CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-237.019510
Energy at 298.15K	-237.034587
Nuclear repulsion energy	253.309471

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3004	40.21
2	A	3129	2999	32.71
3	A	3126	2996	41.12
4	A	3124	2994	60.61
5	A	3120	2990	56.01
6	A	3115	2986	5.58
7	A	3086	2957	32.35
8	A	3058	2931	11.96
9	A	3047	2920	36.19
10	A	3045	2918	27.29
11	A	3040	2914	43.75
12	A	3038	2912	26.41
13	A	3020	2895	23.61
14	A	3014	2889	5.97
15	A	1520	1457	12.44
16	A	1516	1453	2.45
17	A	1513	1451	2.54
18	A	1508	1446	9.43
19	A	1504	1441	1.47
20	A	1501	1438	0.87
21	A	1497	1434	0.50
22	A	1486	1424	0.13
23	A	1426	1367	4.34
24	A	1421	1362	2.90
25	A	1409	1350	6.72
26	A	1406	1347	3.10
27	A	1373	1316	2.06
28	A	1358	1302	0.48
29	A	1332	1277	0.34
30	A	1299	1245	1.13
31	A	1272	1219	2.55
32	A	1205	1154	0.69
33	A	1200	1150	2.82
34	A	1175	1126	2.35
35	A	1093	1048	0.54
36	A	1062	1018	0.50
37	A	1030	987	0.19
38	A	977	936	3.55
39	A	969	928	0.80
40	A	929	890	2.30
41	A	909	871	0.62
42	A	865	829	1.36
43	A	825	791	0.67
44	A	745	714	3.40
45	A	446	427	0.05
46	A	439	421	0.24
47	A	378	363	0.13
48	A	319	306	0.02
49	A	259	249	0.00
50	A	250	240	0.01
51	A	231	221	0.02
52	A	179	172	0.02
53	A	115	110	0.01
54	A	81	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41558.2 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 39829.4 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 B3PW91/6-31G**

A	B	C
0.22100	0.05683	0.04889

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.835	-0.213	0.148
H2	3.671	0.407	-0.191
H3	2.895	-0.280	1.240
H4	2.988	-1.223	-0.251
C5	-1.444	1.375	0.194
H6	-0.732	2.143	-0.123
H7	-2.434	1.678	-0.163
H8	-1.473	1.379	1.291
C9	1.493	0.361	-0.298
H10	1.396	1.385	0.083
H11	1.475	0.441	-1.394
C12	0.304	-0.483	0.163
H13	0.290	-0.523	1.263
C14	-1.072	-0.013	-0.334
H15	-1.025	0.045	-1.433
C16	-2.152	-1.034	0.035
H17	-1.920	-2.025	-0.369
H18	-2.241	-1.132	1.123
H19	-3.132	-0.735	-0.351
H20	0.460	-1.518	-0.172

