CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-237.025438
Energy at 298.15K	-237.040552
Nuclear repulsion energy	253.737895

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	2992	40.81
2	A	3149	2986	32.84
3	A	3146	2983	47.41
4	A	3144	2982	58.99
5	A	3140	2977	55.94
6	A	3135	2973	5.17
7	A	3106	2945	32.93
8	A	3077	2918	13.41
9	A	3069	2911	34.55
10	A	3067	2908	26.53
11	A	3062	2904	43.44
12	A	3060	2902	25.97
13	A	3041	2884	23.20
14	A	3035	2878	5.84
15	A	1545	1466	14.29
16	A	1541	1461	2.62
17	A	1539	1459	2.79
18	A	1534	1454	10.21
19	A	1529	1450	1.73
20	A	1526	1447	0.99
21	A	1522	1444	0.51
22	A	1511	1433	0.15
23	A	1450	1375	5.00
24	A	1445	1370	3.47
25	A	1432	1358	7.84
26	A	1428	1354	2.28
27	A	1393	1321	2.15
28	A	1378	1307	0.47
29	A	1349	1280	0.35
30	A	1317	1249	1.07
31	A	1290	1223	2.38
32	A	1221	1158	0.61
33	A	1216	1153	2.73
34	A	1190	1128	2.25
35	A	1108	1051	0.56
36	A	1076	1020	0.52
37	A	1042	988	0.19
38	A	990	939	3.63
39	A	982	931	0.78
40	A	940	891	2.25
41	A	920	873	0.66
42	A	875	830	1.39
43	A	835	792	0.68
44	A	752	713	3.35
45	A	449	426	0.05
46	A	442	419	0.23
47	A	380	361	0.13
48	A	322	305	0.02
49	A	261	248	0.00
50	A	252	239	0.00
51	A	233	221	0.02
52	A	180	171	0.02
53	A	115	109	0.01
54	A	81	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41988.1 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 39817.3 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 mPW1PW91/6-31G*

A	B	C
0.22171	0.05710	0.04910

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.829	-0.215	0.147
H2	3.664	0.408	-0.188
H3	2.887	-0.290	1.238
H4	2.979	-1.220	-0.261
C5	-1.439	1.372	0.194
H6	-0.729	2.140	-0.127
H7	-2.431	1.674	-0.159
H8	-1.463	1.375	1.290
C9	1.489	0.364	-0.295
H10	1.392	1.384	0.094
H11	1.470	0.451	-1.389
C12	0.303	-0.484	0.162
H13	0.288	-0.526	1.261
C14	-1.069	-0.014	-0.335
H15	-1.023	0.044	-1.433
C16	-2.148	-1.031	0.035
H17	-1.917	-2.023	-0.367
H18	-2.235	-1.126	1.124
H19	-3.128	-0.731	-0.350
H20	0.461	-1.517	-0.177

