CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-276.398468
Energy at 298.15K	-276.415686
Nuclear repulsion energy	317.364983

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2986	40.95
2	A	3110	2979	46.73
3	A	3107	2976	53.41
4	A	3105	2975	78.98
5	A	3102	2972	60.80
6	A	3096	2966	6.03
7	A	3071	2942	67.26
8	A	3048	2920	4.25
9	A	3041	2913	21.74
10	A	3040	2912	38.88
11	A	3037	2910	13.61
12	A	3034	2907	34.74
13	A	3027	2899	61.80
14	A	3016	2890	12.50
15	A	3008	2882	11.53
16	A	3001	2875	6.72
17	A	1543	1478	9.94
18	A	1541	1476	2.64
19	A	1535	1471	2.95
20	A	1530	1466	1.05
21	A	1530	1466	5.12
22	A	1525	1461	1.82
23	A	1520	1457	0.70
24	A	1517	1453	0.40
25	A	1509	1446	0.16
26	A	1449	1388	3.32
27	A	1441	1380	1.67
28	A	1430	1370	4.74
29	A	1423	1363	0.61
30	A	1401	1342	4.82
31	A	1388	1330	3.72
32	A	1357	1300	0.20
33	A	1348	1291	0.30
34	A	1332	1276	0.52
35	A	1294	1240	3.66
36	A	1267	1214	1.63
37	A	1217	1166	0.11
38	A	1204	1154	3.85
39	A	1175	1125	1.35
40	A	1099	1053	2.31
41	A	1073	1028	0.13
42	A	1053	1008	0.48
43	A	1036	992	0.68
44	A	975	934	0.08
45	A	959	918	0.26
46	A	938	899	1.49
47	A	924	885	1.91
48	A	910	872	1.35
49	A	830	795	0.74
50	A	794	760	0.17
51	A	742	711	3.02
52	A	479	459	0.31
53	A	435	417	0.05
54	A	410	392	0.07
55	A	305	292	0.02
56	A	300	287	0.02
57	A	255	244	0.00
58	A	246	235	0.00
59	A	229	219	0.01
60	A	143	137	0.01
61	A	129	123	0.01
62	A	84	81	0.01
63	A	60	57	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47919.2 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 45906.6 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 B3LYPultrafine/6-31G*

A	B	C
0.20266	0.03295	0.02999

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.826	-0.907	-0.045
C2	-1.646	0.031	-0.344
C3	-0.331	-0.567	0.192
C4	0.946	0.187	-0.206
C5	2.230	-0.507	0.269
C6	3.505	0.244	-0.127
C7	-1.924	1.437	0.211
H8	-3.763	-0.514	-0.458
H9	-2.663	-1.904	-0.473
H10	-2.965	-1.029	1.037
H11	-1.552	0.114	-1.438
H12	-0.389	-0.631	1.290
H13	-0.250	-1.604	-0.166
H14	0.978	0.294	-1.301
H15	0.924	1.207	0.200
H16	2.196	-0.621	1.362
H17	2.263	-1.527	-0.141
H18	4.403	-0.277	0.226
H19	3.585	0.343	-1.217
H20	3.518	1.255	0.298
H21	-2.000	1.415	1.307
H22	-1.136	2.149	-0.054
H23	-2.870	1.832	-0.178

