CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-237.089114
Energy at 298.15K	-237.104222
Nuclear repulsion energy	254.017629

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	2994	41.83
2	A	3123	2988	36.87
3	A	3121	2986	43.54
4	A	3118	2983	72.17
5	A	3114	2979	56.62
6	A	3109	2974	6.39
7	A	3082	2949	28.72
8	A	3055	2922	11.88
9	A	3046	2914	34.37
10	A	3044	2912	33.43
11	A	3039	2908	56.76
12	A	3039	2907	13.47
13	A	3021	2890	21.57
14	A	3014	2883	4.58
15	A	1514	1448	17.38
16	A	1510	1444	3.52
17	A	1507	1442	3.94
18	A	1502	1437	11.78
19	A	1497	1432	1.79
20	A	1495	1431	1.22
21	A	1490	1426	0.49
22	A	1479	1415	0.18
23	A	1420	1358	5.62
24	A	1415	1354	4.43
25	A	1405	1344	5.33
26	A	1401	1341	8.64
27	A	1373	1314	1.40
28	A	1358	1299	0.41
29	A	1333	1275	0.38
30	A	1301	1244	0.26
31	A	1272	1217	1.64
32	A	1205	1153	1.09
33	A	1202	1150	2.09
34	A	1178	1127	2.22
35	A	1098	1051	0.49
36	A	1066	1020	0.41
37	A	1031	987	0.14
38	A	979	937	3.71
39	A	970	928	0.53
40	A	929	888	2.13
41	A	912	872	0.55
42	A	866	828	1.21
43	A	829	793	0.67
44	A	746	714	3.11
45	A	447	427	0.05
46	A	439	420	0.19
47	A	378	362	0.12
48	A	319	305	0.01
49	A	257	246	0.00
50	A	248	237	0.00
51	A	228	218	0.01
52	A	179	171	0.01
53	A	114	109	0.02
54	A	80	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41511.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39714.5 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 mPW1PW91/6-311G**

A	B	C
0.22217	0.05719	0.04919

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.827	-0.214	0.147
H2	3.661	0.405	-0.191
H3	2.885	-0.281	1.237
H4	2.977	-1.220	-0.253
C5	-1.438	1.371	0.194
H6	-0.729	2.137	-0.124
H7	-2.428	1.673	-0.160
H8	-1.464	1.373	1.288
C9	1.487	0.361	-0.297
H10	1.391	1.382	0.084
H11	1.468	0.441	-1.390
C12	0.302	-0.482	0.163
H13	0.287	-0.519	1.261
C14	-1.068	-0.013	-0.334
H15	-1.021	0.044	-1.430
C16	-2.145	-1.030	0.035
H17	-1.914	-2.020	-0.368
H18	-2.233	-1.126	1.122
H19	-3.124	-0.732	-0.351
H20	0.458	-1.515	-0.171

