CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-236.741961
Energy at 298.15K	-236.756879
Nuclear repulsion energy	252.097329

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3021	40.02
2	A	3059	3017	28.62
3	A	3056	3014	37.38
4	A	3052	3011	51.55
5	A	3048	3006	54.62
6	A	3044	3002	5.85
7	A	3010	2968	35.20
8	A	2981	2940	12.05
9	A	2977	2936	34.05
10	A	2974	2933	26.53
11	A	2970	2929	34.23
12	A	2964	2924	34.61
13	A	2944	2904	24.48
14	A	2938	2898	5.33
15	A	1477	1456	10.54
16	A	1472	1452	2.72
17	A	1470	1450	2.30
18	A	1465	1445	9.24
19	A	1460	1440	1.33
20	A	1456	1436	0.83
21	A	1452	1432	0.49
22	A	1440	1421	0.12
23	A	1381	1362	3.84
24	A	1377	1358	1.94
25	A	1361	1342	6.65
26	A	1357	1338	2.34
27	A	1329	1311	2.70
28	A	1315	1297	0.66
29	A	1292	1275	0.37
30	A	1258	1241	1.56
31	A	1233	1217	3.12
32	A	1168	1152	0.72
33	A	1165	1149	2.91
34	A	1141	1125	2.46
35	A	1065	1050	0.50
36	A	1034	1020	0.51
37	A	1001	987	0.16
38	A	950	937	3.85
39	A	941	928	0.78
40	A	902	889	2.40
41	A	885	873	0.51
42	A	841	830	1.46
43	A	805	794	0.75
44	A	727	717	3.53
45	A	435	429	0.07
46	A	429	423	0.26
47	A	370	365	0.14
48	A	312	308	0.03
49	A	256	252	0.00
50	A	247	244	0.01
51	A	227	224	0.03
52	A	175	173	0.02
53	A	114	113	0.02
54	A	82	81	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40472.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 39917.8 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 PBEPBE/6-31G**

A	B	C
0.21895	0.05635	0.04849

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.847	-0.213	0.152
H2	3.689	0.408	-0.193
H3	2.904	-0.271	1.252
H4	3.001	-1.233	-0.240
C5	-1.447	1.381	0.196
H6	-0.725	2.152	-0.118
H7	-2.441	1.692	-0.166
H8	-1.480	1.381	1.300
C9	1.499	0.359	-0.303
H10	1.398	1.394	0.071
H11	1.482	0.432	-1.408
C12	0.305	-0.486	0.162
H13	0.292	-0.524	1.271
C14	-1.077	-0.013	-0.336
H15	-1.030	0.046	-1.443
C16	-2.162	-1.036	0.035
H17	-1.932	-2.035	-0.370
H18	-2.251	-1.133	1.132
H19	-3.150	-0.733	-0.351
H20	0.460	-1.531	-0.172

