CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-236.751832
Energy at 298.15K	-236.766994
HF Energy	-236.490979
Nuclear repulsion energy	253.319626

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	2997	41.98
2	A	3150	2990	35.13
3	A	3147	2987	76.10
4	A	3146	2986	36.37
5	A	3141	2981	59.99
6	A	3135	2976	4.02
7	A	3110	2952	30.60
8	A	3079	2922	15.68
9	A	3074	2918	29.72
10	A	3072	2916	26.82
11	A	3067	2911	36.68
12	A	3064	2909	27.60
13	A	3043	2889	25.51
14	A	3038	2884	5.76
15	A	1563	1483	10.88
16	A	1559	1480	2.23
17	A	1555	1476	2.11
18	A	1551	1472	7.95
19	A	1547	1468	1.22
20	A	1544	1466	1.23
21	A	1541	1462	0.50
22	A	1530	1452	0.11
23	A	1466	1392	3.79
24	A	1460	1386	1.97
25	A	1448	1374	5.13
26	A	1439	1366	1.83
27	A	1407	1335	2.86
28	A	1393	1322	0.69
29	A	1361	1292	0.42
30	A	1332	1264	2.10
31	A	1303	1237	2.21
32	A	1236	1173	0.22
33	A	1223	1161	2.79
34	A	1195	1135	1.91
35	A	1108	1052	0.49
36	A	1075	1020	0.33
37	A	1050	996	0.20
38	A	993	943	1.56
39	A	987	936	1.40
40	A	950	902	1.57
41	A	921	875	0.60
42	A	884	839	0.94
43	A	834	791	0.48
44	A	759	721	2.44
45	A	454	431	0.02
46	A	448	425	0.18
47	A	384	364	0.13
48	A	326	309	0.01
49	A	264	251	0.00
50	A	254	241	0.00
51	A	235	223	0.01
52	A	183	174	0.02
53	A	115	109	0.01
54	A	79	75	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42186.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 40043.2 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 B2PLYP/6-31G*

A	B	C
0.22094	0.05686	0.04890

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.835	-0.216	0.147
H2	3.671	0.406	-0.187
H3	2.891	-0.292	1.238
H4	2.983	-1.221	-0.262
C5	-1.441	1.376	0.194
H6	-0.730	2.142	-0.127
H7	-2.433	1.677	-0.157
H8	-1.462	1.376	1.290
C9	1.492	0.366	-0.295
H10	1.396	1.384	0.096
H11	1.473	0.453	-1.389
C12	0.303	-0.486	0.162
H13	0.288	-0.528	1.260
C14	-1.072	-0.014	-0.337
H15	-1.026	0.043	-1.434
C16	-2.154	-1.032	0.036
H17	-1.924	-2.023	-0.368
H18	-2.238	-1.127	1.125
H19	-3.133	-0.730	-0.348
H20	0.463	-1.517	-0.179

