CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-236.923586
Energy at 298.15K	-236.938443
Nuclear repulsion energy	253.444985

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3015	93.40
2	A'	3027	3004	102.59
3	A'	3026	3002	3.64
4	A'	2976	2953	61.77
5	A'	2966	2943	13.17
6	A'	2961	2938	20.95
7	A'	2941	2918	68.87
8	A'	2908	2886	12.98
9	A'	1496	1484	3.10
10	A'	1486	1475	5.77
11	A'	1474	1462	7.59
12	A'	1466	1454	0.53
13	A'	1392	1381	0.54
14	A'	1384	1374	3.63
15	A'	1346	1336	2.22
16	A'	1338	1328	0.63
17	A'	1277	1267	1.52
18	A'	1170	1161	0.10
19	A'	1140	1131	0.70
20	A'	1023	1015	0.03
21	A'	945	938	1.27
22	A'	937	930	2.77
23	A'	803	796	1.56
24	A'	747	741	3.01
25	A'	424	421	0.19
26	A'	375	372	0.13
27	A'	231	229	0.02
28	A'	198	197	0.01
29	A'	84	83	0.00
30	A"	3043	3020	19.45
31	A"	3034	3010	23.58
32	A"	3026	3003	23.53
33	A"	2968	2945	14.45
34	A"	2964	2941	31.62
35	A"	2934	2911	0.31
36	A"	1487	1475	3.30
37	A"	1479	1467	0.01
38	A"	1475	1464	0.83
39	A"	1456	1444	0.01
40	A"	1388	1377	0.43
41	A"	1349	1338	1.44
42	A"	1284	1274	2.76
43	A"	1251	1241	5.37
44	A"	1144	1135	7.26
45	A"	1031	1023	1.67
46	A"	999	991	0.08
47	A"	968	961	6.08
48	A"	856	849	0.03
49	A"	758	752	0.19
50	A"	443	440	0.18
51	A"	310	308	0.02
52	A"	267	265	0.03
53	A"	205	204	0.05
54	A"	85	84	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40390.2 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 40079.2 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 BLYP/6-31G**

A	B	C
0.21327	0.06021	0.05183

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.201	0.000
C2	-1.548	0.226	0.000
H3	0.357	1.252	0.000
C4	0.570	-0.482	1.275
C5	0.570	-0.482	-1.275
C6	0.259	0.240	2.604
C7	0.259	0.240	-2.604
H8	-1.955	-0.801	0.000
H9	-1.948	0.743	0.886
H10	-1.948	0.743	-0.886
H11	0.194	-1.521	1.325
H12	0.194	-1.521	-1.325
H13	1.668	-0.562	1.166
H14	1.668	-0.562	-1.166
H15	0.752	-0.265	3.450
H16	0.752	-0.265	-3.450
H17	0.619	1.283	2.584
H18	-0.820	0.265	2.821
H19	0.619	1.283	-2.584
H20	-0.820	0.265	-2.821

