CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-236.798650
Energy at 298.15K	-236.813767
Nuclear repulsion energy	253.810043

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	2995	40.80
2	A	3145	2991	31.96
3	A	3141	2987	42.06
4	A	3139	2985	59.31
5	A	3134	2981	55.45
6	A	3129	2976	6.98
7	A	3099	2947	32.87
8	A	3070	2920	12.73
9	A	3063	2913	31.56
10	A	3061	2911	28.15
11	A	3056	2906	38.34
12	A	3053	2904	30.95
13	A	3034	2885	23.84
14	A	3028	2879	5.70
15	A	1539	1464	14.24
16	A	1535	1460	2.69
17	A	1533	1458	2.71
18	A	1528	1453	10.34
19	A	1523	1448	1.67
20	A	1520	1445	1.06
21	A	1516	1442	0.52
22	A	1504	1431	0.14
23	A	1444	1373	5.06
24	A	1440	1369	3.69
25	A	1427	1357	7.59
26	A	1424	1354	3.04
27	A	1389	1320	2.03
28	A	1373	1306	0.46
29	A	1345	1279	0.35
30	A	1313	1248	0.98
31	A	1286	1223	2.40
32	A	1218	1158	0.66
33	A	1214	1155	2.39
34	A	1188	1130	2.13
35	A	1108	1054	0.53
36	A	1076	1024	0.54
37	A	1040	989	0.16
38	A	989	940	3.92
39	A	980	932	0.60
40	A	937	891	2.26
41	A	920	875	0.62
42	A	873	830	1.39
43	A	835	794	0.70
44	A	751	714	3.28
45	A	450	428	0.06
46	A	442	421	0.22
47	A	381	362	0.13
48	A	323	307	0.02
49	A	262	250	0.00
50	A	252	240	0.01
51	A	234	222	0.02
52	A	181	172	0.02
53	A	116	111	0.01
54	A	82	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41895.8 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 39842.9 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 HSEh1PBE/6-31G*

A	B	C
0.22183	0.05719	0.04918

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.824	-0.216	0.148
H2	3.660	0.409	-0.183
H3	2.877	-0.294	1.241
H4	2.975	-1.221	-0.262
C5	-1.429	1.372	0.194
H6	-0.712	2.136	-0.125
H7	-2.420	1.680	-0.157
H8	-1.451	1.371	1.292
C9	1.485	0.363	-0.295
H10	1.385	1.383	0.098
H11	1.468	0.452	-1.390
C12	0.301	-0.488	0.158
H13	0.286	-0.535	1.258
C14	-1.068	-0.014	-0.338
H15	-1.024	0.044	-1.436
C16	-2.149	-1.025	0.038
H17	-1.923	-2.019	-0.365
H18	-2.232	-1.118	1.128
H19	-3.130	-0.721	-0.345
H20	0.460	-1.521	-0.187

