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	-236.903957
Energy at 298.15K	-236.918790
HF Energy	-236.903957
Nuclear repulsion energy	253.277095

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'	3034	3010	97.39
2	A'	3024	2999	100.56
3	A'	3023	2998	13.84
4	A'	2971	2947	62.41
5	A'	2966	2942	15.53
6	A'	2962	2938	19.77
7	A'	2939	2915	70.56
8	A'	2901	2877	14.56
9	A'	1509	1497	4.34
10	A'	1502	1489	5.23
11	A'	1489	1477	8.41
12	A'	1480	1468	0.55
13	A'	1406	1394	1.35
14	A'	1398	1387	3.12
15	A'	1358	1347	1.80
16	A'	1350	1339	1.17
17	A'	1286	1275	1.57
18	A'	1179	1169	0.07
19	A'	1145	1136	0.79
20	A'	1027	1019	0.02
21	A'	953	945	0.96
22	A'	943	936	3.04
23	A'	806	799	1.46
24	A'	747	741	3.12
25	A'	429	426	0.20
26	A'	376	373	0.13
27	A'	219	217	0.02
28	A'	201	200	0.01
29	A'	79	78	0.00
30	A"	3040	3016	23.20
31	A"	3029	3004	25.39
32	A"	3022	2998	22.62
33	A"	2965	2941	35.02
34	A"	2960	2936	10.96
35	A"	2931	2907	0.32
36	A"	1500	1488	3.72
37	A"	1494	1482	0.17
38	A"	1493	1481	0.62
39	A"	1471	1459	0.00
40	A"	1399	1388	0.48
41	A"	1359	1348	1.63
42	A"	1295	1284	3.48
43	A"	1261	1250	5.03
44	A"	1150	1141	7.08
45	A"	1038	1030	1.56
46	A"	1004	996	0.17
47	A"	973	965	6.12
48	A"	855	848	0.05
49	A"	759	753	0.19
50	A"	442	438	0.18
51	A"	306	303	0.03
52	A"	265	263	0.01
53	A"	215	213	0.07
54	A"	82	82	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40505.1 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 40177.0 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 BLYP/6-31G*

A	B	C
0.21266	0.06014	0.05179

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	-0.087	-0.186	0.000
C2	1.313	-0.849	0.000
H3	-0.846	-0.995	0.000
C4	-0.326	0.672	1.276
C5	-0.326	0.672	-1.276
C6	-0.326	-0.107	2.612
C7	-0.326	-0.107	-2.612
H8	2.109	-0.083	0.000
H9	1.464	-1.487	0.886
H10	1.464	-1.487	-0.886
H11	0.438	1.472	1.319
H12	0.438	1.472	-1.319
H13	-1.299	1.188	1.172
H14	-1.299	1.188	-1.172
H15	-0.596	0.554	3.453
H16	-0.596	0.554	-3.453
H17	-1.059	-0.933	2.592
H18	0.660	-0.542	2.842
H19	-1.059	-0.933	-2.592
H20	0.660	-0.542	-2.842

