CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-237.044373
Energy at 298.15K	-237.059344
Nuclear repulsion energy	254.131304

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3009	137.57
2	A'	3120	2999	150.70
3	A'	3116	2995	5.45
4	A'	3072	2953	60.26
5	A'	3035	2918	4.32
6	A'	3031	2914	33.12
7	A'	3022	2905	101.05
8	A'	3002	2886	10.01
9	A'	1543	1483	7.41
10	A'	1531	1471	25.98
11	A'	1519	1460	19.44
12	A'	1514	1456	1.69
13	A'	1438	1382	10.10
14	A'	1430	1375	12.34
15	A'	1389	1335	0.33
16	A'	1374	1320	0.51
17	A'	1310	1259	0.37
18	A'	1212	1165	0.03
19	A'	1189	1143	1.25
20	A'	1081	1039	0.24
21	A'	984	946	4.83
22	A'	976	938	6.40
23	A'	830	798	4.20
24	A'	773	743	7.38
25	A'	436	419	0.44
26	A'	384	369	0.14
27	A'	233	224	0.04
28	A'	200	192	0.03
29	A'	80	77	0.01
30	A"	3135	3013	19.90
31	A"	3124	3003	28.97
32	A"	3116	2996	40.45
33	A"	3060	2942	0.08
34	A"	3033	2916	55.43
35	A"	3014	2897	2.15
36	A"	1532	1473	9.74
37	A"	1523	1464	1.10
38	A"	1520	1461	2.09
39	A"	1506	1447	0.01
40	A"	1436	1381	16.55
41	A"	1386	1332	0.01
42	A"	1319	1268	0.00
43	A"	1285	1236	0.60
44	A"	1189	1143	5.42
45	A"	1075	1033	6.62
46	A"	1043	1002	0.00
47	A"	1008	969	14.76
48	A"	893	858	0.00
49	A"	783	753	0.41
50	A"	454	437	0.47
51	A"	321	308	0.03
52	A"	262	252	0.08
53	A"	196	188	0.00
54	A"	74	71	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41619.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 40008.5 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/SDD

A	B	C
0.21492	0.06055	0.05215

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.206	0.000
C2	-1.547	0.167	0.000
H3	0.317	1.264	0.000
C4	0.592	-0.461	1.272
C5	0.592	-0.461	-1.272
C6	0.240	0.249	2.597
C7	0.240	0.249	-2.597
H8	-1.906	-0.873	0.000
H9	-1.963	0.667	0.883
H10	-1.963	0.667	-0.883
H11	0.253	-1.509	1.316
H12	0.253	-1.509	-1.316
H13	1.688	-0.494	1.170
H14	1.688	-0.494	-1.170
H15	0.758	-0.223	3.443
H16	0.758	-0.223	-3.443
H17	0.542	1.306	2.568
H18	-0.836	0.213	2.808
H19	0.542	1.306	-2.568
H20	-0.836	0.213	-2.808

