CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-234.277650
Energy at 298.15K	-234.292324
Nuclear repulsion energy	249.814947

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	3483	3109	3.15
2	A	3480	3105	5.87
3	A	3478	3104	4.25
4	A	3478	3103	2.39
5	A	3478	3103	4.19
6	A	3476	3102	0.36
7	A	3449	3078	6.07
8	A	3433	3064	0.60
9	A	3360	2998	5.51
10	A	3341	2981	8.25
11	A	3329	2971	1.25
12	A	3311	2954	2.87
13	A	3309	2953	3.49
14	A	3307	2952	3.52
15	A	1701	1518	2.90
16	A	1697	1514	2.76
17	A	1695	1513	3.57
18	A	1691	1509	3.90
19	A	1690	1509	0.90
20	A	1687	1506	0.15
21	A	1684	1503	0.41
22	A	1668	1489	0.18
23	A	1585	1414	0.75
24	A	1581	1410	0.40
25	A	1570	1401	0.98
26	A	1546	1380	1.38
27	A	1501	1339	5.53
28	A	1487	1327	1.13
29	A	1435	1281	0.10
30	A	1414	1262	9.55
31	A	1382	1233	2.20
32	A	1310	1169	2.66
33	A	1292	1153	5.80
34	A	1261	1125	3.69
35	A	1174	1048	0.37
36	A	1136	1013	0.14
37	A	1117	997	0.38
38	A	1055	941	1.27
39	A	1046	933	2.76
40	A	1018	908	2.63
41	A	977	872	1.00
42	A	943	841	1.47
43	A	879	784	0.77
44	A	798	712	5.81
45	A	459	410	0.53
46	A	456	407	0.19
47	A	385	344	0.16
48	A	324	289	0.06
49	A	244	217	0.00
50	A	235	209	0.01
51	A	216	192	0.01
52	A	185	165	0.10
53	A	108	96	0.00
54	A	77	69	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45708.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 40789.9 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
0.21413	0.05515	0.04751

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.879	-0.211	0.158
H2	3.710	0.406	-0.218
H3	2.927	-0.222	1.257
H4	3.024	-1.242	-0.202
C5	-1.463	1.402	0.203
H6	-0.729	2.158	-0.112
H7	-2.452	1.705	-0.175
H8	-1.502	1.394	1.304
C9	1.513	0.355	-0.327
H10	1.410	1.396	0.021
H11	1.497	0.375	-1.431
C12	0.310	-0.496	0.188
H13	0.302	-0.487	1.292
C14	-1.085	-0.011	-0.342
H15	-1.030	0.048	-1.446
C16	-2.191	-1.049	0.031
H17	-1.949	-2.039	-0.385
H18	-2.279	-1.145	1.124
H19	-3.167	-0.734	-0.368
H20	0.459	-1.544	-0.128

