CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-237.048253
Energy at 298.15K	-237.063360
Nuclear repulsion energy	253.702038

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	2996	39.31
2	A	3141	2990	34.89
3	A	3139	2987	43.03
4	A	3136	2985	61.09
5	A	3132	2981	60.49
6	A	3127	2977	5.94
7	A	3100	2951	30.07
8	A	3072	2923	13.56
9	A	3058	2911	35.94
10	A	3056	2909	34.57
11	A	3052	2905	58.54
12	A	3051	2904	23.21
13	A	3034	2888	24.23
14	A	3028	2882	8.08
15	A	1520	1446	19.31
16	A	1514	1441	3.59
17	A	1512	1439	4.94
18	A	1508	1435	13.19
19	A	1502	1430	2.66
20	A	1501	1428	0.93
21	A	1496	1424	0.55
22	A	1485	1413	0.23
23	A	1427	1358	6.61
24	A	1422	1353	5.33
25	A	1410	1342	7.87
26	A	1408	1340	6.39
27	A	1374	1308	1.65
28	A	1360	1294	0.43
29	A	1333	1269	0.53
30	A	1302	1239	0.37
31	A	1274	1213	1.68
32	A	1207	1148	0.70
33	A	1204	1146	2.03
34	A	1179	1122	2.10
35	A	1100	1047	0.54
36	A	1068	1016	0.39
37	A	1032	983	0.13
38	A	982	934	3.68
39	A	972	925	0.43
40	A	931	886	2.05
41	A	913	869	0.62
42	A	868	826	1.12
43	A	830	790	0.58
44	A	747	711	2.92
45	A	449	428	0.02
46	A	443	421	0.16
47	A	381	363	0.15
48	A	321	306	0.01
49	A	259	247	0.00
50	A	250	238	0.00
51	A	230	219	0.02
52	A	180	171	0.00
53	A	114	109	0.02
54	A	80	76	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41679.2 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 39670.2 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 mPW1PW91/6-31+G**

A	B	C
0.22168	0.05704	0.04906

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.830	-0.215	0.147
H2	3.666	0.407	-0.189
H3	2.888	-0.288	1.237
H4	2.981	-1.220	-0.259
C5	-1.442	1.372	0.193
H6	-0.734	2.141	-0.127
H7	-2.433	1.672	-0.159
H8	-1.465	1.375	1.289
C9	1.490	0.363	-0.295
H10	1.394	1.384	0.092
H11	1.471	0.448	-1.389
C12	0.303	-0.482	0.163
H13	0.288	-0.522	1.261
C14	-1.070	-0.014	-0.335
H15	-1.023	0.044	-1.432
C16	-2.148	-1.032	0.035
H17	-1.916	-2.023	-0.367
H18	-2.236	-1.127	1.123
H19	-3.127	-0.734	-0.351
H20	0.461	-1.515	-0.174

