CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-273.125798
Energy at 298.15K	-273.142551
Nuclear repulsion energy	313.918780

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3482	3108	3.29
2	A	3480	3105	5.33
3	A	3478	3103	1.34
4	A	3478	3103	7.87
5	A	3477	3103	2.72
6	A	3476	3102	0.04
7	A	3454	3083	9.53
8	A	3439	3069	0.13
9	A	3431	3062	1.06
10	A	3359	2998	5.42
11	A	3343	2983	12.60
12	A	3334	2975	0.01
13	A	3328	2970	2.02
14	A	3310	2954	2.90
15	A	3309	2953	3.31
16	A	3307	2951	3.63
17	A	1701	1518	2.73
18	A	1697	1515	4.17
19	A	1695	1513	2.16
20	A	1691	1509	3.41
21	A	1691	1509	0.29
22	A	1689	1507	0.83
23	A	1686	1505	0.90
24	A	1675	1494	0.43
25	A	1667	1488	0.07
26	A	1586	1415	0.91
27	A	1580	1410	0.26
28	A	1571	1402	0.91
29	A	1551	1384	0.16
30	A	1518	1355	4.68
31	A	1498	1337	5.82
32	A	1461	1304	0.30
33	A	1437	1283	0.05
34	A	1423	1270	0.28
35	A	1388	1239	11.45
36	A	1363	1217	1.77
37	A	1309	1168	0.92
38	A	1290	1151	6.48
39	A	1257	1121	1.44
40	A	1186	1059	2.99
41	A	1147	1024	0.12
42	A	1132	1010	1.32
43	A	1115	995	0.90
44	A	1052	939	0.15
45	A	1034	922	0.79
46	A	1017	907	2.17
47	A	998	890	2.26
48	A	982	876	1.98
49	A	887	792	1.36
50	A	851	759	0.07
51	A	784	699	7.20
52	A	493	440	0.70
53	A	445	397	0.15
54	A	417	372	0.25
55	A	308	275	0.02
56	A	306	273	0.03
57	A	238	213	0.00
58	A	232	207	0.00
59	A	213	190	0.01
60	A	136	122	0.02
61	A	132	118	0.04
62	A	76	68	0.00
63	A	58	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 52572.6 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 46915.8 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 B3LYP/STO-3G

A	B	C
0.19725	0.03225	0.02937

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.863	-0.917	-0.053
C2	-1.661	0.033	-0.353
C3	-0.333	-0.582	0.212
C4	0.955	0.187	-0.223
C5	2.254	-0.513	0.287
C6	3.542	0.249	-0.138
C7	-1.941	1.457	0.222
H8	-3.795	-0.507	-0.472
H9	-2.692	-1.911	-0.494
H10	-2.998	-1.040	1.033
H11	-1.559	0.119	-1.452
H12	-0.387	-0.611	1.314
H13	-0.256	-1.626	-0.139
H14	0.986	0.253	-1.325
H15	0.926	1.218	0.168
H16	2.219	-0.587	1.388
H17	2.291	-1.543	-0.108
H18	4.440	-0.269	0.235
H19	3.612	0.314	-1.235
H20	3.540	1.272	0.267
H21	-2.026	1.421	1.319
H22	-1.133	2.156	-0.040
H23	-2.884	1.855	-0.184

