CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-235.398346
Energy at 298.15K	-235.413816
Nuclear repulsion energy	253.793388

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	2935	57.54
2	A	3229	2924	103.98
3	A	3227	2922	127.61
4	A	3227	2922	52.59
5	A	3223	2919	27.49
6	A	3215	2911	4.05
7	A	3198	2895	17.75
8	A	3171	2871	10.79
9	A	3162	2864	23.47
10	A	3160	2862	36.64
11	A	3157	2858	69.63
12	A	3155	2857	21.84
13	A	3140	2843	19.67
14	A	3134	2838	5.54
15	A	1631	1477	9.00
16	A	1628	1474	1.19
17	A	1623	1469	1.48
18	A	1616	1464	6.07
19	A	1616	1463	0.40
20	A	1612	1459	1.20
21	A	1608	1456	0.51
22	A	1601	1449	0.03
23	A	1547	1401	2.47
24	A	1539	1394	2.35
25	A	1535	1390	3.51
26	A	1529	1384	2.52
27	A	1490	1350	2.15
28	A	1476	1336	0.88
29	A	1437	1301	0.49
30	A	1411	1278	3.63
31	A	1376	1246	2.05
32	A	1305	1182	0.16
33	A	1287	1166	3.04
34	A	1256	1138	1.90
35	A	1154	1045	0.17
36	A	1116	1010	0.06
37	A	1097	993	0.10
38	A	1037	939	0.67
39	A	1030	933	0.94
40	A	998	904	0.82
41	A	958	867	0.56
42	A	925	838	0.48
43	A	864	782	0.23
44	A	792	718	1.71
45	A	477	432	0.02
46	A	470	426	0.12
47	A	402	364	0.09
48	A	341	309	0.00
49	A	273	248	0.00
50	A	263	238	0.00
51	A	240	217	0.00
52	A	193	175	0.01
53	A	116	105	0.01
54	A	77	70	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43792.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 39654.0 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 HF/6-31G(2df,p)

A	B	C
0.22165	0.05686	0.04887

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.837	-0.216	0.143
H2	3.663	0.405	-0.190
H3	2.897	-0.295	1.225
H4	2.982	-1.212	-0.269
C5	-1.455	1.373	0.193
H6	-0.762	2.140	-0.133
H7	-2.444	1.656	-0.158
H8	-1.476	1.382	1.281
C9	1.494	0.370	-0.291
H10	1.407	1.380	0.100
H11	1.474	0.459	-1.377
C12	0.306	-0.478	0.168
H13	0.292	-0.518	1.257
C14	-1.070	-0.013	-0.334
H15	-1.024	0.044	-1.422
C16	-2.146	-1.040	0.033
H17	-1.911	-2.020	-0.373
H18	-2.235	-1.142	1.112
H19	-3.118	-0.745	-0.352
H20	0.465	-1.502	-0.169