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		1.5481	1.1093	1.5550	1.5550	2.6170	2.6170	2.1970	2.2076	2.2076	2.1817	2.1817	2.1732	2.1732	3.5620	3.5620	2.8689	2.9388	2.8689	2.9388
C2	1.5481		2.1633	2.5718	2.5718	3.1695	3.1695	1.1044	1.1010	1.1010	2.8004	2.8004	3.5099	3.5099	4.1756	4.1756	3.5341	2.9138	3.5341	2.9138
H3	1.1093	2.1633		2.1625	2.1625	2.7950	2.7950	3.0915	2.5210	2.5210	3.0774	3.0774	2.5232	2.5232	3.7896	3.7896	2.5974	3.2122	2.5974	3.2122
C4	1.5550	2.5718	2.1625		2.5502	1.5439	3.9578	2.8472	2.8278	3.5373	1.1067	2.8251	1.1054	2.6775	2.1937	4.7340	2.1978	2.2096	4.2438	4.3900
C5	1.5550	2.5718	2.1625	2.5502		3.9578	1.5439	2.8472	3.5373	2.8278	2.8251	1.1067	2.6775	1.1054	4.7340	2.1937	4.2438	4.3900	2.1978	2.2096
C6	2.6170	3.1695	2.7950	1.5439	3.9578		5.2076	3.5731	2.8422	4.1595	2.1780	4.3059	2.1666	4.1034	1.1020	6.0952	1.1033	1.1015	5.3038	5.5315
C7	2.6170	3.1695	2.7950	3.9578	1.5439	5.2076		3.5731	4.1595	2.8422	4.3059	2.1780	4.1034	2.1666	6.0952	1.1020	5.3038	5.5315	1.1033	1.1015
H8	2.1970	1.1044	3.0915	2.8472	2.8472	3.5731	3.5731		1.7799	1.7799	2.6256	2.6256	3.8132	3.8132	4.4183	4.4183	4.2006	3.2223	4.2006	3.2223
H9	2.2076	1.1010	2.5210	2.8278	3.5373	2.8422	4.1595	1.7799		1.7710	3.1482	3.8214	3.8543	4.3573	3.8582	5.2065	3.1251	2.2909	4.3496	3.9040
H10	2.2076	1.1010	2.5210	3.5373	2.8278	4.1595	2.8422	1.7799	1.7710		3.8214	3.1482	4.3573	3.8543	5.2065	3.8582	4.3496	3.9040	3.1251	2.2909
H11	2.1817	2.8004	3.0774	1.1067	2.8251	2.1780	4.3059	2.6256	3.1482	3.8214		2.6494	1.7654	3.0487	2.5317	4.9691	3.1034	2.5415	4.8294	4.6269
H12	2.1817	2.8004	3.0774	2.8251	1.1067	4.3059	2.1780	2.6256	3.8214	3.1482	2.6494		3.0487	1.7654	4.9691	2.5317	4.8294	4.6269	3.1034	2.5415
H13	2.1732	3.5099	2.5232	1.1054	2.6775	2.1666	4.1034	3.8132	3.8543	4.3573	1.7654	3.0487		2.3319	2.4790	4.7157	2.5523	3.1004	4.3088	4.7719
H14	2.1732	3.5099	2.5232	2.6775	1.1054	4.1034	2.1666	3.8132	4.3573	3.8543	3.0487	1.7654	2.3319		4.7157	2.4790	4.3088	4.7719	2.5523	3.1004
H15	3.5620	4.1756	3.7896	2.1937	4.7340	1.1020	6.0952	4.4183	3.8582	5.2065	2.5317	4.9691	2.4790	4.7157		6.9009	1.7788	1.7743	6.2312	6.4874
H16	3.5620	4.1756	3.7896	4.7340	2.1937	6.0952	1.1020	4.4183	5.2065	3.8582	4.9691	2.5317	4.7157	2.4790	6.9009		6.2312	6.4874	1.7788	1.7743
H17	2.8689	3.5341	2.5974	2.1978	4.2438	1.1033	5.3038	4.2006	3.1251	4.3496	3.1034	4.8294	2.5523	4.3088	1.7788	6.2312		1.7789	5.1679	5.6855
H18	2.9388	2.9138	3.2122	2.2096	4.3900	1.1015	5.5315	3.2223	2.2909	3.9040	2.5415	4.6269	3.1004	4.7719	1.7743	6.4874	1.7789		5.6855	5.6425
H19	2.8689	3.5341	2.5974	4.2438	2.1978	5.3038	1.1033	4.2006	4.3496	3.1251	4.8294	3.1034	4.3088	2.5523	6.2312	1.7788	5.1679	5.6855		1.7789
H20	2.9388	2.9138	3.2122	4.3900	2.2096	5.5315	1.1015	3.2223	3.9040	2.2909	4.6269	2.5415	4.7719	3.1004	6.4874	1.7743	5.6855	5.6425	1.7789

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	110.730	C1	C2	H9	111.777
C1	C2	H10	111.777	C1	C4	C6	115.234
C1	C4	H11	108.942	C1	C4	H13	108.360
C1	C5	C7	115.234	C1	C5	H12	108.942
C1	C5	H14	108.360	C2	C1	H3	107.853
C2	C1	C4	111.950	C2	C1	C5	111.950
H3	C1	C4	107.333	H3	C1	C5	107.333
C4	C1	C5	110.174	C4	C6	H15	110.900
C4	C6	H17	111.151	C4	C6	H18	112.204
C5	C7	H16	110.900	C5	C7	H19	111.151
C5	C7	H20	112.204	C6	C4	H11	109.404
C6	C4	H13	108.598	C7	C5	H12	109.404
C7	C5	H14	108.598	H8	C2	H9	107.625
H8	C2	H10	107.625	H9	C2	H10	107.088
H11	C4	H13	105.892	H12	C5	H14	105.892
H15	C6	H17	107.525	H15	C6	H18	107.261
H16	C7	H19	107.525	H16	C7	H20	107.261
H17	C6	H18	107.578	H19	C7	H20	107.578

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.005
2	C	-0.286
3	H	0.059
4	C	-0.136
5	C	-0.136
6	C	-0.290
7	C	-0.290
8	H	0.085
9	H	0.088
10	H	0.088
11	H	0.072
12	H	0.072
13	H	0.071
14	H	0.071
15	H	0.086
16	H	0.086
17	H	0.089
18	H	0.094
19	H	0.089
20	H	0.094

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

	x	y	z	Total
	0.040	0.002	0.000	0.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.625	0.154	0.000
y	0.154	-41.556	0.000
z	0.000	0.000	-42.027

Traceless
	x	y	z
x	0.167	0.154	0.000
y	0.154	0.269	0.000
z	0.000	0.000	-0.437

Polar
3z²-r²	-0.873
x²-y²	-0.068
xy	0.154
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	243.499
(<r²>)^1/2	15.604

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

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

States and conformations

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