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5620	2.5665	3.9781	5.1445	6.5115	2.5624	1.1008	1.1008	1.1009	2.1758	2.8445	2.7037	4.2199	4.3546	5.2931	5.1928	7.3373	6.6964	6.7751	2.8377	3.5271	2.7752
C2	1.5620		1.5690	2.6235	4.0044	5.2122	1.5610	2.2045	2.2052	2.2047	1.1069	2.1946	2.1853	2.8285	2.8920	4.2979	4.2623	6.1363	5.3535	5.3826	2.2035	2.2096	2.2001
C3	2.5665	1.5690		1.5609	2.5887	3.9784	2.5971	3.5298	2.7981	2.8265	2.1822	1.1042	1.1042	2.1900	2.1962	2.8100	2.8128	4.7826	4.2957	4.2942	2.8473	2.8637	3.5498
C4	3.9781	2.6235	1.5609		1.5612	2.5897	3.1935	4.8065	4.2154	4.3251	2.7988	2.1908	2.1813	1.1041	1.1030	2.1889	2.1891	3.5441	2.8461	2.8468	3.5760	2.8762	4.1856
C5	5.1445	4.0044	2.5887	1.5612		1.5560	4.6352	6.0962	5.1984	5.3309	4.2380	2.8358	2.7781	2.1888	2.1851	1.1041	1.1041	2.1999	2.2007	2.2006	4.8090	4.3250	5.6767
C6	6.5115	5.2122	3.9784	2.5897	1.5560		5.6264	7.3836	6.6072	6.7683	5.2692	4.2768	4.2356	2.8179	2.8070	2.1858	2.1860	1.1009	1.1008	1.1008	5.8741	5.0505	6.6238
C7	2.5624	1.5610	2.5971	3.1935	4.6352	5.6264		2.7891	3.5246	2.8305	2.1768	2.8080	3.5326	3.5230	2.8770	4.7796	5.1987	6.6099	5.8536	5.4845	1.1009	1.0999	1.1008
H8	1.1008	2.2045	3.5298	4.8065	6.0962	7.3836	2.7891		1.7854	1.7844	2.5203	3.8485	3.7268	4.9157	5.0663	6.2957	6.1844	8.2682	7.4910	7.5840	3.1713	3.7902	2.5480
H9	1.1008	2.2052	2.7981	4.2154	5.1984	6.6072	3.5246	1.7854		1.7846	2.5146	3.2043	2.4783	4.3475	4.8281	5.4234	5.0114	7.3542	6.7255	7.0392	3.8517	4.3792	3.7833
H10	1.1009	2.2047	2.8265	4.3251	5.3309	6.7683	2.8305	1.7844	1.7846		3.0967	2.6605	3.0394	4.8068	4.6088	5.2490	5.4344	7.5200	7.1181	6.9772	2.6616	3.8529	3.1421
H11	2.1758	1.1069	2.1822	2.7988	4.2380	5.2692	2.1768	2.5203	2.5146	3.0967		3.0911	2.5436	2.5519	3.1624	4.7788	4.4039	6.2431	5.1789	5.5032	3.0970	2.5143	2.5246
H12	2.8445	2.1946	1.1042	2.1908	2.8358	4.2768	2.8080	3.8485	3.2043	2.6605	3.0911		1.7769	3.0977	2.5265	2.6079	3.1728	4.9580	4.8318	4.4799	2.6108	3.1700	3.8153
H13	2.7037	2.1853	1.1042	2.1813	2.7781	4.2356	3.5326	3.7268	2.4783	3.0394	2.5436	1.7769		2.5457	3.0946	3.0880	2.5484	4.9018	4.4635	4.7932	3.8141	3.8841	4.3619
H14	4.2199	2.8285	2.1900	1.1041	2.1888	2.8179	3.5230	4.9157	4.3475	4.8068	2.5519	3.0977	2.5457		1.7778	3.0956	2.5319	3.8248	2.6278	3.1773	4.1747	3.1245	4.3409
H15	4.3546	2.8920	2.1962	1.1030	2.1851	2.8070	2.8770	5.0663	4.8281	4.6088	3.1624	2.5265	3.0946	1.7778		2.5335	3.0928	3.8160	3.1623	2.6171	3.1748	2.2721	3.8782
H16	5.2931	4.2979	2.8100	2.1889	1.1041	2.1858	4.7796	6.2957	5.4234	5.2490	4.7788	2.6079	3.0880	3.0956	2.5335		1.7772	2.5220	3.1031	2.5410	4.6968	4.5610	5.8713
H17	5.1928	4.2623	2.8128	2.1891	1.1041	2.1860	5.1987	6.1844	5.0114	5.4344	4.4039	3.1728	2.5484	2.5319	3.0928	1.7772		2.5216	2.5422	3.1031	5.4283	5.0417	6.1915
H18	7.3373	6.1363	4.7826	3.5441	2.1999	1.1009	6.6099	8.2682	7.3542	7.5200	6.2431	4.9580	4.9018	3.8248	3.8160	2.5220	2.5216		1.7845	1.7844	6.7702	6.0836	7.6365
H19	6.6964	5.3535	4.2957	2.8461	2.2007	1.1008	5.8536	7.4910	6.7255	7.1181	5.1789	4.8318	4.4635	2.6278	3.1623	3.1031	2.5422	1.7845		1.7834	6.2877	5.2284	6.7581
H20	6.7751	5.3826	4.2942	2.8468	2.2006	1.1008	5.4845	7.5840	7.0392	6.9772	5.5032	4.4799	4.7932	3.1773	2.6171	2.5410	3.1031	1.7844	1.7834		5.6667	4.7662	6.4661
H21	2.8377	2.2035	2.8473	3.5760	4.8090	5.8741	1.1009	3.1713	3.8517	2.6616	3.0970	2.6108	3.8141	4.1747	3.1748	4.6968	5.4283	6.7702	6.2877	5.6667		1.7849	1.7841
H22	3.5271	2.2096	2.8637	2.8762	4.3250	5.0505	1.0999	3.7902	4.3792	3.8529	2.5143	3.1700	3.8841	3.1245	2.2721	4.5610	5.0417	6.0836	5.2284	4.7662	1.7849		1.7822
H23	2.7752	2.2001	3.5498	4.1856	5.6767	6.6238	1.1008	2.5480	3.7833	3.1421	2.5246	3.8153	4.3619	4.3409	3.8782	5.8713	6.1915	7.6365	6.7581	6.4661	1.7841	1.7822

