191	4.3358	3.7856	5.1308	2.5156	4.8736	2.4536	4.6765		6.8216	1.7644	1.7596	6.1696	6.3906
H16	3.5156	4.1050	3.7514	4.6716	2.1702	6.0191	1.0927	4.3358	5.1308	3.7856	4.8736	2.5156	4.6765	2.4536	6.8216		6.1696	6.3906	1.7644	1.7596
H17	2.8190	3.4386	2.5672	2.1718	4.1917	1.0942	5.2451	4.0945	3.0134	4.2532	3.0731	4.7466	2.5340	4.2808	1.7644	6.1696		1.7647	5.1235	5.6091
H18	2.8992	2.8440	3.2037	2.1825	4.3179	1.0925	5.4415	3.1210	2.2308	3.8348	2.5071	4.5185	3.0704	4.7204	1.7596	6.3906	1.7647		5.6091	5.5329
H19	2.8190	3.4386	2.5672	4.1917	2.1718	5.2451	1.0942	4.0945	4.2532	3.0134	4.7466	3.0731	4.2808	2.5340	6.1696	1.7644	5.1235	5.6091		1.7647
H20	2.8992	2.8440	3.2037	4.3179	2.1825	5.4415	1.0925	3.1210	3.8348	2.2308	4.5185	2.5071	4.7204	3.0704	6.3906	1.7596	5.6091	5.5329	1.7647

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	110.520	C1	C2	H9	111.711
C1	C2	H10	111.711	C1	C4	C6	114.945
C1	C4	H11	108.715	C1	C4	H13	108.363
C1	C5	C7	114.945	C1	C5	H12	108.715
C1	C5	H14	108.363	C2	C1	H3	108.097
C2	C1	C4	111.786	C2	C1	C5	111.786
H3	C1	C4	107.544	H3	C1	C5	107.544
C4	C1	C5	109.883	C4	C6	H15	111.049
C4	C6	H17	111.086	C4	C6	H18	112.056
C5	C7	H16	111.049	C5	C7	H19	111.086
C5	C7	H20	112.056	C6	C4	H11	109.584
C6	C4	H13	108.927	C7	C5	H12	109.584
C7	C5	H14	108.927	H8	C2	H9	107.745
H8	C2	H10	107.745	H9	C2	H10	107.214
H11	C4	H13	105.919	H12	C5	H14	105.919
H15	C6	H17	107.563	H15	C6	H18	107.264
H16	C7	H19	107.563	H16	C7	H20	107.264
H17	C6	H18	107.608	H19	C7	H20	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	-0.354
3	H	0.102
4	C	-0.208
5	C	-0.208
6	C	-0.367
7	C	-0.367
8	H	0.114
9	H	0.117
10	H	0.117
11	H	0.108
12	H	0.108
13	H	0.109
14	H	0.109
15	H	0.118
16	H	0.118
17	H	0.118
18	H	0.120
19	H	0.118
20	H	0.120

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

	x	y	z	Total
	0.055	-0.026	0.000	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.957	0.142	0.000
y	0.142	-41.210	0.000
z	0.000	0.000	-41.499

Traceless
	x	y	z
x	0.397	0.142	0.000
y	0.142	0.018	0.000
z	0.000	0.000	-0.415

Polar
3z²-r²	-0.830
x²-y²	0.252
xy	0.142
xz	0.000
yz	0.000

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

	x	y	z
x	9.061	-0.297	0.000
y	-0.297	9.063	0.000
z	0.000	0.000	11.145

<r²> (average value of r²) Å²

<r²>	236.591
(<r²>)^1/2	15.382

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

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