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		1.0924	1.0936	1.0936	4.5504	4.2712	5.5912	4.7151	1.5236	2.1479	2.1536	2.5387	2.7898	3.9300	4.1665	5.0402	5.0994	5.2331	5.9937	2.7208
H2	1.0924		1.7644	1.7647	5.2042	4.7195	6.2191	5.4215	2.1765	2.4868	2.4996	3.4918	3.7874	4.7500	4.8566	5.9855	6.0823	6.2296	6.8811	3.7340
H3	1.0936	1.7644		1.7634	4.7446	4.5566	5.8305	4.6534	2.1723	2.5159	3.0711	2.8042	2.6086	4.2627	4.7410	5.2261	5.3505	5.1887	6.2313	3.0645
H4	1.0936	1.7647	1.7634		5.1393	5.0024	6.1311	5.3689	2.1730	3.0667	2.5160	2.8061	3.1651	4.2226	4.3555	5.1343	4.9575	5.3895	6.1212	2.5372
C5	4.5504	5.2042	4.7446	5.1393		1.0918	1.0930	1.0950	3.1340	2.8313	3.4384	2.5423	2.7734	1.5272	2.1384	2.5084	3.4701	2.7797	2.7495	3.4725
H6	4.2712	4.7195	4.5566	5.0024	1.0918		1.7615	1.7669	2.8455	2.2596	3.0508	2.8292	3.1639	2.1874	2.4845	3.4737	4.3299	3.8031	3.7443	3.8404
H7	5.5912	6.2191	5.8305	6.1311	1.0930	1.7615		1.7654	4.1312	3.8371	4.2670	3.4926	3.7679	2.1728	2.4989	2.7249	3.7343	3.0843	2.5109	4.2999
H8	4.7151	5.4215	4.6534	5.3689	1.0950	1.7669	1.7654		3.5000	3.0986	4.0796	2.7972	2.5785	2.1704	3.0582	2.7946	3.8018	2.6191	3.1417	3.7632
C9	1.5236	2.1765	2.1723	2.1730	3.1340	2.8455	4.1312	3.5000		1.0944	1.0964	1.5253	2.1547	2.5834	2.7707	3.9044	4.1527	4.2505	4.7392	2.1431
H10	2.1479	2.4868	2.5159	3.0667	2.8313	2.2596	3.8371	3.0986	1.0944		1.7513	2.1599	2.4938	2.8584	3.1466	4.2812	4.7647	4.5276	5.0040	3.0539
H11	2.1536	2.4996	3.0711	2.5160	3.4384	3.0508	4.2670	4.0796	1.0964	1.7513		2.1501	3.0570	2.7848	2.5208	4.1536	4.3058	4.7395	4.8517	2.5158
C12	2.5387	3.4918	2.8042	2.8061	2.5423	2.8292	3.4926	2.7972	1.5253	2.1599	2.1501		1.0984	1.5315	2.1369	2.5118	2.7497	2.7861	3.4734	1.0969
H13	2.7898	3.7874	2.6086	3.1651	2.7734	3.1639	3.7679	2.5785	2.1547	2.4938	3.0570	1.0984		2.1539	3.0449	2.7719	3.1224	2.5962	3.7787	1.7519
C14	3.9300	4.7500	4.2627	4.2226	1.5272	2.1874	2.1728	2.1704	2.5834	2.8584	2.7848	1.5315	2.1539		1.0984	1.5266	2.1779	2.1712	2.1773	2.1475
H15	4.1665	4.8566	4.7410	4.3555	2.1384	2.4845	2.4989	3.0582	2.7707	3.1466	2.5208	2.1369	3.0449	1.0984		2.1365	2.4874	3.0577	2.4876	2.4908
C16	5.0402	5.9855	5.2261	5.1343	2.5084	3.4737	2.7249	2.7946	3.9044	4.2812	4.1536	2.5118	2.7719	1.5266	2.1365		1.0931	1.0947	1.0930	2.6565
H17	5.0994	6.0823	5.3505	4.9575	3.4701	4.3299	3.7343	3.8018	4.1527	4.7647	4.3058	2.7497	3.1224	2.1779	2.4874	1.0931		1.7662	1.7671	2.4337
H18	5.2331	6.2296	5.1887	5.3895	2.7797	3.8031	3.0843	2.6191	4.2505	4.5276	4.7395	2.7861	2.5962	2.1712	3.0577	1.0947	1.7662		1.7654	3.0111
H19	5.9937	6.8811	6.2313	6.1212	2.7495	3.7443	2.5109	3.1417	4.7392	5.0040	4.8517	3.4734	3.7787	2.1773	2.4876	1.0930	1.7671	1.7654		3.6710
H20	2.7208	3.7340	3.0645	2.5372	3.4725	3.8404	4.2999	3.7632	2.1431	3.0539	2.5158	1.0969	1.7519	2.1475	2.4908	2.6565	2.4337	3.0111	3.6710

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	109.157	C1	C9	H11	109.489
C1	C9	C12	112.751	H2	C1	H3	107.641
H2	C1	H4	107.662	H2	C1	C9	111.546
H3	C1	H4	107.463	H3	C1	C9	111.142
H4	C1	C9	111.192	C5	C14	C12	112.436
C5	C14	H15	107.944	C5	C14	C16	110.451
H6	C5	H7	107.465	H6	C5	H8	107.801
H6	C5	C14	112.210	H7	C5	H8	107.578
H7	C5	C14	110.953	H8	C5	C14	110.640
C9	C12	H13	109.343	C9	C12	C14	115.373
C9	C12	H20	108.527	H10	C9	H11	106.147
H10	C9	C12	109.981	H11	C9	C12	109.101
C12	C14	H15	107.544	C12	C14	C16	110.442
H13	C12	C14	108.848	H13	C12	H20	105.886
C14	C12	H20	108.444	C14	C16	H17	111.401
C14	C16	H18	110.765	C14	C16	H19	111.363
H15	C14	C16	107.841	H17	C16	H18	107.665
H17	C16	H19	107.870	H18	C16	H19	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	H	0.120
3	H	0.117
4	H	0.117
5	C	-0.302
6	H	0.122
7	H	0.119
8	H	0.115
9	C	-0.262
10	H	0.127
11	H	0.120
12	C	-0.219
13	H	0.118
14	C	-0.263
15	H	0.129
16	C	-0.301
17	H	0.118
18	H	0.115
19	H	0.118
20	H	0.120

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

	x	y	z	Total
	0.020	0.038	-0.104	0.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.327	0.072	0.062
y	0.072	-42.018	0.196
z	0.062	0.196	-41.402

Traceless
	x	y	z
x	-0.617	0.072	0.062
y	0.072	-0.153	0.196
z	0.062	0.196	0.770

Polar
3z²-r²	1.540
x²-y²	-0.310
xy	0.072
xz	0.062
yz	0.196

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

	x	y	z
x	11.989	0.014	0.015
y	0.014	10.163	-0.044
z	0.015	-0.044	9.342

<r²> (average value of r²) Å²

<r²>	251.632
(<r²>)^1/2	15.863

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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