picture of 2-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.110	C1	C2	C7	110.269
C1	C2	H11	108.008	C2	C1	H8	110.568
C2	C1	H9	110.633	C2	C1	H10	110.583
C2	C3	C4	113.903	C2	C3	H12	109.126
C2	C3	H13	108.415	C2	C7	H21	110.555
C2	C7	H22	111.093	C2	C7	H23	110.293
C3	C2	C7	112.146	C3	C2	H11	108.026
C3	C4	C5	112.023	C3	C4	H14	109.327
C3	C4	H15	109.865	C4	C3	H12	109.384
C4	C3	H13	108.646	C4	C5	C6	112.358
C4	C5	H16	109.226	C4	C5	H17	109.241
C5	C4	H14	109.211	C5	C4	H15	108.990
C5	C6	H18	110.615	C5	C6	H19	110.687
C5	C6	H20	110.679	C6	C5	H16	109.334
C6	C5	H17	109.353	C7	C2	H11	108.148
H8	C1	H9	108.384	H8	C1	H10	108.284
H9	C1	H10	108.307	H12	C3	H13	107.147
H14	C4	H15	107.308	H16	C5	H17	107.192
H18	C6	H19	108.285	H18	C6	H20	108.284
H19	C6	H20	108.201	H21	C7	H22	108.392
H21	C7	H23	108.260	H22	C7	H23	108.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.042
3	C	-0.131
4	C	-0.131
5	C	-0.127
6	C	-0.218
7	C	-0.219
8	H	0.070
9	H	0.070
10	H	0.069
11	H	0.064
12	H	0.064
13	H	0.065
14	H	0.065
15	H	0.066
16	H	0.066
17	H	0.066
18	H	0.071
19	H	0.070
20	H	0.070
21	H	0.069
22	H	0.071
23	H	0.070

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

	x	y	z	Total
	0.003	-0.017	-0.013	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.418	-0.162	0.099
y	-0.162	-44.981	0.111
z	0.099	0.111	-44.475

Traceless
	x	y	z
x	-0.690	-0.162	0.099
y	-0.162	-0.035	0.111
z	0.099	0.111	0.725

Polar
3z²-r²	1.449
x²-y²	-0.437
xy	-0.162
xz	0.099
yz	0.111

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

	x	y	z
x	6.826	0.016	0.023
y	0.016	5.553	0.019
z	0.023	0.019	5.252

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₆ (2-methylhexane)

using model chemistry: B3LYP/STO-3G

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 C7H16 (2-methylhexane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₇H₁₆ (2-methylhexane)