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.1009	1.1008	1.1009	4.6323	4.3250	5.6742	4.8046	1.5563	2.1823	2.1856	2.5848	2.8294	4.0002	4.2328	5.1404	5.1914	5.3304	6.0917	2.7776
H2	1.1009		1.7844	1.7844	5.2846	4.7733	6.2967	5.5185	2.1999	2.5155	2.5230	3.5404	3.8331	4.8141	4.9087	6.0824	6.1670	6.3303	6.9724	3.7917
H3	1.1008	1.7844		1.7834	4.7980	4.5726	5.8900	4.7149	2.2010	2.5398	3.1030	2.8403	2.6390	4.3241	4.7997	5.3277	5.4573	5.2892	6.3283	3.1241
H4	1.1009	1.7844	1.7834		5.2232	5.0643	6.2175	5.4493	2.2013	3.1004	2.5399	2.8410	3.1955	4.2909	4.4316	5.2234	5.0400	5.4670	6.2140	2.5839
C5	4.6323	5.2846	4.7980	5.2232		1.0999	1.1008	1.1008	3.1992	2.8787	3.5344	2.5973	2.8051	1.5611	2.1770	2.5625	3.5248	2.8286	2.7915	3.5323
H6	4.3250	4.7733	4.5726	5.0643	1.0999		1.7821	1.7848	2.8852	2.2744	3.1429	2.8659	3.1674	2.2100	2.5136	3.5273	4.3794	3.8524	3.7911	3.8873
H7	5.6742	6.2967	5.8900	6.2175	1.1008	1.7821		1.7841	4.1908	3.8786	4.3524	3.5498	3.8127	2.2000	2.5260	2.7736	3.7833	3.1365	2.5488	4.3613
H8	4.8046	5.5185	4.7149	5.4493	1.1008	1.7848	1.7841		3.5819	3.1819	4.1851	2.8460	2.6063	2.2035	3.0971	2.8394	3.8520	2.6614	3.1772	3.8107
C9	1.5563	2.1999	2.2010	2.2013	3.1992	2.8852	4.1908	3.5819		1.1031	1.1041	1.5609	2.1907	2.6235	2.7946	3.9773	4.2100	4.3286	4.8055	2.1806
H10	2.1823	2.5155	2.5398	3.1004	2.8787	2.2744	3.8786	3.1819	1.1031		1.7776	2.1951	2.5284	2.8872	3.1495	4.3527	4.8222	4.6136	5.0636	3.0935
H11	2.1856	2.5230	3.1030	2.5399	3.5344	3.1429	4.3524	4.1851	1.1041	1.7776		2.1886	3.0967	2.8292	2.5483	4.2155	4.3364	4.8065	4.9114	2.5411
C12	2.5848	3.5404	2.8403	2.8410	2.5973	2.8659	3.5498	2.8460	1.5609	2.1951	2.1886		1.1041	1.5689	2.1819	2.5664	2.7957	2.8288	3.5297	1.1042
H13	2.8294	3.8331	2.6390	3.1955	2.8051	3.1674	3.8127	2.6063	2.1907	2.5284	3.0967	1.1041		2.1952	3.0912	2.8496	3.2077	2.6687	3.8538	1.7767
C14	4.0002	4.8141	4.3241	4.2909	1.5611	2.2100	2.2000	2.2035	2.6235	2.8872	2.8292	1.5689	2.1952		1.1069	1.5619	2.2051	2.2047	2.2046	2.1852
H15	4.2328	4.9087	4.7997	4.4316	2.1770	2.5136	2.5260	3.0971	2.7946	3.1495	2.5483	2.1819	3.0912	1.1069		2.1756	2.5158	3.0966	2.5186	2.5466
C16	5.1404	6.0824	5.3277	5.2234	2.5625	3.5273	2.7736	2.8394	3.9773	4.3527	4.2155	2.5664	2.8496	1.5619	2.1756		1.1008	1.1009	1.1008	2.6999
H17	5.1914	6.1670	5.4573	5.0400	3.5248	4.3794	3.7833	3.8520	4.2100	4.8222	4.3364	2.7957	3.2077	2.2051	2.5158	1.1008		1.7846	1.7854	2.4720
H18	5.3304	6.3303	5.2892	5.4670	2.8286	3.8524	3.1365	2.6614	4.3286	4.6136	4.8065	2.8288	2.6687	2.2047	3.0966	1.1009	1.7846		1.7843	3.0366
H19	6.0917	6.9724	6.3283	6.2140	2.7915	3.7911	2.5488	3.1772	4.8055	5.0636	4.9114	3.5297	3.8538	2.2046	2.5186	1.1008	1.7854	1.7843		3.7230
H20	2.7776	3.7917	3.1241	2.5839	3.5323	3.8873	4.3613	3.8107	2.1806	3.0935	2.5411	1.1042	1.7767	2.1852	2.5466	2.6999	2.4720	3.0366	3.7230

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.099	C1	C9	H11	109.298
C1	C9	C12	112.036	H2	C1	H3	108.280
H2	C1	H4	108.280	H2	C1	C9	110.600
H3	C1	H4	108.191	H3	C1	C9	110.686
H4	C1	C9	110.713	C5	C14	C12	112.157
C5	C14	H15	108.155	C5	C14	C16	110.274
H6	C5	H7	108.148	H6	C5	H8	108.389
H6	C5	C14	111.118	H7	C5	H8	108.260
H7	C5	C14	110.283	H8	C5	C14	110.552
C9	C12	H13	109.377	C9	C12	C14	113.906
C9	C12	H20	108.601	H10	C9	H11	107.292
H10	C9	C12	109.778	H11	C9	C12	109.220
C12	C14	H15	108.011	C12	C14	C16	110.110
H13	C12	C14	109.179	H13	C12	H20	107.139
C14	C12	H20	108.417	C14	C16	H17	110.623
C14	C16	H18	110.588	C14	C16	H19	110.580
H15	C14	C16	107.998	H17	C16	H18	108.309
H17	C16	H19	108.377	H18	C16	H19	108.280

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.218
2	H	0.071
3	H	0.070
4	H	0.070
5	C	-0.219
6	H	0.071
7	H	0.070
8	H	0.069
9	C	-0.129
10	H	0.067
11	H	0.066
12	C	-0.130
13	H	0.064
14	C	-0.042
15	H	0.064
16	C	-0.218
17	H	0.070
18	H	0.069
19	H	0.070
20	H	0.065

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

	x	y	z	Total
	0.001	-0.001	-0.024	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.098	-0.006	0.002
y	-0.006	-38.800	0.078
z	0.002	0.078	-38.362

Traceless
	x	y	z
x	-0.517	-0.006	0.002
y	-0.006	-0.070	0.078
z	0.002	0.078	0.587

Polar
3z²-r²	1.174
x²-y²	-0.297
xy	-0.006
xz	0.002
yz	0.078

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

	x	y	z
x	5.670	0.022	0.003
y	0.022	4.829	0.013
z	0.003	0.013	4.527

<r²> (average value of r²) Å²

<r²>	257.465
(<r²>)^1/2	16.046

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

using model chemistry: B3LYP/STO-3G

States and conformations

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All results from a given calculation for C6H14 (Pentane, 2-methyl-)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)