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		1.1023	1.1035	1.1036	4.5799	4.2919	5.6295	4.7517	1.5331	2.1648	2.1702	2.5567	2.8064	3.9586	4.1991	5.0775	5.1406	5.2718	6.0403	2.7453
H2	1.1023		1.7801	1.7804	5.2419	4.7467	6.2637	5.4679	2.1938	2.5086	2.5194	3.5191	3.8152	4.7869	4.8949	6.0317	6.1317	6.2784	6.9359	3.7666
H3	1.1035	1.7801		1.7780	4.7723	4.5736	5.8683	4.6852	2.1889	2.5368	3.0970	2.8267	2.6243	4.2934	4.7784	5.2661	5.3967	5.2275	6.2797	3.0960
H4	1.1036	1.7804	1.7780		5.1772	5.0352	6.1788	5.4114	2.1893	3.0928	2.5380	2.8265	3.1818	4.2571	4.3957	5.1743	4.9989	5.4289	6.1721	2.5589
C5	4.5799	5.2419	4.7723	5.1772		1.1019	1.1030	1.1050	3.1577	2.8471	3.4714	2.5604	2.7943	1.5375	2.1545	2.5257	3.4968	2.8007	2.7698	3.5000
H6	4.2919	4.7467	4.5736	5.0352	1.1019		1.7778	1.7819	2.8627	2.2618	3.0812	2.8461	3.1817	2.2048	2.5073	3.5005	4.3654	3.8319	3.7768	3.8692
H7	5.6295	6.2637	5.8683	6.1788	1.1030	1.7778		1.7805	4.1620	3.8578	4.3039	3.5204	3.8007	2.1908	2.5169	2.7495	3.7678	3.1149	2.5338	4.3365
H8	4.7517	5.4679	4.6852	5.4114	1.1050	1.7819	1.7805		3.5341	3.1288	4.1240	2.8225	2.6019	2.1872	3.0838	2.8120	3.8297	2.6351	3.1606	3.7961
C9	1.5331	2.1938	2.1889	2.1893	3.1577	2.8627	4.1620	3.5341		1.1052	1.1069	1.5355	2.1712	2.6026	2.7908	3.9325	4.1839	4.2833	4.7758	2.1601
H10	2.1648	2.5086	2.5368	3.0928	2.8471	2.2618	3.8578	3.1288	1.1052		1.7662	2.1764	2.5175	2.8753	3.1623	4.3100	4.7995	4.5628	5.0383	3.0804
H11	2.1702	2.5194	3.0970	2.5380	3.4714	3.0812	4.3039	4.1240	1.1069	1.7662		2.1670	3.0830	2.8099	2.5415	4.1857	4.3381	4.7787	4.8920	2.5344
C12	2.5567	3.5191	2.8267	2.8265	2.5604	2.8461	3.5204	2.8225	1.5355	2.1764	2.1670		1.1089	1.5427	2.1537	2.5306	2.7719	2.8086	3.5014	1.1076
H13	2.8064	3.8152	2.6243	3.1818	2.7943	3.1817	3.8007	2.6019	2.1712	2.5175	3.0830	1.1089		2.1712	3.0710	2.7948	3.1494	2.6181	3.8107	1.7672
C14	3.9586	4.7869	4.2934	4.2571	1.5375	2.2048	2.1908	2.1872	2.6026	2.8753	2.8099	1.5427	2.1712		1.1093	1.5368	2.1956	2.1879	2.1949	2.1659
H15	4.1991	4.8949	4.7784	4.3957	2.1545	2.5073	2.5169	3.0838	2.7908	3.1623	2.5415	2.1537	3.0710	1.1093		2.1532	2.5088	3.0837	2.5087	2.5134
C16	5.0775	6.0317	5.2661	5.1743	2.5257	3.5005	2.7495	2.8120	3.9325	4.3100	4.1857	2.5306	2.7948	1.5368	2.1532		1.1031	1.1047	1.1029	2.6770
H17	5.1406	6.1317	5.3967	4.9989	3.4968	4.3654	3.7678	3.8297	4.1839	4.7995	4.3381	2.7719	3.1494	2.1956	2.5088	1.1031		1.7811	1.7833	2.4525
H18	5.2718	6.2784	5.2275	5.4289	2.8007	3.8319	3.1149	2.6351	4.2833	4.5628	4.7787	2.8086	2.6181	2.1879	3.0837	1.1047	1.7811		1.7803	3.0346
H19	6.0403	6.9359	6.2797	6.1721	2.7698	3.7768	2.5338	3.1606	4.7758	5.0383	4.8920	3.5014	3.8107	2.1949	2.5087	1.1029	1.7833	1.7803		3.7016
H20	2.7453	3.7666	3.0960	2.5589	3.5000	3.8692	4.3365	3.7961	2.1601	3.0804	2.5344	1.1076	1.7672	2.1659	2.5134	2.6770	2.4525	3.0346	3.7016

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	109.203	C1	C9	H11	109.522
C1	C9	C12	112.860	H2	C1	H3	107.606
H2	C1	H4	107.626	H2	C1	C9	111.663
H3	C1	H4	107.324	H3	C1	C9	111.193
H4	C1	C9	111.221	C5	C14	C12	112.454
C5	C14	H15	107.888	C5	C14	C16	110.480
H6	C5	H7	107.474	H6	C5	H8	107.688
H6	C5	C14	112.250	H7	C5	H8	107.494
H7	C5	C14	111.067	H8	C5	C14	110.663
C9	C12	H13	109.323	C9	C12	C14	115.447
C9	C12	H20	108.544	H10	C9	H11	105.968
H10	C9	C12	109.945	H11	C9	C12	109.110
C12	C14	H15	107.475	C12	C14	C16	110.521
H13	C12	C14	108.836	H13	C12	H20	105.746
C14	C12	H20	108.505	C14	C16	H17	111.491
C14	C16	H18	110.785	C14	C16	H19	111.442
H15	C14	C16	107.834	H17	C16	H18	107.562
H17	C16	H19	107.872	H18	C16	H19	107.501

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.367
2	H	0.116
3	H	0.119
4	H	0.118
5	C	-0.354
6	H	0.117
7	H	0.114
8	H	0.114
9	C	-0.216
10	H	0.113
11	H	0.108
12	C	-0.181
13	H	0.100
14	C	-0.087
15	H	0.102
16	C	-0.355
17	H	0.114
18	H	0.115
19	H	0.113
20	H	0.100

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

	x	y	z	Total
	0.013	0.029	-0.067	0.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.768	0.031	0.040
y	0.031	-41.546	0.132
z	0.040	0.132	-41.085

Traceless
	x	y	z
x	-0.452	0.031	0.040
y	0.031	-0.119	0.132
z	0.040	0.132	0.571

Polar
3z²-r²	1.143
x²-y²	-0.222
xy	0.031
xz	0.040
yz	0.132

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

	x	y	z
x	11.649	0.016	0.004
y	0.016	9.711	-0.005
z	0.004	-0.005	8.965

<r²> (average value of r²) Å²

<r²>	254.711
(<r²>)^1/2	15.960

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

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