CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-232.625458
Energy at 298.15K	-232.640674
Nuclear repulsion energy	252.491313

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3069	2.30
2	A	3752	3064	5.40
3	A	3751	3063	3.29
4	A	3751	3062	3.64
5	A	3751	3062	1.79
6	A	3749	3061	0.08
7	A	3728	3044	5.03
8	A	3715	3033	1.05
9	A	3638	2971	5.24
10	A	3611	2948	5.55
11	A	3602	2941	3.06
12	A	3570	2915	2.17
13	A	3567	2913	2.70
14	A	3566	2912	2.63
15	A	1851	1512	0.41
16	A	1847	1508	2.40
17	A	1845	1506	0.69
18	A	1841	1503	0.24
19	A	1839	1501	1.81
20	A	1838	1501	0.63
21	A	1836	1499	0.34
22	A	1824	1490	0.26
23	A	1751	1430	0.03
24	A	1749	1428	0.29
25	A	1743	1424	0.23
26	A	1726	1409	2.64
27	A	1658	1354	5.56
28	A	1642	1341	3.41
29	A	1571	1283	0.18
30	A	1554	1269	17.83
31	A	1513	1236	2.23
32	A	1436	1173	1.38
33	A	1418	1158	3.85
34	A	1386	1132	2.50
35	A	1292	1055	0.05
36	A	1253	1023	0.05
37	A	1221	997	0.09
38	A	1160	948	1.24
39	A	1154	943	1.01
40	A	1113	909	0.94
41	A	1075	877	0.65
42	A	1030	841	0.72
43	A	966	788	0.40
44	A	866	707	2.98
45	A	503	411	0.07
46	A	501	409	0.26
47	A	421	344	0.11
48	A	356	291	0.01
49	A	264	216	0.00
50	A	252	206	0.00
51	A	235	192	0.00
52	A	203	166	0.05
53	A	113	92	0.00
54	A	76	62	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49715.5 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 40592.7 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 HF/STO-3G

A	B	C
0.21877	0.05623	0.04839

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.853	-0.215	0.148
H2	3.672	0.401	-0.212
H3	2.908	-0.254	1.232
H4	2.991	-1.221	-0.235
C5	-1.458	1.385	0.199
H6	-0.751	2.141	-0.127
H7	-2.442	1.669	-0.163
H8	-1.483	1.386	1.284
C9	1.499	0.363	-0.310
H10	1.408	1.382	0.058
H11	1.479	0.411	-1.398
C12	0.308	-0.486	0.187
H13	0.296	-0.488	1.275
C14	-1.074	-0.012	-0.338
H15	-1.020	0.046	-1.426
C16	-2.164	-1.045	0.029
H17	-1.924	-2.020	-0.383
H18	-2.252	-1.144	1.107
H19	-3.129	-0.738	-0.363
H20	0.461	-1.516	-0.131