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		1.5470	1.1044	1.5527	1.5527	2.6086	2.6086	2.1896	2.2013	2.2013	2.1760	2.1760	2.1691	2.1691	3.5515	3.5515	2.8458	2.9301	2.8458	2.9301
C2	1.5470		2.1622	2.5657	2.5657	3.1536	3.1536	1.1003	1.0969	1.0969	2.7893	2.7893	3.5021	3.5021	4.1615	4.1615	3.5002	2.8973	3.5002	2.8973
H3	1.1044	2.1622		2.1600	2.1600	2.7894	2.7894	3.0829	2.5169	2.5169	3.0695	3.0695	2.5167	2.5167	3.7761	3.7761	2.5783	3.2125	2.5783	3.2125
C4	1.5527	2.5657	2.1600		2.5432	1.5440	3.9489	2.8324	2.8191	3.5271	1.1022	2.8120	1.1013	2.6763	2.1907	4.7235	2.1917	2.2027	4.2268	4.3745
C5	1.5527	2.5657	2.1600	2.5432		3.9489	1.5440	2.8324	3.5271	2.8191	2.8120	1.1022	2.6763	1.1013	4.7235	2.1907	4.2268	4.3745	2.1917	2.2027
C6	2.6086	3.1536	2.7894	1.5440	3.9489		5.1944	3.5508	2.8226	4.1404	2.1752	4.2896	2.1641	4.1030	1.0983	6.0807	1.0993	1.0971	5.2809	5.5117
C7	2.6086	3.1536	2.7894	3.9489	1.5440	5.1944		3.5508	4.1404	2.8226	4.2896	2.1752	4.1030	2.1641	6.0807	1.0983	5.2809	5.5117	1.0993	1.0971
H8	2.1896	1.1003	3.0829	2.8324	2.8324	3.5508	3.5508		1.7760	1.7760	2.6070	2.6070	3.7978	3.7978	4.4014	4.4014	4.1629	3.1954	4.1629	3.1954
H9	2.2013	1.0969	2.5169	2.8191	3.5271	2.8226	4.1404	1.7760		1.7665	3.1357	3.8054	3.8412	4.3460	3.8404	5.1878	3.0854	2.2767	4.3119	3.8866
H10	2.2013	1.0969	2.5169	3.5271	2.8191	4.1404	2.8226	1.7760	1.7665		3.8054	3.1357	4.3460	3.8412	5.1878	3.8404	4.3119	3.8866	3.0854	2.2767
H11	2.1760	2.7893	3.0695	1.1022	2.8120	2.1752	4.2896	2.6070	3.1357	3.8054		2.6315	1.7634	3.0440	2.5363	4.9552	3.0940	2.5254	4.8051	4.5998
H12	2.1760	2.7893	3.0695	2.8120	1.1022	4.2896	2.1752	2.6070	3.8054	3.1357	2.6315		3.0440	1.7634	4.9552	2.5363	4.8051	4.5998	3.0940	2.5254
H13	2.1691	3.5021	2.5167	1.1013	2.6763	2.1641	4.1030	3.7978	3.8412	4.3460	1.7634	3.0440		2.3394	2.4708	4.7131	2.5506	3.0904	4.3036	4.7635
H14	2.1691	3.5021	2.5167	2.6763	1.1013	4.1030	2.1641	3.7978	4.3460	3.8412	3.0440	1.7634	2.3394		4.7131	2.4708	4.3036	4.7635	2.5506	3.0904
H15	3.5515	4.1615	3.7761	2.1907	4.7235	1.0983	6.0807	4.4014	3.8404	5.1878	2.5363	4.9552	2.4708	4.7131		6.8860	1.7747	1.7700	6.2062	6.4661
H16	3.5515	4.1615	3.7761	4.7235	2.1907	6.0807	1.0983	4.4014	5.1878	3.8404	4.9552	2.5363	4.7131	2.4708	6.8860		6.2062	6.4661	1.7747	1.7700
H17	2.8458	3.5002	2.5783	2.1917	4.2268	1.0993	5.2809	4.1629	3.0854	4.3119	3.0940	4.8051	2.5506	4.3036	1.7747	6.2062		1.7745	5.1362	5.6567
H18	2.9301	2.8973	3.2125	2.2027	4.3745	1.0971	5.5117	3.1954	2.2767	3.8866	2.5254	4.5998	3.0904	4.7635	1.7700	6.4661	1.7745		5.6567	5.6168
H19	2.8458	3.5002	2.5783	4.2268	2.1917	5.2809	1.0993	4.1629	4.3119	3.0854	4.8051	3.0940	4.3036	2.5506	6.2062	1.7747	5.1362	5.6567		1.7745
H20	2.9301	2.8973	3.2125	4.3745	2.2027	5.5117	1.0971	3.1954	3.8866	2.2767	4.5998	2.5254	4.7635	3.0904	6.4661	1.7700	5.6567	5.6168	1.7745

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	110.468	C1	C2	H9	111.604
C1	C2	H10	111.604	C1	C4	C6	114.784
C1	C4	H11	108.907	C1	C4	H13	108.429
C1	C5	C7	114.784	C1	C5	H12	108.907
C1	C5	H14	108.429	C2	C1	H3	108.107
C2	C1	C4	111.728	C2	C1	C5	111.728
H3	C1	C4	107.563	H3	C1	C5	107.563
C4	C1	C5	109.957	C4	C6	H15	110.881
C4	C6	H17	110.902	C4	C6	H18	111.915
C5	C7	H16	110.881	C5	C7	H19	110.902
C5	C7	H20	111.915	C6	C4	H11	109.439
C6	C4	H13	108.630	C7	C5	H12	109.439
C7	C5	H14	108.630	H8	C2	H9	107.860
H8	C2	H10	107.860	H9	C2	H10	107.267
H11	C4	H13	106.313	H12	C5	H14	106.313
H15	C6	H17	107.713	H15	C6	H18	107.458
H16	C7	H19	107.713	H16	C7	H20	107.458
H17	C6	H18	107.789	H19	C7	H20	107.789

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	-0.703
3	H	0.147
4	C	-0.322
5	C	-0.322
6	C	-0.666
7	C	-0.666
8	H	0.186
9	H	0.203
10	H	0.203
11	H	0.170
12	H	0.170
13	H	0.172
14	H	0.172
15	H	0.197
16	H	0.197
17	H	0.192
18	H	0.201
19	H	0.192
20	H	0.201

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

	x	y	z	Total
	0.118	-0.020	0.000	0.120
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.116	0.276	0.000
y	0.276	-40.837	0.000
z	0.000	0.000	-41.900

Traceless
	x	y	z
x	0.252	0.276	0.000
y	0.276	0.670	0.000
z	0.000	0.000	-0.923

Polar
3z²-r²	-1.845
x²-y²	-0.279
xy	0.276
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	-0.160	0.000
y	-0.160	8.470	0.000
z	0.000	0.000	10.799

<r²> (average value of r²) Å²

<r²>	241.802
(<r²>)^1/2	15.550

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

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