CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-234.276369
Energy at 298.15K	-234.290998
Nuclear repulsion energy	252.561632

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3109	6.52
2	A'	3481	3106	5.38
3	A'	3476	3102	3.34
4	A'	3439	3069	6.75
5	A'	3356	2995	6.48
6	A'	3333	2974	9.64
7	A'	3315	2958	2.64
8	A'	3311	2955	1.11
9	A'	1702	1519	1.35
10	A'	1698	1516	5.33
11	A'	1689	1507	6.79
12	A'	1675	1495	0.09
13	A'	1582	1412	0.82
14	A'	1577	1407	1.15
15	A'	1512	1349	0.91
16	A'	1499	1338	3.47
17	A'	1412	1260	0.27
18	A'	1305	1165	0.08
19	A'	1268	1131	1.12
20	A'	1150	1026	0.37
21	A'	1060	946	1.80
22	A'	1047	935	5.25
23	A'	892	796	2.67
24	A'	828	739	6.55
25	A'	452	404	0.61
26	A'	393	351	0.18
27	A'	214	191	0.05
28	A'	202	180	0.05
29	A'	79	70	0.00
30	A"	3486	3111	1.54
31	A"	3482	3107	0.84
32	A"	3476	3102	1.73
33	A"	3437	3067	0.05
34	A"	3333	2974	0.07
35	A"	3311	2955	4.63
36	A"	1698	1516	1.34
37	A"	1694	1511	1.46
38	A"	1692	1510	0.14
39	A"	1670	1490	0.14
40	A"	1578	1408	0.05
41	A"	1535	1369	0.76
42	A"	1423	1269	6.06
43	A"	1391	1241	4.89
44	A"	1273	1136	8.14
45	A"	1150	1026	1.78
46	A"	1119	998	0.01
47	A"	1082	966	7.52
48	A"	963	859	0.00
49	A"	838	747	0.09
50	A"	470	419	0.13
51	A"	315	282	0.06
52	A"	251	224	0.00
53	A"	207	185	0.02
54	A"	85	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45692.5 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 40776.0 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/STO-3G

A	B	C
0.20993	0.05988	0.05163

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.077	-0.190	0.000
C2	1.365	-0.787	0.000
H3	-0.800	-1.028	0.000
C4	-0.342	0.677	1.282
C5	-0.342	0.677	-1.282
C6	-0.342	-0.139	2.608
C7	-0.342	-0.139	-2.608
H8	2.116	0.018	0.000
H9	1.528	-1.413	0.889
H10	1.528	-1.413	-0.889
H11	0.418	1.475	1.343
H12	0.418	1.475	-1.343
H13	-1.324	1.170	1.173
H14	-1.324	1.170	-1.173
H15	-0.594	0.515	3.456
H16	-0.594	0.515	-3.456
H17	-1.087	-0.949	2.565
H18	0.644	-0.586	2.803
H19	-1.087	-0.949	-2.565
H20	0.644	-0.586	-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		1.5607	1.1070	1.5702	1.5702	2.6216	2.6216	2.2026	2.2054	2.2054	2.1959	2.1959	2.1859	2.1859	3.5652	3.5652	2.8593	2.9210	2.8593	2.9210
C2	1.5607		2.1781	2.5885	2.5885	3.1832	3.1832	1.1008	1.0998	1.0998	2.7962	2.7962	3.5260	3.5260	4.1807	4.1807	3.5517	2.9009	3.5517	2.9009
H3	1.1070	2.1781		2.1820	2.1820	2.7928	2.7928	3.0976	2.5216	2.5216	3.0912	3.0912	2.5459	2.5459	3.7909	3.7909	2.5823	3.1836	2.5823	3.1836
C4	1.5702	2.5885	2.1820		2.5649	1.5563	3.9748	2.8494	2.8316	3.5469	1.1042	2.8479	1.1041	2.6896	2.1944	4.7482	2.2007	2.2086	4.2428	4.3881
C5	1.5702	2.5885	2.1820	2.5649		3.9748	1.5563	2.8494	3.5469	2.8316	2.8479	1.1042	2.6896	1.1041	4.7482	2.1944	4.2428	4.3881	2.2007	2.2086
C6	2.6216	3.1832	2.7928	1.5563	3.9748		5.2153	3.5868	2.8410	4.1652	2.1870	4.3354	2.1766	4.1193	1.1010	6.1044	1.1008	1.0999	5.2885	5.5176
C7	2.6216	3.1832	2.7928	3.9748	1.5563	5.2153		3.5868	4.1652	2.8410	4.3354	2.1870	4.1193	2.1766	6.1044	1.1010	5.2885	5.5176	1.1008	1.0999
H8	2.2026	1.1008	3.0976	2.8494	2.8494	3.5868	3.5868		1.7843	1.7843	2.6097	2.6097	3.8120	3.8120	4.4198	4.4198	4.2154	3.2228	4.2154	3.2228
H9	2.2054	1.0998	2.5216	2.8316	3.5469	2.8410	4.1652	1.7843		1.7789	3.1272	3.8156	3.8579	4.3653	3.8482	5.2063	3.1398	2.2640	4.3572	3.8855
H10	2.2054	1.0998	2.5216	3.5469	2.8316	4.1652	2.8410	1.7843	1.7789		3.8156	3.1272	4.3653	3.8579	5.2063	3.8482	4.3572	3.8855	3.1398	2.2640
H11	2.1959	2.7962	3.0912	1.1042	2.8479	2.1870	4.3354	2.6097	3.1272	3.8156		2.6868	1.7765	3.0752	2.5318	4.9983	3.1039	2.5357	4.8392	4.6358
H12	2.1959	2.7962	3.0912	2.8479	1.1042	4.3354	2.1870	2.6097	3.8156	3.1272	2.6868		3.0752	1.7765	4.9983	2.5318	4.8392	4.6358	3.1039	2.5357
H13	2.1859	3.5260	2.5459	1.1041	2.6896	2.1766	4.1193	3.8120	3.8579	4.3653	1.7765	3.0752		2.3452	2.4854	4.7317	2.5469	3.1004	4.3033	4.7706
H14	2.1859	3.5260	2.5459	2.6896	1.1041	4.1193	2.1766	3.8120	4.3653	3.8579	3.0752	1.7765	2.3452		4.7317	2.4854	4.3033	4.7706	2.5469	3.1004
H15	3.5652	4.1807	3.7909	2.1944	4.7482	1.1010	6.1044	4.4198	3.8482	5.2063	2.5318	4.9983	2.4854	4.7317		6.9127	1.7837	1.7810	6.2166	6.4746
H16	3.5652	4.1807	3.7909	4.7482	2.1944	6.1044	1.1010	4.4198	5.2063	3.8482	4.9983	2.5318	4.7317	2.4854	6.9127		6.2166	6.4746	1.7837	1.7810
H17	2.8593	3.5517	2.5823	2.2007	4.2428	1.1008	5.2885	4.2154	3.1398	4.3572	3.1039	4.8392	2.5469	4.3033	1.7837	6.2166		1.7839	5.1303	5.6515
H18	2.9210	2.9009	3.1836	2.2086	4.3881	1.0999	5.5176	3.2228	2.2640	3.8855	2.5357	4.6358	3.1004	4.7706	1.7810	6.4746	1.7839		5.6515	5.6054
H19	2.8593	3.5517	2.5823	4.2428	2.2007	5.2885	1.1008	4.2154	4.3572	3.1398	4.8392	3.1039	4.3033	2.5469	6.2166	1.7837	5.1303	5.6515		1.7839
H20	2.9210	2.9009	3.1836	4.3881	2.2086	5.5176	1.0999	3.2228	3.8855	2.2640	4.6358	2.5357	4.7706	3.1004	6.4746	1.7810	5.6515	5.6054	1.7839