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		1.5497	1.1091	1.5565	1.5565	2.6241	2.6241	2.1989	2.2099	2.2099	2.1828	2.1828	2.1749	2.1749	3.5674	3.5674	2.8672	2.9600	2.8672	2.9600
C2	1.5497		2.1640	2.5755	2.5755	3.1720	3.1720	1.1052	1.1018	1.1018	2.8099	2.8099	3.5141	3.5141	4.1874	4.1874	3.5148	2.9323	3.5148	2.9323
H3	1.1091	2.1640		2.1630	2.1630	2.8073	2.8073	3.0927	2.5223	2.5223	3.0779	3.0779	2.5189	2.5189	3.7925	3.7925	2.6016	3.2479	2.6016	3.2479
C4	1.5565	2.5755	2.1630		2.5527	1.5465	3.9658	2.8516	2.8319	3.5416	1.1069	2.8213	1.1058	2.6848	2.1960	4.7380	2.2009	2.2133	4.2518	4.4054
C5	1.5565	2.5755	2.1630	2.5527		3.9658	1.5465	2.8516	3.5416	2.8319	2.8213	1.1069	2.6848	1.1058	4.7380	2.1960	4.2518	4.4054	2.2009	2.2133
C6	2.6241	3.1720	2.8073	1.5465	3.9658		5.2241	3.5715	2.8439	4.1647	2.1793	4.3049	2.1671	4.1165	1.1030	6.1065	1.1040	1.1020	5.3199	5.5595
C7	2.6241	3.1720	2.8073	3.9658	1.5465	5.2241		3.5715	4.1647	2.8439	4.3049	2.1793	4.1165	2.1671	6.1065	1.1030	5.3199	5.5595	1.1040	1.1020
H8	2.1989	1.1052	3.0927	2.8516	2.8516	3.5715	3.5715		1.7812	1.7812	2.6366	2.6366	3.8217	3.8217	4.4320	4.4320	4.1809	3.2232	4.1809	3.2232
H9	2.2099	1.1018	2.5223	2.8319	3.5416	2.8439	4.1647	1.7812		1.7719	3.1616	3.8302	3.8562	4.3618	3.8724	5.2183	3.0958	2.3163	4.3324	3.9289
H10	2.2099	1.1018	2.5223	3.5416	2.8319	4.1647	2.8439	1.7812	1.7719		3.8302	3.1616	4.3618	3.8562	5.2183	3.8724	4.3324	3.9289	3.0958	2.3163
H11	2.1828	2.8099	3.0779	1.1069	2.8213	2.1793	4.3049	2.6366	3.1616	3.8302		2.6383	1.7660	3.0504	2.5419	4.9678	3.1054	2.5348	4.8292	4.6283
H12	2.1828	2.8099	3.0779	2.8213	1.1069	4.3049	2.1793	2.6366	3.8302	3.1616	2.6383		3.0504	1.7660	4.9678	2.5419	4.8292	4.6283	3.1054	2.5348
H13	2.1749	3.5141	2.5189	1.1058	2.6848	2.1671	4.1165	3.8217	3.8562	4.3618	1.7660	3.0504		2.3448	2.4688	4.7208	2.5632	3.1012	4.3273	4.7901
H14	2.1749	3.5141	2.5189	2.6848	1.1058	4.1165	2.1671	3.8217	4.3618	3.8562	3.0504	1.7660	2.3448		4.7208	2.4688	4.3273	4.7901	2.5632	3.1012
H15	3.5674	4.1874	3.7925	2.1960	4.7380	1.1030	6.1065	4.4320	3.8724	5.2183	2.5419	4.9678	2.4688	4.7208		6.9051	1.7795	1.7752	6.2420	6.5115
H16	3.5674	4.1874	3.7925	4.7380	2.1960	6.1065	1.1030	4.4320	5.2183	3.8724	4.9678	2.5419	4.7208	2.4688	6.9051		6.2420	6.5115	1.7795	1.7752
H17	2.8672	3.5148	2.6016	2.2009	4.2518	1.1040	5.3199	4.1809	3.0958	4.3324	3.1054	4.8292	2.5632	4.3273	1.7795	6.2420		1.7804	5.1841	5.7128
H18	2.9600	2.9323	3.2479	2.2133	4.4054	1.1020	5.5595	3.2232	2.3163	3.9289	2.5348	4.6283	3.1012	4.7901	1.7752	6.5115	1.7804		5.7128	5.6839
H19	2.8672	3.5148	2.6016	4.2518	2.2009	5.3199	1.1040	4.1809	4.3324	3.0958	4.8292	3.1054	4.3273	2.5632	6.2420	1.7795	5.1841	5.7128		1.7804
H20	2.9600	2.9323	3.2479	4.4054	2.2133	5.5595	1.1020	3.2232	3.9289	2.3163	4.6283	2.5348	4.7901	3.1012	6.5115	1.7752	5.7128	5.6839	1.7804

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	110.729	C1	C2	H9	111.797
C1	C2	H10	111.797	C1	C4	C6	115.485
C1	C4	H11	108.905	C1	C4	H13	108.370
C1	C5	C7	115.485	C1	C5	H12	108.905
C1	C5	H14	108.370	C2	C1	H3	107.809
C2	C1	C4	112.019	C2	C1	C5	112.019
H3	C1	C4	107.284	H3	C1	C5	107.284
C4	C1	C5	110.168	C4	C6	H15	110.841
C4	C6	H17	111.174	C4	C6	H18	112.283
C5	C7	H16	110.841	C5	C7	H19	111.174
C5	C7	H20	112.283	C6	C4	H11	109.313
C6	C4	H13	108.438	C7	C5	H12	109.313
C7	C5	H14	108.438	H8	C2	H9	107.624
H8	C2	H10	107.624	H9	C2	H10	107.048
H11	C4	H13	105.901	H12	C5	H14	105.901
H15	C6	H17	107.465	H15	C6	H18	107.232
H16	C7	H19	107.465	H16	C7	H20	107.232
H17	C6	H18	107.621	H19	C7	H20	107.621

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.019
2	C	-0.419
3	H	0.094
4	C	-0.212
5	C	-0.212
6	C	-0.411
7	C	-0.411
8	H	0.123
9	H	0.129
10	H	0.129
11	H	0.110
12	H	0.110
13	H	0.110
14	H	0.110
15	H	0.126
16	H	0.126
17	H	0.126
18	H	0.132
19	H	0.126
20	H	0.132

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

	x	y	z	Total
	-0.045	0.019	0.000	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.483	0.154	0.000
y	0.154	-41.676	0.000
z	0.000	0.000	-42.121

Traceless
	x	y	z
x	0.415	0.154	0.000
y	0.154	0.126	0.000
z	0.000	0.000	-0.541

Polar
3z²-r²	-1.082
x²-y²	0.193
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	9.219	-0.310	0.000
y	-0.310	9.104	0.000
z	0.000	0.000	11.391

<r²> (average value of r²) Å²

<r²>	243.789
(<r²>)^1/2	15.614

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-)