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		1.0936	1.0947	1.0948	4.5574	4.2809	5.6000	4.7202	1.5254	2.1497	2.1557	2.5414	2.7932	3.9349	4.1726	5.0461	5.1054	5.2394	6.0009	2.7218
H2	1.0936		1.7664	1.7667	5.2116	4.7291	6.2288	5.4261	2.1789	2.4884	2.5020	3.4955	3.7913	4.7561	4.8646	5.9929	6.0904	6.2368	6.8899	3.7367
H3	1.0947	1.7664		1.7654	4.7535	4.5697	5.8406	4.6603	2.1748	2.5182	3.0743	2.8066	2.6113	4.2679	4.7476	5.2310	5.3545	5.1937	6.2379	3.0644
H4	1.0948	1.7667	1.7654		5.1462	5.0113	6.1392	5.3754	2.1756	3.0698	2.5182	2.8095	3.1705	4.2272	4.3599	5.1404	4.9636	5.3973	6.1281	2.5384
C5	4.5574	5.2116	4.7535	5.1462		1.0930	1.0943	1.0962	3.1382	2.8378	3.4412	2.5459	2.7781	1.5290	2.1407	2.5109	3.4740	2.7823	2.7522	3.4773
H6	4.2809	4.7291	4.5697	5.0113	1.0930		1.7633	1.7688	2.8515	2.2692	3.0527	2.8349	3.1719	2.1904	2.4869	3.4776	4.3355	3.8077	3.7476	3.8465
H7	5.6000	6.2288	5.8406	6.1392	1.0943	1.7633		1.7672	4.1378	3.8466	4.2727	3.4972	3.7727	2.1754	2.5024	2.7262	3.7373	3.0850	2.5117	4.3053
H8	4.7202	5.4261	4.6603	5.3754	1.0962	1.7688	1.7672		3.5018	3.0999	4.0808	2.8002	2.5823	2.1730	3.0616	2.7986	3.8070	2.6230	3.1467	3.7684
C9	1.5254	2.1789	2.1748	2.1756	3.1382	2.8515	4.1378	3.5018		1.0957	1.0976	1.5271	2.1566	2.5874	2.7768	3.9100	4.1596	4.2558	4.7460	2.1453
H10	2.1497	2.4884	2.5182	3.0698	2.8378	2.2692	3.8466	3.0999	1.0957		1.7539	2.1627	2.4949	2.8649	3.1566	4.2882	4.7730	4.5329	5.0128	3.0574
H11	2.1557	2.5020	3.0743	2.5182	3.4412	3.0527	4.2727	4.0808	1.0976	1.7539		2.1532	3.0605	2.7891	2.5270	4.1610	4.3156	4.7468	4.8598	2.5200
C12	2.5414	3.4955	2.8066	2.8095	2.5459	2.8349	3.4972	2.8002	1.5271	2.1627	2.1532		1.0997	1.5334	2.1399	2.5152	2.7536	2.7901	3.4778	1.0983
H13	2.7932	3.7913	2.6113	3.1705	2.7781	3.1719	3.7727	2.5823	2.1566	2.4949	3.0605	1.0997		2.1562	3.0487	2.7743	3.1248	2.5988	3.7826	1.7543
C14	3.9349	4.7561	4.2679	4.2272	1.5290	2.1904	2.1754	2.1730	2.5874	2.8649	2.7891	1.5334	2.1562		1.0998	1.5286	2.1810	2.1738	2.1801	2.1502
H15	4.1726	4.8646	4.7476	4.3599	2.1407	2.4869	2.5024	3.0616	2.7768	3.1566	2.5270	2.1399	3.0487	1.0998		2.1389	2.4911	3.0612	2.4901	2.4934
C16	5.0461	5.9929	5.2310	5.1404	2.5109	3.4776	2.7262	2.7986	3.9100	4.2882	4.1610	2.5152	2.7743	1.5286	2.1389		1.0944	1.0959	1.0943	2.6613
H17	5.1054	6.0904	5.3545	4.9636	3.4740	4.3355	3.7373	3.8070	4.1596	4.7730	4.3156	2.7536	3.1248	2.1810	2.4911	1.0944		1.7680	1.7689	2.4386
H18	5.2394	6.2368	5.1937	5.3973	2.7823	3.8077	3.0850	2.6230	4.2558	4.5329	4.7468	2.7901	2.5988	2.1738	3.0612	1.0959	1.7680		1.7672	3.0175
H19	6.0009	6.8899	6.2379	6.1281	2.7522	3.7476	2.5117	3.1467	4.7460	5.0128	4.8598	3.4778	3.7826	2.1801	2.4901	1.0943	1.7689	1.7672		3.6765
H20	2.7218	3.7367	3.0644	2.5384	3.4773	3.8465	4.3053	3.7684	2.1453	3.0574	2.5200	1.0983	1.7543	2.1502	2.4934	2.6613	2.4386	3.0175	3.6765

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	109.104	C1	C9	H11	109.452
C1	C9	C12	112.728	H2	C1	H3	107.641
H2	C1	H4	107.665	H2	C1	C9	111.532
H3	C1	H4	107.467	H3	C1	C9	111.139
H4	C1	C9	111.203	C5	C14	C12	112.472
C5	C14	H15	107.923	C5	C14	C16	110.410
H6	C5	H7	107.444	H6	C5	H8	107.790
H6	C5	C14	112.240	H7	C5	H8	107.562
H7	C5	C14	110.956	H8	C5	C14	110.653
C9	C12	H13	109.297	C9	C12	C14	115.433
C9	C12	H20	108.496	H10	C9	H11	106.190
H10	C9	C12	110.006	H11	C9	C12	109.150
C12	C14	H15	107.575	C12	C14	C16	110.455
H13	C12	C14	108.835	H13	C12	H20	105.908
C14	C12	H20	108.449	C14	C16	H17	111.433
C14	C16	H18	110.773	C14	C16	H19	111.372
H15	C14	C16	107.822	H17	C16	H18	107.651
H17	C16	H19	107.846	H18	C16	H19	107.590

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.701
2	H	0.166
3	H	0.165
4	H	0.164
5	C	-0.649
6	H	0.161
7	H	0.161
8	H	0.163
9	C	-0.130
10	H	0.157
11	H	0.160
12	C	-0.504
13	H	0.157
14	C	0.381
15	H	0.152
16	C	-0.638
17	H	0.161
18	H	0.162
19	H	0.162
20	H	0.152

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

	x	y	z	Total
	0.023	0.042	-0.120	0.129
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.600	0.080	0.068
y	0.080	-42.293	0.226
z	0.068	0.226	-41.567

Traceless
	x	y	z
x	-0.670	0.080	0.068
y	0.080	-0.210	0.226
z	0.068	0.226	0.880

Polar
3z²-r²	1.760
x²-y²	-0.306
xy	0.080
xz	0.068
yz	0.226

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>	252.375
(<r²>)^1/2	15.886

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

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

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