CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-236.821873
Energy at 298.15K	-236.836979
HF Energy	-236.821873
Nuclear repulsion energy	253.758071

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	2999	39.22
2	A	3136	2994	34.01
3	A	3133	2991	40.94
4	A	3129	2988	60.14
5	A	3125	2984	59.31
6	A	3121	2980	7.91
7	A	3092	2952	30.87
8	A	3063	2925	13.53
9	A	3051	2913	34.31
10	A	3049	2911	35.27
11	A	3044	2907	65.58
12	A	3044	2906	16.21
13	A	3026	2889	25.30
14	A	3019	2882	7.54
15	A	1513	1445	19.43
16	A	1508	1440	3.60
17	A	1506	1438	4.72
18	A	1501	1433	13.36
19	A	1496	1428	2.59
20	A	1494	1427	1.04
21	A	1489	1422	0.55
22	A	1478	1411	0.21
23	A	1421	1357	6.45
24	A	1417	1353	5.68
25	A	1406	1343	6.39
26	A	1403	1339	8.47
27	A	1370	1308	1.54
28	A	1355	1294	0.42
29	A	1329	1269	0.54
30	A	1297	1238	0.34
31	A	1270	1212	1.68
32	A	1203	1149	0.97
33	A	1201	1147	1.53
34	A	1177	1124	2.00
35	A	1100	1051	0.52
36	A	1068	1019	0.41
37	A	1030	984	0.11
38	A	980	936	3.88
39	A	970	927	0.32
40	A	928	886	2.07
41	A	913	871	0.57
42	A	865	826	1.13
43	A	830	793	0.60
44	A	746	712	2.85
45	A	450	430	0.02
46	A	443	423	0.15
47	A	382	364	0.15
48	A	322	308	0.01
49	A	260	248	0.00
50	A	250	239	0.00
51	A	231	220	0.02
52	A	180	172	0.00
53	A	116	110	0.02
54	A	80	76	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41574.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 39694.8 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/6-31+G**

A	B	C
0.22177	0.05713	0.04913

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.823	-0.214	0.151
H2	3.659	0.408	-0.186
H3	2.877	-0.282	1.243
H4	2.975	-1.223	-0.250
C5	-1.428	1.372	0.195
H6	-0.710	2.135	-0.122
H7	-2.418	1.682	-0.159
H8	-1.454	1.369	1.292
C9	1.485	0.360	-0.299
H10	1.384	1.382	0.086
H11	1.469	0.440	-1.394
C12	0.301	-0.488	0.158
H13	0.286	-0.529	1.258
C14	-1.068	-0.013	-0.337
H15	-1.024	0.045	-1.436
C16	-2.149	-1.025	0.038
H17	-1.924	-2.018	-0.367
H18	-2.230	-1.119	1.128
H19	-3.129	-0.719	-0.343
H20	0.457	-1.521	-0.184

