CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-237.049864
Energy at 298.15K	-237.064941
Nuclear repulsion energy	253.915104

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3001	36.75
2	A	3138	2996	28.90
3	A	3135	2993	38.96
4	A	3133	2991	51.27
5	A	3128	2986	51.43
6	A	3123	2982	5.14
7	A	3094	2954	28.85
8	A	3066	2927	11.02
9	A	3054	2916	31.58
10	A	3052	2914	26.26
11	A	3048	2910	52.83
12	A	3047	2909	13.01
13	A	3029	2892	20.78
14	A	3023	2886	5.34
15	A	1514	1445	11.44
16	A	1510	1441	2.31
17	A	1507	1438	2.37
18	A	1502	1434	9.04
19	A	1497	1429	1.18
20	A	1494	1426	0.92
21	A	1489	1422	0.49
22	A	1478	1411	0.11
23	A	1420	1355	3.59
24	A	1413	1349	2.38
25	A	1404	1340	3.27
26	A	1400	1337	6.91
27	A	1373	1311	1.81
28	A	1358	1297	0.47
29	A	1332	1272	0.33
30	A	1299	1240	1.41
31	A	1272	1215	2.50
32	A	1207	1153	0.77
33	A	1203	1149	2.33
34	A	1178	1125	2.21
35	A	1099	1049	0.29
36	A	1067	1019	0.28
37	A	1029	983	0.10
38	A	980	936	3.33
39	A	970	926	0.42
40	A	926	884	1.87
41	A	912	870	0.49
42	A	863	824	1.17
43	A	829	791	0.58
44	A	743	709	3.11
45	A	445	425	0.05
46	A	437	417	0.22
47	A	376	359	0.12
48	A	318	304	0.02
49	A	258	246	0.00
50	A	249	237	0.00
51	A	228	217	0.02
52	A	178	170	0.02
53	A	114	108	0.01
54	A	80	76	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41580.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 39697.1 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(2df,p)

A	B	C
0.22191	0.05717	0.04917

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.827	-0.213	0.148
H2	3.662	0.406	-0.190
H3	2.884	-0.282	1.238
H4	2.977	-1.221	-0.252
C5	-1.440	1.371	0.194
H6	-0.731	2.139	-0.124
H7	-2.430	1.672	-0.159
H8	-1.466	1.374	1.290
C9	1.488	0.362	-0.298
H10	1.391	1.384	0.084
H11	1.469	0.443	-1.392
C12	0.303	-0.482	0.163
H13	0.289	-0.520	1.262
C14	-1.068	-0.013	-0.335
H15	-1.021	0.045	-1.431
C16	-2.145	-1.031	0.034
H17	-1.914	-2.022	-0.369
H18	-2.233	-1.128	1.122
H19	-3.125	-0.733	-0.351
H20	0.460	-1.516	-0.170

