CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-235.726732
Energy at 298.15K	-235.741898
Nuclear repulsion energy	252.770019

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3004	34.51
2	A	3125	2999	66.79
3	A	3123	2996	37.35
4	A	3120	2994	46.12
5	A	3118	2991	29.20
6	A	3111	2985	4.58
7	A	3094	2969	12.53
8	A	3067	2942	9.18
9	A	3051	2927	43.92
10	A	3049	2925	9.96
11	A	3047	2924	24.90
12	A	3042	2918	25.17
13	A	3039	2915	3.73
14	A	3027	2904	9.35
15	A	1569	1506	20.46
16	A	1564	1500	3.28
17	A	1563	1500	5.08
18	A	1561	1498	14.94
19	A	1552	1489	4.00
20	A	1548	1485	0.38
21	A	1545	1483	1.06
22	A	1530	1468	0.38
23	A	1460	1400	11.53
24	A	1455	1396	4.86
25	A	1440	1382	13.61
26	A	1403	1346	2.84
27	A	1391	1335	3.20
28	A	1383	1327	1.49
29	A	1365	1309	0.29
30	A	1336	1282	0.31
31	A	1307	1253	1.48
32	A	1228	1178	1.70
33	A	1216	1166	5.80
34	A	1184	1136	4.08
35	A	1097	1053	3.86
36	A	1064	1021	0.31
37	A	1047	1004	2.18
38	A	990	950	0.62
39	A	978	939	3.35
40	A	958	919	5.05
41	A	914	876	1.59
42	A	890	854	2.01
43	A	827	793	0.95
44	A	761	730	5.86
45	A	451	433	0.22
46	A	444	426	0.41
47	A	384	368	0.13
48	A	324	311	0.07
49	A	262	251	0.00
50	A	251	241	0.01
51	A	231	221	0.02
52	A	182	175	0.06
53	A	116	112	0.01
54	A	81	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41995.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40290.6 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 B3PW91/3-21G*

A	B	C
0.21961	0.05671	0.04891

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.837	-0.214	0.164
H2	3.678	0.396	-0.187
H3	2.867	-0.242	1.261
H4	2.977	-1.237	-0.207
C5	-1.436	1.377	0.204
H6	-0.706	2.137	-0.097
H7	-2.423	1.692	-0.158
H8	-1.469	1.343	1.301
C9	1.493	0.358	-0.324
H10	1.387	1.391	0.033
H11	1.483	0.390	-1.423
C12	0.303	-0.488	0.165
H13	0.284	-0.491	1.266
C14	-1.072	-0.012	-0.351
H15	-1.024	0.047	-1.450
C16	-2.160	-1.030	0.039
H17	-1.931	-2.024	-0.365
H18	-2.224	-1.109	1.133
H19	-3.142	-0.719	-0.340
H20	0.459	-1.528	-0.157

