CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-42.272691
Energy at 298.15K	-42.287616
Nuclear repulsion energy	146.050517

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3020	199.50
2	A'	3108	3009	212.47
3	A'	3102	3004	11.46
4	A'	3064	2967	62.26
5	A'	3029	2933	4.22
6	A'	3023	2928	35.74
7	A'	3015	2920	127.98
8	A'	3000	2906	10.85
9	A'	1531	1483	6.89
10	A'	1519	1471	22.09
11	A'	1507	1459	18.09
12	A'	1503	1456	0.63
13	A'	1428	1383	9.20
14	A'	1422	1377	7.55
15	A'	1378	1334	0.71
16	A'	1365	1322	0.26
17	A'	1301	1260	0.33
18	A'	1199	1161	0.01
19	A'	1178	1141	1.20
20	A'	1069	1035	0.19
21	A'	975	944	3.19
22	A'	968	937	7.09
23	A'	823	797	3.66
24	A'	765	741	7.30
25	A'	435	421	0.32
26	A'	379	367	0.10
27	A'	226	219	0.03
28	A'	197	191	0.02
29	A'	81	79	0.01
30	A"	3121	3022	21.88
31	A"	3108	3010	33.62
32	A"	3103	3005	61.40
33	A"	3052	2956	0.18
34	A"	3026	2931	70.26
35	A"	3006	2911	3.69
36	A"	1520	1472	7.06
37	A"	1510	1463	2.44
38	A"	1510	1463	0.00
39	A"	1493	1446	0.10
40	A"	1424	1379	9.18
41	A"	1382	1338	0.00
42	A"	1313	1271	0.19
43	A"	1276	1236	1.10
44	A"	1180	1142	5.34
45	A"	1064	1030	4.81
46	A"	1033	1001	0.08
47	A"	998	967	13.76
48	A"	885	857	0.01
49	A"	774	750	0.47
50	A"	446	432	0.34
51	A"	316	306	0.01
52	A"	258	250	0.07
53	A"	202	196	0.00
54	A"	75	72	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41391.9 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 40084.0 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 B3LYP/CEP-31G

A	B	C
0.21124	0.05971	0.05155

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.203	0.000
C2	-1.556	0.120	0.000
H3	0.292	1.273	0.000
C4	0.604	-0.461	1.281
C5	0.604	-0.461	-1.281
C6	0.253	0.266	2.612
C7	0.253	0.266	-2.612
H8	-1.885	-0.937	0.000
H9	-1.990	0.609	0.889
H10	-1.990	0.609	-0.889
H11	0.266	-1.515	1.334
H12	0.266	-1.515	-1.334
H13	1.706	-0.490	1.175
H14	1.706	-0.490	-1.175
H15	0.774	-0.202	3.467
H16	0.774	-0.202	-3.467
H17	0.557	1.329	2.572
H18	-0.830	0.233	2.825
H19	0.557	1.329	-2.572
H20	-0.830	0.233	-2.825