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		1.0943	1.0953	1.0954	4.5538	4.2756	5.5971	4.7170	1.5250	2.1501	2.1558	2.5402	2.7917	3.9329	4.1716	5.0443	5.1047	5.2376	5.9996	2.7213
H2	1.0943		1.7677	1.7679	5.2079	4.7233	6.2257	5.4226	2.1788	2.4890	2.5020	3.4951	3.7907	4.7546	4.8640	5.9917	6.0904	6.2355	6.8890	3.7368
H3	1.0953	1.7677		1.7662	4.7504	4.5654	5.8382	4.6572	2.1748	2.5187	3.0750	2.8054	2.6091	4.2661	4.7469	5.2287	5.3529	5.1910	6.2362	3.0641
H4	1.0954	1.7679	1.7662		5.1430	5.0063	6.1366	5.3730	2.1754	3.0705	2.5187	2.8079	3.1683	4.2252	4.3583	5.1391	4.9629	5.3962	6.1273	2.5368
C5	4.5538	5.2079	4.7504	5.1430		1.0937	1.0949	1.0967	3.1349	2.8333	3.4376	2.5454	2.7797	1.5286	2.1405	2.5099	3.4737	2.7820	2.7516	3.4776
H6	4.2756	4.7233	4.5654	5.0063	1.0937		1.7647	1.7695	2.8465	2.2631	3.0468	2.8339	3.1734	2.1900	2.4867	3.4771	4.3353	3.8077	3.7477	3.8458
H7	5.5971	6.2257	5.8382	6.1366	1.0949	1.7647		1.7681	4.1351	3.8427	4.2694	3.4973	3.7749	2.1754	2.5021	2.7260	3.7376	3.0856	2.5111	4.3062
H8	4.7170	5.4226	4.6572	5.3730	1.0967	1.7695	1.7681		3.4989	3.0952	4.0781	2.8005	2.5847	2.1735	3.0623	2.7981	3.8072	2.6226	3.1463	3.7701
C9	1.5250	2.1788	2.1748	2.1754	3.1349	2.8465	4.1351	3.4989		1.0962	1.0981	1.5270	2.1569	2.5858	2.7764	3.9085	4.1593	4.2544	4.7448	2.1459
H10	2.1501	2.4890	2.5187	3.0705	2.8333	2.2631	3.8427	3.0952	1.0962		1.7542	2.1632	2.4960	2.8631	3.1565	4.2856	4.7719	4.5300	5.0104	3.0586
H11	2.1558	2.5020	3.0750	2.5187	3.4376	3.0468	4.2694	4.0781	1.0981	1.7542		2.1540	3.0615	2.7881	2.5268	4.1607	4.3169	4.7467	4.8596	2.5213
C12	2.5402	3.4951	2.8054	2.8079	2.5454	2.8339	3.4973	2.8005	1.5270	2.1632	2.1540		1.0999	1.5333	2.1403	2.5142	2.7527	2.7896	3.4776	1.0988
H13	2.7917	3.7907	2.6091	3.1683	2.7797	3.1734	3.7749	2.5847	2.1569	2.4960	3.0615	1.0999		2.1572	3.0499	2.7731	3.1229	2.5975	3.7825	1.7545
C14	3.9329	4.7546	4.2661	4.2252	1.5286	2.1900	2.1754	2.1735	2.5858	2.8631	2.7881	1.5333	2.1572		1.1000	1.5281	2.1809	2.1743	2.1802	2.1509
H15	4.1716	4.8640	4.7469	4.3583	2.1405	2.4867	2.5021	3.0623	2.7764	3.1565	2.5268	2.1403	3.0499	1.1000		2.1390	2.4913	3.0620	2.4903	2.4934
C16	5.0443	5.9917	5.2287	5.1391	2.5099	3.4771	2.7260	2.7981	3.9085	4.2856	4.1607	2.5142	2.7731	1.5281	2.1390		1.0950	1.0963	1.0949	2.6624
H17	5.1047	6.0904	5.3529	4.9629	3.4737	4.3353	3.7376	3.8072	4.1593	4.7719	4.3169	2.7527	3.1229	2.1809	2.4913	1.0950		1.7687	1.7701	2.4390
H18	5.2376	6.2355	5.1910	5.3962	2.7820	3.8077	3.0856	2.6226	4.2544	4.5300	4.7467	2.7896	2.5975	2.1743	3.0620	1.0963	1.7687		1.7681	3.0195
H19	5.9996	6.8890	6.2362	6.1273	2.7516	3.7477	2.5111	3.1463	4.7448	5.0104	4.8596	3.4776	3.7825	2.1802	2.4903	1.0949	1.7701	1.7681		3.6780
H20	2.7213	3.7368	3.0641	2.5368	3.4776	3.8458	4.3062	3.7701	2.1459	3.0586	2.5213	1.0988	1.7545	2.1509	2.4934	2.6624	2.4390	3.0195	3.6780

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	109.133	C1	C9	H11	109.469
C1	C9	C12	112.675	H2	C1	H3	107.664
H2	C1	H4	107.687	H2	C1	C9	111.521
H3	C1	H4	107.457	H3	C1	C9	111.137
H4	C1	C9	111.183	C5	C14	C12	112.472
C5	C14	H15	107.928	C5	C14	C16	110.395
H6	C5	H7	107.473	H6	C5	H8	107.771
H6	C5	C14	112.196	H7	C5	H8	107.556
H7	C5	C14	110.954	H8	C5	C14	110.695
C9	C12	H13	109.305	C9	C12	C14	115.335
C9	C12	H20	108.520	H10	C9	H11	106.149
H10	C9	C12	110.014	H11	C9	C12	109.189
C12	C14	H15	107.602	C12	C14	C16	110.423
H13	C12	C14	108.904	H13	C12	H20	105.875
C14	C12	H20	108.484	C14	C16	H17	111.418
C14	C16	H18	110.806	C14	C16	H19	111.363
H15	C14	C16	107.840	H17	C16	H18	107.635
H17	C16	H19	107.857	H18	C16	H19	107.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.517
2	H	0.169
3	H	0.168
4	H	0.167
5	C	-0.515
6	H	0.171
7	H	0.167
8	H	0.163
9	C	-0.319
10	H	0.165
11	H	0.160
12	C	-0.297
13	H	0.153
14	C	-0.129
15	H	0.155
16	C	-0.513
17	H	0.166
18	H	0.164
19	H	0.166
20	H	0.155

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

	x	y	z	Total
	0.014	0.029	-0.078	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.680	0.041	0.046
y	0.041	-41.357	0.156
z	0.046	0.156	-40.769

Traceless
	x	y	z
x	-0.617	0.041	0.046
y	0.041	-0.132	0.156
z	0.046	0.156	0.749

Polar
3z²-r²	1.499
x²-y²	-0.323
xy	0.041
xz	0.046
yz	0.156

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	251.651
(<r²>)^1/2	15.864

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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