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		1.0939	1.0947	1.0947	4.5633	4.2836	5.6062	4.7237	1.5297	2.1535	2.1594	2.5463	2.7973	3.9423	4.1810	5.0570	5.1172	5.2467	6.0113	2.7255
H2	1.0939		1.7679	1.7683	5.2164	4.7309	6.2341	5.4285	2.1819	2.4920	2.5053	3.5006	3.7957	4.7633	4.8732	6.0038	6.1024	6.2438	6.9001	3.7404
H3	1.0947	1.7679		1.7666	4.7574	4.5714	5.8448	4.6621	2.1770	2.5198	3.0764	2.8087	2.6132	4.2729	4.7533	5.2384	5.3626	5.1976	6.2447	3.0664
H4	1.0947	1.7683	1.7666		5.1499	5.0113	6.1431	5.3773	2.1777	3.0717	2.5201	2.8108	3.1719	4.2313	4.3643	5.1492	4.9736	5.4033	6.1366	2.5390
C5	4.5633	5.2164	4.7574	5.1499		1.0931	1.0945	1.0962	3.1400	2.8385	3.4422	2.5510	2.7836	1.5326	2.1441	2.5164	3.4789	2.7862	2.7557	3.4832
H6	4.2836	4.7309	4.5714	5.0113	1.0931		1.7651	1.7695	2.8494	2.2680	3.0494	2.8378	3.1759	2.1924	2.4895	3.4825	4.3394	3.8108	3.7512	3.8489
H7	5.6062	6.2341	5.8448	6.1431	1.0945	1.7651		1.7685	4.1399	3.8482	4.2742	3.5019	3.7778	2.1776	2.5048	2.7301	3.7406	3.0886	2.5140	4.3111
H8	4.7237	5.4285	4.6621	5.3773	1.0962	1.7695	1.7685		3.5015	3.0979	4.0800	2.8028	2.5862	2.1750	3.0636	2.8017	3.8099	2.6251	3.1483	3.7730
C9	1.5297	2.1819	2.1770	2.1777	3.1400	2.8494	4.1399	3.5015		1.0954	1.0975	1.5314	2.1600	2.5918	2.7824	3.9187	4.1692	4.2610	4.7534	2.1489
H10	2.1535	2.4920	2.5198	3.0717	2.8385	2.2680	3.8482	3.0979	1.0954		1.7547	2.1667	2.4978	2.8692	3.1633	4.2950	4.7804	4.5356	5.0183	3.0605
H11	2.1594	2.5053	3.0764	2.5201	3.4422	3.0494	4.2742	4.0800	1.0975	1.7547		2.1570	3.0632	2.7929	2.5331	4.1704	4.3261	4.7525	4.8683	2.5230
C12	2.5463	3.5006	2.8087	2.8108	2.5510	2.8378	3.5019	2.8028	1.5314	2.1667	2.1570		1.0995	1.5370	2.1434	2.5208	2.7583	2.7927	3.4830	1.0983
H13	2.7973	3.7957	2.6132	3.1719	2.7836	3.1759	3.7778	2.5862	2.1600	2.4978	3.0632	1.0995		2.1597	3.0516	2.7780	3.1276	2.6000	3.7861	1.7555
C14	3.9423	4.7633	4.2729	4.2313	1.5326	2.1924	2.1776	2.1750	2.5918	2.8692	2.7929	1.5370	2.1597		1.0994	1.5323	2.1831	2.1761	2.1825	2.1542
H15	4.1810	4.8732	4.7533	4.3643	2.1441	2.4895	2.5048	3.0636	2.7824	3.1633	2.5331	2.1434	3.0516	1.0994		2.1424	2.4929	3.0633	2.4932	2.4956
C16	5.0570	6.0038	5.2384	5.1492	2.5164	3.4825	2.7301	2.8017	3.9187	4.2950	4.1704	2.5208	2.7780	1.5323	2.1424		1.0945	1.0958	1.0945	2.6701
H17	5.1172	6.1024	5.3626	4.9736	3.4789	4.3394	3.7406	3.8099	4.1692	4.7804	4.3261	2.7583	3.1276	2.1831	2.4929	1.0945		1.7692	1.7704	2.4474
H18	5.2467	6.2438	5.1976	5.4033	2.7862	3.8108	3.0886	2.6251	4.2610	4.5356	4.7525	2.7927	2.6000	2.1761	3.0633	1.0958	1.7692		1.7685	3.0247
H19	6.0113	6.9001	6.2447	6.1366	2.7557	3.7512	2.5140	3.1483	4.7534	5.0183	4.8683	3.4830	3.7861	2.1825	2.4932	1.0945	1.7704	1.7685		3.6851
H20	2.7255	3.7404	3.0664	2.5390	3.4832	3.8489	4.3111	3.7730	2.1489	3.0605	2.5230	1.0983	1.7555	2.1542	2.4956	2.6701	2.4474	3.0247	3.6851

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	109.122	C1	C9	H11	109.464
C1	C9	C12	112.578	H2	C1	H3	107.757
H2	C1	H4	107.788	H2	C1	C9	111.454
H3	C1	H4	107.580	H3	C1	C9	111.015
H4	C1	C9	111.073	C5	C14	C12	112.412
C5	C14	H15	107.967	C5	C14	C16	110.375
H6	C5	H7	107.581	H6	C5	H8	107.855
H6	C5	C14	112.140	H7	C5	H8	107.657
H7	C5	C14	110.864	H8	C5	C14	110.564
C9	C12	H13	109.278	C9	C12	C14	115.276
C9	C12	H20	108.485	H10	C9	H11	106.288
H10	C9	C12	110.037	H11	C9	C12	109.154
C12	C14	H15	107.623	C12	C14	C16	110.428
H13	C12	C14	108.870	H13	C12	H20	106.023
C14	C12	H20	108.509	C14	C16	H17	111.329
C14	C16	H18	110.692	C14	C16	H19	111.283
H15	C14	C16	107.860	H17	C16	H18	107.746
H17	C16	H19	107.942	H18	C16	H19	107.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.460
2	H	0.150
3	H	0.148
4	H	0.148
5	C	-0.461
6	H	0.153
7	H	0.148
8	H	0.144
9	C	-0.278
10	H	0.145
11	H	0.140
12	C	-0.263
13	H	0.134
14	C	-0.103
15	H	0.134
16	C	-0.457
17	H	0.148
18	H	0.145
19	H	0.148
20	H	0.136

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.779	0.016	0.002
y	0.016	9.149	0.006
z	0.002	0.006	8.560

<r²> (average value of r²) Å²

<r²>	252.913
(<r²>)^1/2	15.903

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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