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		1.0931	1.0943	1.0944	4.5520	4.2740	5.5937	4.7170	1.5241	2.1491	2.1549	2.5385	2.7886	3.9300	4.1672	5.0403	5.1001	5.2337	5.9949	2.7206
H2	1.0931		1.7659	1.7662	5.2069	4.7232	6.2229	5.4242	2.1776	2.4883	2.5009	3.4926	3.7872	4.7510	4.8581	5.9867	6.0840	6.2313	6.8834	3.7349
H3	1.0943	1.7659		1.7640	4.7457	4.5593	5.8324	4.6546	2.1734	2.5178	3.0731	2.8035	2.6062	4.2623	4.7416	5.2256	5.3506	5.1883	6.2317	3.0633
H4	1.0944	1.7662	1.7640		5.1411	5.0057	6.1336	5.3710	2.1740	3.0685	2.5181	2.8057	3.1635	4.2226	4.3565	5.1339	4.9574	5.3893	6.1221	2.5361
C5	4.5520	5.2069	4.7457	5.1411		1.0925	1.0938	1.0957	3.1356	2.8329	3.4409	2.5439	2.7762	1.5279	2.1389	2.5090	3.4716	2.7814	2.7497	3.4751
H6	4.2740	4.7232	4.5593	5.0057	1.0925		1.7630	1.7676	2.8480	2.2616	3.0536	2.8319	3.1676	2.1887	2.4851	3.4751	4.3324	3.8057	3.7453	3.8443
H7	5.5937	6.2229	5.8324	6.1336	1.0938	1.7630		1.7660	4.1337	3.8398	4.2704	3.4946	3.7711	2.1740	2.5000	2.7250	3.7353	3.0853	2.5100	4.3029
H8	4.7170	5.4242	4.6546	5.3710	1.0957	1.7676	1.7660		3.5022	3.1006	4.0826	2.7997	2.5821	2.1723	3.0600	2.7967	3.8049	2.6222	3.1430	3.7663
C9	1.5241	2.1776	2.1734	2.1740	3.1356	2.8480	4.1337	3.5022		1.0953	1.0971	1.5257	2.1554	2.5834	2.7709	3.9049	4.1539	4.2520	4.7406	2.1445
H10	2.1491	2.4883	2.5178	3.0685	2.8329	2.2616	3.8398	3.1006	1.0953		1.7517	2.1613	2.4957	2.8589	3.1468	4.2824	4.7668	4.5301	5.0057	3.0563
H11	2.1549	2.5009	3.0731	2.5181	3.4409	3.0536	4.2704	4.0826	1.0971	1.7517		2.1522	3.0592	2.7861	2.5218	4.1554	4.3083	4.7424	4.8545	2.5195
C12	2.5385	3.4926	2.8035	2.8057	2.5439	2.8319	3.4946	2.7997	1.5257	2.1613	2.1522		1.0990	1.5319	2.1381	2.5122	2.7508	2.7870	3.4747	1.0977
H13	2.7886	3.7872	2.6062	3.1635	2.7762	3.1676	3.7711	2.5821	2.1554	2.4957	3.0592	1.0990		2.1557	3.0473	2.7737	3.1246	2.5983	3.7812	1.7517
C14	3.9300	4.7510	4.2623	4.2226	1.5279	2.1887	2.1740	2.1723	2.5834	2.8589	2.7861	1.5319	2.1557		1.0990	1.5272	2.1794	2.1728	2.1787	2.1492
H15	4.1672	4.8581	4.7416	4.3565	2.1389	2.4851	2.5000	3.0600	2.7709	3.1468	2.5218	2.1381	3.0473	1.0990		2.1376	2.4896	3.0598	2.4895	2.4940
C16	5.0403	5.9867	5.2256	5.1339	2.5090	3.4751	2.7250	2.7967	3.9049	4.2824	4.1554	2.5122	2.7737	1.5272	2.1376		1.0938	1.0954	1.0938	2.6573
H17	5.1001	6.0840	5.3506	4.9574	3.4716	4.3324	3.7353	3.8049	4.1539	4.7668	4.3083	2.7508	3.1246	2.1794	2.4896	1.0938		1.7667	1.7686	2.4348
H18	5.2337	6.2313	5.1883	5.3893	2.7814	3.8057	3.0853	2.6222	4.2520	4.5301	4.7424	2.7870	2.5983	2.1728	3.0598	1.0954	1.7667		1.7659	3.0115
H19	5.9949	6.8834	6.2317	6.1221	2.7497	3.7453	2.5100	3.1430	4.7406	5.0057	4.8545	3.4747	3.7812	2.1787	2.4895	1.0938	1.7686	1.7659		3.6732
H20	2.7206	3.7349	3.0633	2.5361	3.4751	3.8443	4.3029	3.7663	2.1445	3.0563	2.5195	1.0977	1.7517	2.1492	2.4940	2.6573	2.4348	3.0115	3.6732

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	109.165	C1	C9	H11	109.510
C1	C9	C12	112.680	H2	C1	H3	107.664
H2	C1	H4	107.687	H2	C1	C9	111.556
H3	C1	H4	107.407	H3	C1	C9	111.144
H4	C1	C9	111.187	C5	C14	C12	112.485
C5	C14	H15	107.904	C5	C14	C16	110.416
H6	C5	H7	107.481	H6	C5	H8	107.755
H6	C5	C14	112.214	H7	C5	H8	107.525
H7	C5	C14	110.957	H8	C5	C14	110.710
C9	C12	H13	109.330	C9	C12	C14	115.325
C9	C12	H20	108.558	H10	C9	H11	106.069
H10	C9	C12	110.008	H11	C9	C12	109.192
C12	C14	H15	107.582	C12	C14	C16	110.417
H13	C12	C14	108.930	H13	C12	H20	105.763
C14	C12	H20	108.506	C14	C16	H17	111.433
C14	C16	H18	110.809	C14	C16	H19	111.381
H15	C14	C16	107.854	H17	C16	H18	107.606
H17	C16	H19	107.888	H18	C16	H19	107.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.449
2	H	0.138
3	H	0.139
4	H	0.139
5	C	-0.447
6	H	0.140
7	H	0.137
8	H	0.136
9	C	-0.238
10	H	0.127
11	H	0.123
12	C	-0.209
13	H	0.117
14	C	-0.028
15	H	0.105
16	C	-0.453
17	H	0.136
18	H	0.136
19	H	0.136
20	H	0.117

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

	x	y	z	Total
	0.012	0.027	-0.081	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.645	0.027	0.044
y	0.027	-41.243	0.163
z	0.044	0.163	-40.544

Traceless
	x	y	z
x	-0.752	0.027	0.044
y	0.027	-0.148	0.163
z	0.044	0.163	0.900

Polar
3z²-r²	1.801
x²-y²	-0.402
xy	0.027
xz	0.044
yz	0.163

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

	x	y	z
x	11.396	0.014	0.005
y	0.014	9.579	-0.012
z	0.005	-0.012	8.816

<r²> (average value of r²) Å²

<r²>	251.281
(<r²>)^1/2	15.852

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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(2df,p)

States and conformations

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