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		1.0966	1.0973	1.0973	4.5596	4.2602	5.6035	4.7176	1.5397	2.1662	2.1709	2.5487	2.7946	3.9477	4.1928	5.0648	5.1277	5.2299	6.0210	2.7358
H2	1.0966		1.7773	1.7773	5.2223	4.7187	6.2374	5.4410	2.1900	2.5074	2.5190	3.5069	3.7974	4.7706	4.8817	6.0144	6.1120	6.2324	6.9123	3.7505
H3	1.0973	1.7773		1.7761	4.7177	4.5027	5.8085	4.6170	2.1813	2.5224	3.0843	2.7994	2.5956	4.2625	4.7511	5.2335	5.3710	5.1662	6.2368	3.0765
H4	1.0973	1.7773	1.7761		5.1454	4.9963	6.1429	5.3566	2.1817	3.0804	2.5208	2.8016	3.1588	4.2323	4.3819	5.1469	4.9733	5.3718	6.1417	2.5347
C5	4.5596	5.2223	4.7177	5.1454		1.0957	1.0973	1.0984	3.1458	2.8286	3.4849	2.5502	2.7523	1.5399	2.1619	2.5194	3.4841	2.7689	2.7570	3.4879
H6	4.2602	4.7187	4.5027	4.9963	1.0957		1.7746	1.7798	2.8379	2.2266	3.0995	2.8246	3.1217	2.1951	2.5101	3.4878	4.3462	3.7890	3.7617	3.8470
H7	5.6035	6.2374	5.8085	6.1429	1.0973	1.7746		1.7783	4.1400	3.8269	4.3073	3.5049	3.7574	2.1829	2.5157	2.7414	3.7537	3.0906	2.5222	4.3214
H8	4.7176	5.4410	4.6170	5.3566	1.0984	1.7798	1.7783		3.5189	3.1255	4.1285	2.7894	2.5368	2.1737	3.0733	2.7753	3.7853	2.5715	3.1217	3.7537
C9	1.5397	2.1900	2.1813	2.1817	3.1458	2.8379	4.1400	3.5189		1.0976	1.0995	1.5398	2.1703	2.5916	2.7751	3.9249	4.1716	4.2532	4.7583	2.1576
H10	2.1662	2.5074	2.5224	3.0804	2.8286	2.2266	3.8269	3.1255	1.0976		1.7694	2.1731	2.5058	2.8573	3.1337	4.2949	4.7785	4.5278	5.0104	3.0691
H11	2.1709	2.5190	3.0843	2.5208	3.4849	3.0995	4.3073	4.1285	1.0995	1.7694		2.1644	3.0730	2.7997	2.5311	4.1747	4.3132	4.7455	4.8778	2.5155
C12	2.5487	3.5069	2.7994	2.8016	2.5502	2.8246	3.5049	2.7894	1.5398	2.1731	2.1644		1.1011	1.5438	2.1576	2.5253	2.7629	2.7761	3.4891	1.1007
H13	2.7946	3.7974	2.5956	3.1588	2.7523	3.1217	3.7574	2.5368	2.1703	2.5058	3.0730	1.1011		2.1641	3.0620	2.7874	3.1496	2.5863	3.7902	1.7705
C14	3.9477	4.7706	4.2625	4.2323	1.5399	2.1951	2.1829	2.1737	2.5916	2.8573	2.7997	1.5438	2.1641		1.1009	1.5405	2.1878	2.1756	2.1873	2.1635
H15	4.1928	4.8817	4.7511	4.3819	2.1619	2.5101	2.5157	3.0733	2.7751	3.1337	2.5311	2.1576	3.0620	1.1009		2.1603	2.5075	3.0732	2.5104	2.5203
C16	5.0648	6.0144	5.2335	5.1469	2.5194	3.4878	2.7414	2.7753	3.9249	4.2949	4.1747	2.5253	2.7874	1.5405	2.1603		1.0973	1.0982	1.0971	2.6737
H17	5.1277	6.1120	5.3710	4.9733	3.4841	4.3462	3.7537	3.7853	4.1716	4.7785	4.3132	2.7629	3.1496	2.1878	2.5075	1.0973		1.7794	1.7799	2.4502
H18	5.2299	6.2324	5.1662	5.3718	2.7689	3.7890	3.0906	2.5715	4.2532	4.5278	4.7455	2.7761	2.5863	2.1756	3.0732	1.0982	1.7794		1.7786	3.0065
H19	6.0210	6.9123	6.2368	6.1417	2.7570	3.7617	2.5222	3.1217	4.7583	5.0104	4.8778	3.4891	3.7902	2.1873	2.5104	1.0971	1.7799	1.7786		3.6952
H20	2.7358	3.7505	3.0765	2.5347	3.4879	3.8470	4.3214	3.7537	2.1576	3.0691	2.5155	1.1007	1.7705	2.1635	2.5203	2.6737	2.4502	3.0065	3.6952

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	109.299	C1	C9	H11	109.557
C1	C9	C12	111.718	H2	C1	H3	108.208
H2	C1	H4	108.212	H2	C1	C9	111.229
H3	C1	H4	108.052	H3	C1	C9	110.504
H4	C1	C9	110.528	C5	C14	C12	111.582
C5	C14	H15	108.759	C5	C14	C16	109.742
H6	C5	H7	108.037	H6	C5	H8	108.420
H6	C5	C14	111.676	H7	C5	H8	108.172
H7	C5	C14	110.610	H8	C5	C14	109.824
C9	C12	H13	109.415	C9	C12	C14	114.382
C9	C12	H20	108.447	H10	C9	H11	107.282
H10	C9	C12	109.834	H11	C9	C12	109.046
C12	C14	H15	108.170	C12	C14	C16	109.920
H13	C12	C14	108.662	H13	C12	H20	107.047
C14	C12	H20	108.638	C14	C16	H17	110.962
C14	C16	H18	109.943	C14	C16	H19	110.926
H15	C14	C16	108.599	H17	C16	H18	108.291
H17	C16	H19	108.409	H18	C16	H19	108.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.613
2	H	0.207
3	H	0.207
4	H	0.206
5	C	-0.589
6	H	0.209
7	H	0.205
8	H	0.202
9	C	-0.436
10	H	0.213
11	H	0.207
12	C	-0.369
13	H	0.200
14	C	-0.290
15	H	0.210
16	C	-0.585
17	H	0.204
18	H	0.203
19	H	0.204
20	H	0.204

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

	x	y	z	Total
	0.009	0.015	-0.040	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.641	0.014	0.021
y	0.014	-41.448	0.133
z	0.021	0.133	-41.052

Traceless
	x	y	z
x	-0.392	0.014	0.021
y	0.014	-0.101	0.133
z	0.021	0.133	0.493

Polar
3z²-r²	0.985
x²-y²	-0.194
xy	0.014
xz	0.021
yz	0.133

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>	252.815
(<r²>)^1/2	15.900

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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