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		1.0953	1.0964	1.0964	4.5399	4.2557	5.5849	4.7009	1.5247	2.1515	2.1570	2.5371	2.7880	3.9276	4.1699	5.0399	5.1041	5.2283	5.9956	2.7208
H2	1.0953		1.7702	1.7706	5.1933	4.7016	6.2121	5.4058	2.1789	2.4907	2.5036	3.4933	3.7883	4.7499	4.8632	5.9881	6.0915	6.2265	6.8855	3.7371
H3	1.0964	1.7702		1.7686	4.7342	4.5448	5.8236	4.6373	2.1743	2.5187	3.0764	2.8008	2.6022	4.2586	4.7437	5.2198	5.3477	5.1763	6.2275	3.0635
H4	1.0964	1.7706	1.7686		5.1309	4.9883	6.1267	5.3590	2.1750	3.0721	2.5186	2.8035	3.1639	4.2200	4.3557	5.1365	4.9635	5.3900	6.1257	2.5334
C5	4.5399	5.1933	4.7342	5.1309		1.0950	1.0960	1.0978	3.1221	2.8156	3.4274	2.5411	2.7763	1.5279	2.1418	2.5083	3.4727	2.7781	2.7503	3.4760
H6	4.2557	4.7016	4.5448	4.9883	1.0950		1.7679	1.7721	2.8283	2.2396	3.0310	2.8274	3.1689	2.1892	2.4883	3.4762	4.3346	3.8038	3.7486	3.8403
H7	5.5849	6.2121	5.8236	6.1267	1.0960	1.7679		1.7707	4.1236	3.8254	4.2598	3.4943	3.7726	2.1751	2.5027	2.7262	3.7387	3.0852	2.5106	4.3063
H8	4.7009	5.4058	4.6373	5.3590	1.0978	1.7721	1.7707		3.4858	3.0770	4.0688	2.7951	2.5784	2.1724	3.0637	2.7931	3.8027	2.6135	3.1420	3.7681
C9	1.5247	2.1789	2.1743	2.1750	3.1221	2.8283	4.1236	3.4858		1.0974	1.0991	1.5262	2.1570	2.5810	2.7750	3.9044	4.1586	4.2464	4.7405	2.1469
H10	2.1515	2.4907	2.5187	3.0721	2.8156	2.2396	3.8254	3.0770	1.0974		1.7572	2.1629	2.4958	2.8562	3.1546	4.2771	4.7679	4.5163	5.0004	3.0604
H11	2.1570	2.5036	3.0764	2.5186	3.4274	3.0310	4.2598	4.0688	1.0991	1.7572		2.1540	3.0627	2.7847	2.5255	4.1597	4.3192	4.7427	4.8584	2.5206
C12	2.5371	3.4933	2.8008	2.8035	2.5411	2.8274	3.4943	2.7951	1.5262	2.1629	2.1540		1.1011	1.5319	2.1407	2.5118	2.7508	2.7851	3.4758	1.0999
H13	2.7880	3.7883	2.6022	3.1639	2.7763	3.1689	3.7726	2.5784	2.1570	2.4958	3.0627	1.1011		2.1566	3.0513	2.7676	3.1175	2.5879	3.7779	1.7578
C14	3.9276	4.7499	4.2586	4.2200	1.5279	2.1892	2.1751	2.1724	2.5810	2.8562	2.7847	1.5319	2.1566		1.1011	1.5274	2.1803	2.1732	2.1795	2.1515
H15	4.1699	4.8632	4.7437	4.3557	2.1418	2.4883	2.5027	3.0637	2.7750	3.1546	2.5255	2.1407	3.0513	1.1011		2.1407	2.4926	3.0637	2.4918	2.4925
C16	5.0399	5.9881	5.2198	5.1365	2.5083	3.4762	2.7262	2.7931	3.9044	4.2771	4.1597	2.5118	2.7676	1.5274	2.1407		1.0961	1.0975	1.0960	2.6655
H17	5.1041	6.0915	5.3477	4.9635	3.4727	4.3346	3.7387	3.8027	4.1586	4.7679	4.3192	2.7508	3.1175	2.1803	2.4926	1.0961		1.7714	1.7730	2.4414
H18	5.2283	6.2265	5.1763	5.3900	2.7781	3.8038	3.0852	2.6135	4.2464	4.5163	4.7427	2.7851	2.5879	2.1732	3.0637	1.0975	1.7714		1.7707	3.0231
H19	5.9956	6.8855	6.2275	6.1257	2.7503	3.7486	2.5106	3.1420	4.7405	5.0004	4.8584	3.4758	3.7779	2.1795	2.4918	1.0960	1.7730	1.7707		3.6815
H20	2.7208	3.7371	3.0635	2.5334	3.4760	3.8403	4.3063	3.7681	2.1469	3.0604	2.5206	1.0999	1.7578	2.1515	2.4925	2.6655	2.4414	3.0231	3.6815

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	109.187	C1	C9	H11	109.519
C1	C9	C12	112.528	H2	C1	H3	107.741
H2	C1	H4	107.767	H2	C1	C9	111.484
H3	C1	H4	107.519	H3	C1	C9	111.050
H4	C1	C9	111.101	C5	C14	C12	112.297
C5	C14	H15	108.018	C5	C14	C16	110.363
H6	C5	H7	107.588	H6	C5	H8	107.828
H6	C5	C14	112.110	H7	C5	H8	107.629
H7	C5	C14	110.914	H8	C5	C14	110.589
C9	C12	H13	109.299	C9	C12	C14	115.125
C9	C12	H20	108.584	H10	C9	H11	106.255
H10	C9	C12	109.979	H11	C9	C12	109.178
C12	C14	H15	107.663	C12	C14	C16	110.377
H13	C12	C14	108.886	H13	C12	H20	106.002
C14	C12	H20	108.556	C14	C16	H17	111.356
C14	C16	H18	110.706	C14	C16	H19	111.299
H15	C14	C16	107.961	H17	C16	H18	107.707
H17	C16	H19	107.954	H18	C16	H19	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.513
2	H	0.168
3	H	0.167
4	H	0.166
5	C	-0.511
6	H	0.170
7	H	0.166
8	H	0.162
9	C	-0.315
10	H	0.163
11	H	0.158
12	C	-0.292
13	H	0.150
14	C	-0.125
15	H	0.152
16	C	-0.508
17	H	0.165
18	H	0.162
19	H	0.165
20	H	0.153

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

	x	y	z	Total
	0.014	0.030	-0.079	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.799	0.040	0.047
y	0.040	-41.490	0.157
z	0.047	0.157	-40.909

Traceless
	x	y	z
x	-0.599	0.040	0.047
y	0.040	-0.136	0.157
z	0.047	0.157	0.735

Polar
3z²-r²	1.470
x²-y²	-0.308
xy	0.040
xz	0.047
yz	0.157

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

	x	y	z
x	10.958	0.012	0.001
y	0.012	9.279	0.000
z	0.001	0.000	8.652

<r²> (average value of r²) Å²

<r²>	251.419
(<r²>)^1/2	15.856

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

using model chemistry: HSEh1PBE/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, 2-methyl-)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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