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		1.0947	1.0959	1.0959	4.5384	4.2523	5.5821	4.7016	1.5245	2.1508	2.1561	2.5372	2.7861	3.9272	4.1700	5.0394	5.1049	5.2265	5.9945	2.7236
H2	1.0947		1.7691	1.7694	5.1920	4.6989	6.2088	5.4082	2.1779	2.4900	2.5014	3.4923	3.7866	4.7482	4.8608	5.9863	6.0900	6.2245	6.8830	3.7378
H3	1.0959	1.7691		1.7678	4.7296	4.5358	5.8184	4.6349	2.1742	2.5175	3.0755	2.8025	2.6023	4.2582	4.7436	5.2214	5.3529	5.1768	6.2275	3.0699
H4	1.0959	1.7694	1.7678		5.1308	4.9877	6.1261	5.3586	2.1749	3.0714	2.5183	2.8034	3.1602	4.2213	4.3599	5.1363	4.9649	5.3862	6.1261	2.5365
C5	4.5384	5.1920	4.7296	5.1308		1.0944	1.0954	1.0974	3.1230	2.8144	3.4337	2.5399	2.7722	1.5276	2.1415	2.5079	3.4718	2.7785	2.7489	3.4741
H6	4.2523	4.6989	4.5358	4.9877	1.0944		1.7668	1.7714	2.8285	2.2352	3.0403	2.8249	3.1616	2.1887	2.4890	3.4756	4.3334	3.8028	3.7477	3.8384
H7	5.5821	6.2088	5.8184	6.1261	1.0954	1.7668		1.7700	4.1224	3.8212	4.2632	3.4925	3.7693	2.1740	2.5003	2.7268	3.7379	3.0878	2.5106	4.3037
H8	4.7016	5.4082	4.6349	5.3586	1.0974	1.7714	1.7700		3.4903	3.0832	4.0772	2.7953	2.5755	2.1718	3.0630	2.7909	3.8008	2.6121	3.1376	3.7661
C9	1.5245	2.1779	2.1742	2.1749	3.1230	2.8285	4.1224	3.4903		1.0970	1.0988	1.5256	2.1562	2.5801	2.7726	3.9031	4.1566	4.2455	4.7386	2.1462
H10	2.1508	2.4900	2.5175	3.0714	2.8144	2.2352	3.8212	3.0832	1.0970		1.7571	2.1621	2.4965	2.8531	3.1472	4.2753	4.7654	4.5174	4.9969	3.0595
H11	2.1561	2.5014	3.0755	2.5183	3.4337	3.0403	4.2632	4.0772	1.0988	1.7571		2.1527	3.0614	2.7855	2.5247	4.1577	4.3138	4.7411	4.8572	2.5167
C12	2.5372	3.4923	2.8025	2.8034	2.5399	2.8249	3.4925	2.7953	1.5256	2.1621	2.1527		1.1008	1.5313	2.1402	2.5112	2.7510	2.7836	3.4746	1.0995
H13	2.7861	3.7866	2.6023	3.1602	2.7722	3.1616	3.7693	2.5755	2.1562	2.4965	3.0614	1.1008		2.1555	3.0503	2.7686	3.1211	2.5883	3.7772	1.7581
C14	3.9272	4.7482	4.2582	4.2213	1.5276	2.1887	2.1740	2.1718	2.5801	2.8531	2.7855	1.5313	2.1555		1.1009	1.5272	2.1797	2.1728	2.1787	2.1501
H15	4.1700	4.8608	4.7436	4.3599	2.1415	2.4890	2.5003	3.0630	2.7726	3.1472	2.5247	2.1402	3.0503	1.1009		2.1405	2.4914	3.0632	2.4917	2.4929
C16	5.0394	5.9863	5.2214	5.1363	2.5079	3.4756	2.7268	2.7909	3.9031	4.2753	4.1577	2.5112	2.7686	1.5272	2.1405		1.0955	1.0971	1.0954	2.6623
H17	5.1049	6.0900	5.3529	4.9649	3.4718	4.3334	3.7379	3.8008	4.1566	4.7654	4.3138	2.7510	3.1211	2.1797	2.4914	1.0955		1.7707	1.7720	2.4396
H18	5.2265	6.2245	5.1768	5.3862	2.7785	3.8028	3.0878	2.6121	4.2455	4.5174	4.7411	2.7836	2.5883	2.1728	3.0632	1.0971	1.7707		1.7699	3.0176
H19	5.9945	6.8830	6.2275	6.1261	2.7489	3.7477	2.5106	3.1376	4.7386	4.9969	4.8572	3.4746	3.7772	2.1787	2.4917	1.0954	1.7720	1.7699		3.6787
H20	2.7236	3.7378	3.0699	2.5365	3.4741	3.8384	4.3037	3.7661	2.1462	3.0595	2.5167	1.0995	1.7581	2.1501	2.4929	2.6623	2.4396	3.0176	3.6787

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	109.173	C1	C9	H11	109.485
C1	C9	C12	112.574	H2	C1	H3	107.723
H2	C1	H4	107.744	H2	C1	C9	111.451
H3	C1	H4	107.523	H3	C1	C9	111.083
H4	C1	C9	111.136	C5	C14	C12	112.265
C5	C14	H15	108.023	C5	C14	C16	110.368
H6	C5	H7	107.575	H6	C5	H8	107.841
H6	C5	C14	112.125	H7	C5	H8	107.645
H7	C5	C14	110.883	H8	C5	C14	110.592
C9	C12	H13	109.294	C9	C12	C14	115.134
C9	C12	H20	108.597	H10	C9	H11	106.298
H10	C9	C12	109.979	H11	C9	C12	109.137
C12	C14	H15	107.676	C12	C14	C16	110.378
H13	C12	C14	108.850	H13	C12	H20	106.071
C14	C12	H20	108.511	C14	C16	H17	111.353
C14	C16	H18	110.715	C14	C16	H19	111.280
H15	C14	C16	107.969	H17	C16	H18	107.722
H17	C16	H19	107.950	H18	C16	H19	107.658

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.696
2	H	0.164
3	H	0.163
4	H	0.162
5	C	-0.624
6	H	0.159
7	H	0.160
8	H	0.162
9	C	-0.118
10	H	0.156
11	H	0.158
12	C	-0.496
13	H	0.156
14	C	0.341
15	H	0.151
16	C	-0.628
17	H	0.159
18	H	0.161
19	H	0.160
20	H	0.151

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

	x	y	z	Total
	0.023	0.044	-0.122	0.132
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.728	0.081	0.070
y	0.081	-42.452	0.229
z	0.070	0.229	-41.738

Traceless
	x	y	z
x	-0.634	0.081	0.070
y	0.081	-0.219	0.229
z	0.070	0.229	0.852

Polar
3z²-r²	1.704
x²-y²	-0.277
xy	0.081
xz	0.070
yz	0.229

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

	x	y	z
x	12.231	-0.012	0.007
y	-0.012	10.472	-0.091
z	0.007	-0.091	9.589

<r²> (average value of r²) Å²

<r²>	252.184
(<r²>)^1/2	15.880

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

using model chemistry: HSEh1PBE/6-31+G**

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/6-31+G**

States and conformations

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