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		1.0948	1.0959	1.0960	4.5651	4.2844	5.6076	4.7333	1.5272	2.1525	2.1581	2.5462	2.7958	3.9419	4.1797	5.0554	5.1157	5.2502	6.0112	2.7293
H2	1.0948		1.7679	1.7683	5.2201	4.7337	6.2363	5.4408	2.1815	2.4917	2.5040	3.5011	3.7960	4.7635	4.8709	6.0025	6.1003	6.2489	6.9002	3.7444
H3	1.0959	1.7679		1.7666	4.7602	4.5702	5.8483	4.6724	2.1780	2.5222	3.0782	2.8133	2.6156	4.2758	4.7555	5.2427	5.3686	5.2070	6.2500	3.0751
H4	1.0960	1.7683	1.7666		5.1565	5.0186	6.1501	5.3893	2.1787	3.0738	2.5227	2.8151	3.1716	4.2369	4.3713	5.1510	4.9751	5.4073	6.1404	2.5467
C5	4.5651	5.2201	4.7602	5.1565		1.0942	1.0954	1.0972	3.1456	2.8421	3.4517	2.5509	2.7844	1.5312	2.1427	2.5153	3.4794	2.7895	2.7563	3.4828
H6	4.2844	4.7337	4.5702	5.0186	1.0942		1.7649	1.7698	2.8560	2.2684	3.0633	2.8375	3.1741	2.1930	2.4907	3.4829	4.3414	3.8149	3.7540	3.8510
H7	5.6076	6.2363	5.8483	6.1501	1.0954	1.7649		1.7684	4.1441	3.8492	4.2810	3.5032	3.7817	2.1785	2.5030	2.7333	3.7444	3.0961	2.5185	4.3119
H8	4.7333	5.4408	4.6724	5.3893	1.0972	1.7698	1.7684		3.5151	3.1130	4.0960	2.8096	2.5935	2.1769	3.0655	2.8031	3.8136	2.6304	3.1490	3.7774
C9	1.5272	2.1815	2.1780	2.1787	3.1456	2.8560	4.1441	3.5151		1.0970	1.0989	1.5294	2.1597	2.5918	2.7796	3.9161	4.1652	4.2648	4.7531	2.1483
H10	2.1525	2.4917	2.5222	3.0738	2.8421	2.2684	3.8492	3.1130	1.0970		1.7544	2.1657	2.5015	2.8667	3.1550	4.2939	4.7786	4.5437	5.0185	3.0615
H11	2.1581	2.5040	3.0782	2.5227	3.4517	3.0633	4.2810	4.0960	1.0989	1.7544		2.1564	3.0646	2.7954	2.5315	4.1672	4.3198	4.7558	4.8675	2.5225
C12	2.5462	3.5011	2.8133	2.8151	2.5509	2.8375	3.5032	2.8096	1.5294	2.1657	2.1564		1.1007	1.5361	2.1426	2.5195	2.7585	2.7960	3.4832	1.0994
H13	2.7958	3.7960	2.6156	3.1716	2.7844	3.1741	3.7817	2.5935	2.1597	2.5015	3.0646	1.1007		2.1601	3.0528	2.7809	3.1322	2.6073	3.7902	1.7547
C14	3.9419	4.7635	4.2758	4.2369	1.5312	2.1930	2.1785	2.1769	2.5918	2.8667	2.7954	1.5361	2.1601		1.1010	1.5307	2.1841	2.1777	2.1832	2.1534
H15	4.1797	4.8709	4.7555	4.3713	2.1427	2.4907	2.5030	3.0655	2.7796	3.1550	2.5315	2.1426	3.0528	1.1010		2.1411	2.4934	3.0652	2.4932	2.4975
C16	5.0554	6.0025	5.2427	5.1510	2.5153	3.4829	2.7333	2.8031	3.9161	4.2939	4.1672	2.5195	2.7809	1.5307	2.1411		1.0955	1.0969	1.0954	2.6640
H17	5.1157	6.1003	5.3686	4.9751	3.4794	4.3414	3.7444	3.8136	4.1652	4.7786	4.3198	2.7585	3.1322	2.1841	2.4934	1.0955		1.7691	1.7704	2.4416
H18	5.2502	6.2489	5.2070	5.4073	2.7895	3.8149	3.0961	2.6304	4.2648	4.5437	4.7558	2.7960	2.6073	2.1777	3.0652	1.0969	1.7691		1.7684	3.0202
H19	6.0112	6.9002	6.2500	6.1404	2.7563	3.7540	2.5185	3.1490	4.7531	5.0185	4.8675	3.4832	3.7902	2.1832	2.4932	1.0954	1.7704	1.7684		3.6808
H20	2.7293	3.7444	3.0751	2.5467	3.4828	3.8510	4.3119	3.7774	2.1483	3.0615	2.5225	1.0994	1.7547	2.1534	2.4975	2.6640	2.4416	3.0202	3.6808

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	109.116	C1	C9	H11	109.450
C1	C9	C12	112.821	H2	C1	H3	107.610
H2	C1	H4	107.635	H2	C1	C9	111.541
H3	C1	H4	107.407	H3	C1	C9	111.199
H4	C1	C9	111.248	C5	C14	C12	112.539
C5	C14	H15	107.862	C5	C14	C16	110.465
H6	C5	H7	107.420	H6	C5	H8	107.730
H6	C5	C14	112.228	H7	C5	H8	107.519
H7	C5	C14	110.988	H8	C5	C14	110.752
C9	C12	H13	109.316	C9	C12	C14	115.444
C9	C12	H20	108.504	H10	C9	H11	106.056
H10	C9	C12	110.002	H11	C9	C12	109.170
C12	C14	H15	107.533	C12	C14	C16	110.477
H13	C12	C14	108.895	H13	C12	H20	105.797
C14	C12	H20	108.450	C14	C16	H17	111.456
C14	C16	H18	110.862	C14	C16	H19	111.392
H15	C14	C16	107.770	H17	C16	H18	107.592
H17	C16	H19	107.816	H18	C16	H19	107.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.389
2	H	0.125
3	H	0.127
4	H	0.126
5	C	-0.376
6	H	0.126
7	H	0.123
8	H	0.122
9	C	-0.238
10	H	0.123
11	H	0.119
12	C	-0.204
13	H	0.111
14	C	-0.110
15	H	0.115
16	C	-0.377
17	H	0.123
18	H	0.123
19	H	0.122
20	H	0.112

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

	x	y	z	Total
	0.013	0.027	-0.069	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.602	0.036	0.040
y	0.036	-41.331	0.139
z	0.040	0.139	-40.819

Traceless
	x	y	z
x	-0.527	0.036	0.040
y	0.036	-0.120	0.139
z	0.040	0.139	0.647

Polar
3z²-r²	1.294
x²-y²	-0.271
xy	0.036
xz	0.040
yz	0.139

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>	252.608
(<r²>)^1/2	15.894

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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