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	1.0870	1.0869	4.5771	4.3107	5.6109	4.7378	1.5284	2.1431	2.1498	2.5448	2.7940	3.9409	4.1741	5.0514	5.1047	5.2455	5.9984	2.7160
H2	1.0860		1.7553	1.7556	5.2231	4.7535	6.2339	5.4337	2.1718	2.4745	2.4900	3.4899	3.7825	4.7534	4.8596	5.9899	6.0810	6.2346	6.8794	3.7235
H3	1.0870	1.7553		1.7547	4.7744	4.6011	5.8523	4.6840	2.1711	2.5085	3.0602	2.8052	2.6146	4.2719	4.7434	5.2354	5.3523	5.2025	6.2347	3.0523
H4	1.0869	1.7556	1.7547		5.1562	5.0275	6.1385	5.3854	2.1721	3.0549	2.5086	2.8095	3.1695	4.2262	4.3542	5.1398	4.9605	5.3972	6.1186	2.5363
C5	4.5771	5.2231	4.7744	5.1562		1.0847	1.0864	1.0881	3.1524	2.8640	3.4470	2.5550	2.7862	1.5322	2.1349	2.5150	3.4698	2.7884	2.7468	3.4759
H6	4.3107	4.7535	4.6011	5.0275	1.0847		1.7506	1.7563	2.8720	2.3106	3.0617	2.8440	3.1801	2.1850	2.4746	3.4726	4.3228	3.8069	3.7313	3.8436
H7	5.6109	6.2339	5.8523	6.1385	1.0864	1.7506		1.7553	4.1446	3.8697	4.2746	3.4958	3.7704	2.1693	2.4923	2.7192	3.7207	3.0793	2.5010	4.2934
H8	4.7378	5.4337	4.6840	5.3854	1.0881	1.7563	1.7553		3.5092	3.1152	4.0763	2.8058	2.5955	2.1721	3.0490	2.8059	3.8077	2.6406	3.1441	3.7660
C9	1.5284	2.1718	2.1711	2.1721	3.1524	2.8720	4.1446	3.5092		1.0866	1.0890	1.5303	2.1519	2.5925	2.7792	3.9166	4.1604	4.2611	4.7448	2.1396
H10	2.1431	2.4745	2.5085	3.0549	2.8640	2.3106	3.8697	3.1152	1.0866		1.7417	2.1610	2.4865	2.8749	3.1642	4.2993	4.7740	4.5436	5.0193	3.0437
H11	2.1498	2.4900	3.0602	2.5086	3.4470	3.0617	4.2746	4.0763	1.0890	1.7417		2.1515	3.0478	2.7900	2.5332	4.1640	4.3140	4.7449	4.8566	2.5147
C12	2.5448	3.4899	2.8052	2.8095	2.5550	2.8440	3.4958	2.8058	1.5303	2.1610	2.1515		1.0905	1.5360	2.1369	2.5186	2.7535	2.7903	3.4729	1.0892
H13	2.7940	3.7825	2.6146	3.1695	2.7862	3.1801	3.7704	2.5955	2.1519	2.4865	3.0478	1.0905		2.1545	3.0373	2.7779	3.1255	2.6070	3.7777	1.7411
C14	3.9409	4.7534	4.2719	4.2262	1.5322	2.1850	2.1693	2.1721	2.5925	2.8749	2.7900	1.5360	2.1545		1.0903	1.5317	2.1760	2.1726	2.1746	2.1443
H15	4.1741	4.8596	4.7434	4.3542	2.1349	2.4746	2.4923	3.0490	2.7792	3.1642	2.5332	2.1369	3.0373	1.0903		2.1326	2.4788	3.0480	2.4797	2.4853
C16	5.0514	5.9899	5.2354	5.1398	2.5150	3.4726	2.7192	2.8059	3.9166	4.2993	4.1640	2.5186	2.7779	1.5317	2.1326		1.0864	1.0879	1.0864	2.6586
H17	5.1047	6.0810	5.3523	4.9605	3.4698	4.3228	3.7207	3.8077	4.1604	4.7740	4.3140	2.7535	3.1255	2.1760	2.4788	1.0864		1.7560	1.7561	2.4399
H18	5.2455	6.2346	5.2025	5.3972	2.7884	3.8069	3.0793	2.6406	4.2611	4.5436	4.7449	2.7903	2.6070	2.1726	3.0480	1.0879	1.7560		1.7554	3.0096
H19	5.9984	6.8794	6.2347	6.1186	2.7468	3.7313	2.5010	3.1441	4.7448	5.0193	4.8566	3.4729	3.7777	2.1746	2.4797	1.0864	1.7561	1.7554		3.6663
H20	2.7160	3.7235	3.0523	2.5363	3.4759	3.8436	4.2934	3.7660	2.1396	3.0437	2.5147	1.0892	1.7411	2.1443	2.4853	2.6586	2.4399	3.0096	3.6663

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	108.905	C1	C9	H11	109.290
C1	C9	C12	112.602	H2	C1	H3	107.753
H2	C1	H4	107.793	H2	C1	C9	111.212
H3	C1	H4	107.638	H3	C1	C9	111.095
H4	C1	C9	111.182	C5	C14	C12	112.764
C5	C14	H15	107.805	C5	C14	C16	110.341
H6	C5	H7	107.477	H6	C5	H8	107.863
H6	C5	C14	112.097	H7	C5	H8	107.650
H7	C5	C14	110.724	H8	C5	C14	110.846
C9	C12	H13	109.229	C9	C12	C14	115.446
C9	C12	H20	108.354	H10	C9	H11	106.373
H10	C9	C12	110.183	H11	C9	C12	109.293
C12	C14	H15	107.701	C12	C14	C16	110.369
H13	C12	C14	109.043	H13	C12	H20	106.023
C14	C12	H20	108.331	C14	C16	H17	111.298
C14	C16	H18	110.936	C14	C16	H19	111.187
H15	C14	C16	107.661	H17	C16	H18	107.730
H17	C16	H19	107.849	H18	C16	H19	107.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	H	0.131
3	H	0.129
4	H	0.129
5	C	-0.412
6	H	0.133
7	H	0.130
8	H	0.127
9	C	-0.226
10	H	0.121
11	H	0.116
12	C	-0.224
13	H	0.114
14	C	-0.057
15	H	0.105
16	C	-0.410
17	H	0.129
18	H	0.128
19	H	0.129
20	H	0.116

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

	x	y	z	Total
	0.013	0.031	-0.091	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.630	0.052	0.048
y	0.052	-42.076	0.186
z	0.048	0.186	-41.252

Traceless
	x	y	z
x	-0.967	0.052	0.048
y	0.052	-0.135	0.186
z	0.048	0.186	1.101

Polar
3z²-r²	2.202
x²-y²	-0.555
xy	0.052
xz	0.048
yz	0.186

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

	x	y	z
x	10.763	0.016	0.003
y	0.016	9.203	-0.001
z	0.003	-0.001	8.564

<r²> (average value of r²) Å²

<r²>	252.799
(<r²>)^1/2	15.900

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

using model chemistry: HF/6-31G(2df,p)

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, 2-methyl-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

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