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		1.0860	1.0860	1.0860	4.5992	4.3142	5.6290	4.7601	1.5415	2.1558	2.1603	2.5599	2.8078	3.9618	4.1886	5.0872	5.1345	5.2770	6.0271	2.7373
H2	1.0860		1.7597	1.7599	5.2405	4.7539	6.2449	5.4580	2.1756	2.4830	2.4935	3.5023	3.7947	4.7656	4.8598	6.0181	6.1002	6.2630	6.8982	3.7408
H3	1.0860	1.7597		1.7591	4.7767	4.5786	5.8536	4.6875	2.1775	2.5105	3.0651	2.8114	2.6222	4.2864	4.7517	5.2725	5.3920	5.2375	6.2630	3.0719
H4	1.0860	1.7599	1.7591		5.1755	5.0321	6.1552	5.3972	2.1780	3.0617	2.5107	2.8141	3.1752	4.2423	4.3722	5.1656	4.9821	5.4131	6.1412	2.5495
C5	4.5992	5.2405	4.7767	5.1755		1.0848	1.0858	1.0860	3.1705	2.8694	3.4822	2.5738	2.7839	1.5459	2.1507	2.5365	3.4862	2.8019	2.7600	3.4944
H6	4.3142	4.7539	4.5786	5.0321	1.0848		1.7559	1.7599	2.8734	2.2954	3.0952	2.8498	3.1582	2.1872	2.4795	3.4886	4.3307	3.8160	3.7418	3.8522
H7	5.6290	6.2449	5.8536	6.1552	1.0858	1.7559		1.7590	4.1549	3.8667	4.2992	3.5119	3.7715	2.1753	2.5007	2.7353	3.7325	3.0923	2.5120	4.3100
H8	4.7601	5.4580	4.6875	5.3972	1.0860	1.7599	1.7590		3.5333	3.1401	4.1132	2.8139	2.5845	2.1805	3.0586	2.8191	3.8177	2.6494	3.1520	3.7688
C9	1.5415	2.1756	2.1775	2.1780	3.1705	2.8734	4.1549	3.5333		1.0873	1.0885	1.5455	2.1648	2.6003	2.7735	3.9397	4.1721	4.2840	4.7583	2.1544
H10	2.1558	2.4830	2.5105	3.0617	2.8694	2.2954	3.8667	3.1401	1.0873		1.7517	2.1719	2.4928	2.8736	3.1434	4.3186	4.7823	4.5686	5.0257	3.0545
H11	2.1603	2.4935	3.0651	2.5107	3.4822	3.0952	4.2992	4.1132	1.0885	1.7517		2.1648	3.0579	2.7957	2.5254	4.1747	4.3033	4.7549	4.8607	2.5202
C12	2.5599	3.5023	2.8114	2.8141	2.5738	2.8498	3.5119	2.8139	1.5455	2.1719	2.1648		1.0885	1.5522	2.1561	2.5396	2.7675	2.7986	3.4902	1.0883
H13	2.8078	3.7947	2.6222	3.1752	2.7839	3.1582	3.7715	2.5845	2.1648	2.4928	3.0579	1.0885		2.1697	3.0523	2.8141	3.1666	2.6368	3.8058	1.7497
C14	3.9618	4.7656	4.2864	4.2423	1.5459	2.1872	2.1753	2.1805	2.6003	2.8736	2.7957	1.5522	2.1697		1.0907	1.5464	2.1812	2.1812	2.1804	2.1585
H15	4.1886	4.8598	4.7517	4.3722	2.1507	2.4795	2.5007	3.0586	2.7735	3.1434	2.5254	2.1561	3.0523	1.0907		2.1489	2.4851	3.0578	2.4889	2.5119
C16	5.0872	6.0181	5.2725	5.1656	2.5365	3.4886	2.7353	2.8191	3.9397	4.3186	4.1747	2.5396	2.8141	1.5464	2.1489		1.0858	1.0860	1.0858	2.6722
H17	5.1345	6.1002	5.3920	4.9821	3.4862	4.3307	3.7325	3.8177	4.1721	4.7823	4.3033	2.7675	3.1666	2.1812	2.4851	1.0858		1.7597	1.7598	2.4508
H18	5.2770	6.2630	5.2375	5.4131	2.8019	3.8160	3.0923	2.6494	4.2840	4.5686	4.7549	2.7986	2.6368	2.1812	3.0578	1.0860	1.7597		1.7594	3.0055
H19	6.0271	6.8982	6.2630	6.1412	2.7600	3.7418	2.5120	3.1520	4.7583	5.0257	4.8607	3.4902	3.8058	2.1804	2.4889	1.0858	1.7598	1.7594		3.6810
H20	2.7373	3.7408	3.0719	2.5495	3.4944	3.8522	4.3100	3.7688	2.1544	3.0545	2.5202	1.0883	1.7497	2.1585	2.5119	2.6722	2.4508	3.0055	3.6810

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	108.951	C1	C9	H11	109.234
C1	C9	C12	112.041	H2	C1	H3	108.224
H2	C1	H4	108.240	H2	C1	C9	110.589
H3	C1	H4	108.171	H3	C1	C9	110.736
H4	C1	C9	110.784	C5	C14	C12	112.352
C5	C14	H15	108.074	C5	C14	C16	110.221
H6	C5	H7	107.992	H6	C5	H8	108.333
H6	C5	C14	111.282	H7	C5	H8	108.176
H7	C5	C14	110.273	H8	C5	C14	110.681
C9	C12	H13	109.318	C9	C12	C14	114.158
C9	C12	H20	108.518	H10	C9	H11	107.235
H10	C9	C12	109.940	H11	C9	C12	109.317
C12	C14	H15	108.060	C12	C14	C16	110.087
H13	C12	C14	109.235	H13	C12	H20	106.989
C14	C12	H20	108.376	C14	C16	H17	110.705
C14	C16	H18	110.694	C14	C16	H19	110.638
H15	C14	C16	107.901	H17	C16	H18	108.237
H17	C16	H19	108.259	H18	C16	H19	108.213

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.178
2	H	0.057
3	H	0.056
4	H	0.056
5	C	-0.181
6	H	0.057
7	H	0.056
8	H	0.055
9	C	-0.096
10	H	0.052
11	H	0.050
12	C	-0.100
13	H	0.048
14	C	-0.016
15	H	0.047
16	C	-0.180
17	H	0.056
18	H	0.055
19	H	0.056
20	H	0.049

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

	x	y	z	Total
	0.003	0.006	-0.029	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.026	0.000	0.004
y	0.000	-39.630	0.094
z	0.004	0.094	-39.095

Traceless
	x	y	z
x	-0.663	0.000	0.004
y	0.000	-0.070	0.094
z	0.004	0.094	0.733

Polar
3z²-r²	1.467
x²-y²	-0.396
xy	0.000
xz	0.004
yz	0.094

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

	x	y	z
x	5.360	0.020	0.002
y	0.020	4.665	0.017
z	0.002	0.017	4.432

<r²> (average value of r²) Å²

<r²>	253.511
(<r²>)^1/2	15.922

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

using model chemistry: HF/STO-3G

States and conformations

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

using model chemistry: HF/STO-3G

States and conformations

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