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	110.513	C1	C2	H9	110.790
C1	C2	H10	110.790	C1	C4	C6	113.962
C1	C4	H11	109.145	C1	C4	H13	108.383
C1	C5	C7	113.962	C1	C5	H12	109.145
C1	C5	H14	108.383	C2	C1	H3	108.262
C2	C1	C4	111.535	C2	C1	C5	111.535
H3	C1	C4	107.924	H3	C1	C5	107.924
C4	C1	C5	109.518	C4	C6	H15	110.161
C4	C6	H17	110.663	C4	C6	H18	111.348
C5	C7	H16	110.161	C5	C7	H19	110.663
C5	C7	H20	111.348	C6	C4	H11	109.402
C6	C4	H13	108.604	C7	C5	H12	109.402
C7	C5	H14	108.604	H8	C2	H9	108.353
H8	C2	H10	108.353	H9	C2	H10	107.948
H11	C4	H13	107.119	H12	C5	H14	107.119
H15	C6	H17	108.213	H15	C6	H18	108.044
H16	C7	H19	108.213	H16	C7	H20	108.044
H17	C6	H18	108.310	H19	C7	H20	108.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.044
2	C	-0.220
3	H	0.063
4	C	-0.129
5	C	-0.129
6	C	-0.219
7	C	-0.219
8	H	0.068
9	H	0.071
10	H	0.071
11	H	0.065
12	H	0.065
13	H	0.066
14	H	0.066
15	H	0.071
16	H	0.071
17	H	0.070
18	H	0.071
19	H	0.070
20	H	0.071

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

	x	y	z	Total
	-0.033	0.028	0.000	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.519	0.157	0.000
y	0.157	-38.607	0.000
z	0.000	0.000	-39.076

Traceless
	x	y	z
x	0.323	0.157	0.000
y	0.157	0.191	0.000
z	0.000	0.000	-0.513

Polar
3z²-r²	-1.027
x²-y²	0.088
xy	0.157
xz	0.000
yz	0.000

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

	x	y	z
x	4.709	-0.136	0.000
y	-0.136	4.631	0.000
z	0.000	0.000	5.664

<r²> (average value of r²) Å²

<r²>	242.606
(<r²>)^1/2	15.576

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

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

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