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		1.5584	1.1096	1.5642	1.5642	2.6250	2.6250	2.2033	2.2174	2.2174	2.1910	2.1910	2.1848	2.1848	3.5750	3.5750	2.8628	2.9450	2.8628	2.9450
C2	1.5584		2.1789	2.5778	2.5778	3.1805	3.1805	1.1069	1.1038	1.1038	2.7877	2.7877	3.5209	3.5209	4.1892	4.1892	3.5417	2.9193	3.5417	2.9193
H3	1.1096	2.1789		2.1784	2.1784	2.7997	2.7997	3.1030	2.5379	2.5379	3.0908	3.0908	2.5476	2.5476	3.7981	3.7981	2.5866	3.2133	2.5866	3.2133
C4	1.5642	2.5778	2.1784		2.5623	1.5568	3.9761	2.8402	2.8338	3.5476	1.1079	2.8399	1.1076	2.6927	2.2073	4.7579	2.2076	2.2189	4.2493	4.4048
C5	1.5642	2.5778	2.1784	2.5623		3.9761	1.5568	2.8402	3.5476	2.8338	2.8399	1.1079	2.6927	1.1076	4.7579	2.2073	4.2493	4.4048	2.2076	2.2189
C6	2.6250	3.1805	2.7997	1.5568	3.9761		5.2241	3.5836	2.8491	4.1719	2.1919	4.3296	2.1792	4.1268	1.1051	6.1190	1.1061	1.1041	5.3010	5.5443
C7	2.6250	3.1805	2.7997	3.9761	1.5568	5.2241		3.5836	4.1719	2.8491	4.3296	2.1919	4.1268	2.1792	6.1190	1.1051	5.3010	5.5443	1.1061	1.1041
H8	2.2033	1.1069	3.1030	2.8402	2.8402	3.5836	3.5836		1.7868	1.7868	2.5967	2.5967	3.8057	3.8057	4.4306	4.4306	4.2092	3.2350	4.2092	3.2350
H9	2.2174	1.1038	2.5379	2.8338	3.5476	2.8491	4.1719	1.7868		1.7778	3.1306	3.8137	3.8672	4.3744	3.8656	5.2220	3.1367	2.2886	4.3572	3.9094
H10	2.2174	1.1038	2.5379	3.5476	2.8338	4.1719	2.8491	1.7868	1.7778		3.8137	3.1306	4.3744	3.8672	5.2220	3.8656	4.3572	3.9094	3.1367	2.2886
H11	2.1910	2.7877	3.0908	1.1079	2.8399	2.1919	4.3296	2.5967	3.1306	3.8137		2.6685	1.7747	3.0697	2.5550	5.0030	3.1151	2.5453	4.8408	4.6431
H12	2.1910	2.7877	3.0908	2.8399	1.1079	4.3296	2.1919	2.5967	3.8137	3.1306	2.6685		3.0697	1.7747	5.0030	2.5550	4.8408	4.6431	3.1151	2.5453
H13	2.1848	3.5209	2.5476	1.1076	2.6927	2.1792	4.1268	3.8057	3.8672	4.3744	1.7747	3.0697		2.3510	2.4904	4.7437	2.5656	3.1111	4.3218	4.7920
H14	2.1848	3.5209	2.5476	2.6927	1.1076	4.1268	2.1792	3.8057	4.3744	3.8672	3.0697	1.7747	2.3510		4.7437	2.4904	4.3218	4.7920	2.5656	3.1111
H15	3.5750	4.1892	3.7981	2.2073	4.7579	1.1051	6.1190	4.4306	3.8656	5.2220	2.5550	5.0030	2.4904	4.7437		6.9333	1.7861	1.7813	6.2339	6.5078
H16	3.5750	4.1892	3.7981	4.7579	2.2073	6.1190	1.1051	4.4306	5.2220	3.8656	5.0030	2.5550	4.7437	2.4904	6.9333		6.2339	6.5078	1.7861	1.7813
H17	2.8628	3.5417	2.5866	2.2076	4.2493	1.1061	5.3010	4.2092	3.1367	4.3572	3.1151	4.8408	2.5656	4.3218	1.7861	6.2339		1.7858	5.1449	5.6800
H18	2.9450	2.9193	3.2133	2.2189	4.4048	1.1041	5.5443	3.2350	2.2886	3.9094	2.5453	4.6431	3.1111	4.7920	1.7813	6.5078	1.7858		5.6800	5.6508
H19	2.8628	3.5417	2.5866	4.2493	2.2076	5.3010	1.1061	4.2092	4.3572	3.1367	4.8408	3.1151	4.3218	2.5656	6.2339	1.7861	5.1449	5.6800		1.7858
H20	2.9450	2.9193	3.2133	4.4048	2.2189	5.5443	1.1041	3.2350	3.9094	2.2886	4.6431	2.5453	4.7920	3.1111	6.5078	1.7813	5.6800	5.6508	1.7858

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	110.371	C1	C2	H9	111.661
C1	C2	H10	111.661	C1	C4	C6	114.506
C1	C4	H11	108.961	C1	C4	H13	108.501
C1	C5	C7	114.506	C1	C5	H12	108.961
C1	C5	H14	108.501	C2	C1	H3	108.332
C2	C1	C4	111.286	C2	C1	C5	111.286
H3	C1	C4	107.912	H3	C1	C5	107.912
C4	C1	C5	109.978	C4	C6	H15	110.900
C4	C6	H17	110.862	C4	C6	H18	111.870
C5	C7	H16	110.900	C5	C7	H19	110.862
C5	C7	H20	111.870	C6	C4	H11	109.532
C6	C4	H13	108.576	C7	C5	H12	109.532
C7	C5	H14	108.576	H8	C2	H9	107.847
H8	C2	H10	107.847	H9	C2	H10	107.276
H11	C4	H13	106.455	H12	C5	H14	106.455
H15	C6	H17	107.761	H15	C6	H18	107.473
H16	C7	H19	107.761	H16	C7	H20	107.473
H17	C6	H18	107.796	H19	C7	H20	107.796

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	0.013
2	C	-0.562
3	H	0.110
4	C	-0.231
5	C	-0.231
6	C	-0.416
7	C	-0.416
8	H	0.130
9	H	0.154
10	H	0.154
11	H	0.111
12	H	0.111
13	H	0.118
14	H	0.118
15	H	0.158
16	H	0.158
17	H	0.130
18	H	0.130
19	H	0.130
20	H	0.130

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

	x	y	z	Total
	0.115	-0.010	0.000	0.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.232	0.333	0.000
y	0.333	-40.870	0.000
z	0.000	0.000	-42.110

Traceless
	x	y	z
x	0.258	0.333	0.000
y	0.333	0.801	0.000
z	0.000	0.000	-1.059

Polar
3z²-r²	-2.119
x²-y²	-0.362
xy	0.333
xz	0.000
yz	0.000

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

	x	y	z
x	9.036	-0.153	0.000
y	-0.153	8.410	0.000
z	0.000	0.000	11.099

<r²> (average value of r²) Å²

<r²>	203.074
(<r²>)^1/2	14.250

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

using model chemistry: B3LYP/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: B3LYP/CEP-31G

States and conformations

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