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		1.5363	2.5293	3.9301	5.0809	6.4351	2.5244	1.0966	1.0967	1.0980	2.1455	2.7922	2.6714	4.1816	4.3118	5.2233	5.1272	7.2611	6.6353	6.7108	2.8113	3.4923	2.7423
C2	1.5363		1.5417	2.6006	3.9611	5.1605	1.5365	2.1881	2.1894	2.1840	1.1014	2.1654	2.1582	2.8056	2.8785	4.2547	4.2135	6.0840	5.3125	5.3461	2.1827	2.1976	2.1833
C3	2.5293	1.5417		1.5349	2.5622	3.9335	2.5605	3.4933	2.7689	2.8051	2.1480	1.1013	1.1001	2.1640	2.1734	2.7851	2.7854	4.7425	4.2593	4.2595	2.8210	2.8440	3.5131
C4	3.9301	2.6006	1.5349		1.5348	2.5612	3.1582	4.7668	4.1787	4.2800	2.7865	2.1651	2.1537	1.1007	1.0987	2.1620	2.1624	3.5147	2.8301	2.8304	3.5317	2.8649	4.1557
C5	5.0809	3.9611	2.5622	1.5348		1.5321	4.5868	6.0361	5.1415	5.2773	4.1957	2.8136	2.7459	2.1619	2.1565	1.0994	1.0994	2.1858	2.1830	2.1832	4.7604	4.2999	5.6287
C6	6.4351	5.1605	3.9335	2.5612	1.5321		5.5692	7.3145	6.5401	6.6963	5.2263	4.2352	4.1852	2.7871	2.7745	2.1627	2.1630	1.0961	1.0971	1.0971	5.8078	5.0175	6.5705
C7	2.5244	1.5365	2.5605	3.1582	4.5868	5.5692		2.7625	3.4889	2.8008	2.1470	2.7920	3.4921	3.4660	2.8575	4.7475	5.1421	6.5551	5.7950	5.4459	1.0983	1.0953	1.0966
H8	1.0966	2.1881	3.4933	4.7668	6.0361	7.3145	2.7625		1.7725	1.7706	2.4979	3.8011	3.6897	4.8820	5.0357	6.2314	6.1183	8.1974	7.4357	7.5303	3.1531	3.7621	2.5249
H9	1.0967	2.1894	2.7689	4.1787	5.1415	6.5401	3.4889	1.7725		1.7713	2.4967	3.1461	2.4508	4.3323	4.7954	5.3499	4.9511	7.2841	6.6805	6.9837	3.8239	4.3511	3.7527
H10	1.0980	2.1840	2.8051	4.2800	5.2773	6.6963	2.8008	1.7706	1.7713		3.0705	2.6190	3.0253	4.7711	4.5638	5.1879	5.3824	7.4508	7.0613	6.9133	2.6416	3.8259	3.1092
H11	2.1455	1.1014	2.1480	2.7865	4.1957	5.2263	2.1470	2.4979	2.4967	3.0705		3.0578	2.5034	2.5403	3.1641	4.7363	4.3510	6.1957	5.1469	5.4796	3.0706	2.4962	2.5054
H12	2.7922	2.1654	1.1013	2.1651	2.8136	4.2352	2.7920	3.8011	3.1461	2.6190	3.0578		1.7569	3.0718	2.5084	2.5864	3.1439	4.9215	4.7981	4.4502	2.6039	3.1771	3.7915
H13	2.6714	2.1582	1.1001	2.1537	2.7459	4.1852	3.4921	3.6897	2.4508	3.0253	2.5034	1.7569		2.5298	3.0688	3.0469	2.5140	4.8542	4.4271	4.7525	3.7879	3.8583	4.3214
H14	4.1816	2.8056	2.1640	1.1007	2.1619	2.7871	3.4660	4.8820	4.3323	4.7711	2.5403	3.0718	2.5298		1.7573	3.0680	2.5128	3.7933	2.6086	3.1515	4.1135	3.0759	4.2933
H15	4.3118	2.8785	2.1734	1.0987	2.1565	2.7745	2.8575	5.0357	4.7954	4.5638	3.1641	2.5084	3.0688	1.7573		2.5127	3.0637	3.7824	3.1355	2.5963	3.1331	2.2791	3.8639
H16	5.2233	4.2547	2.7851	2.1620	1.0994	2.1627	4.7475	6.2314	5.3499	5.1879	4.7363	2.5864	3.0469	3.0680	2.5127		1.7559	2.5056	3.0831	2.5294	4.6643	4.5590	5.8360
H17	5.1272	4.2135	2.7854	2.1624	1.0994	2.1630	5.1421	6.1183	4.9511	5.3824	4.3510	3.1439	2.5140	2.5128	3.0637	1.7559		2.5054	2.5301	3.0834	5.3779	5.0074	6.1346
H18	7.2611	6.0840	4.7425	3.5147	2.1858	1.0961	6.5551	8.1974	7.2841	7.4508	6.1957	4.9215	4.8542	3.7933	3.7824	2.5056	2.5054		1.7706	1.7705	6.7100	6.0533	7.5835
H19	6.6353	5.3125	4.2593	2.8301	2.1830	1.0971	5.7950	7.4357	6.6805	7.0613	5.1469	4.7981	4.4271	2.6086	3.1355	3.0831	2.5301	1.7706		1.7692	6.2209	5.1860	6.7053
H20	6.7108	5.3461	4.2595	2.8304	2.1832	1.0971	5.4459	7.5303	6.9837	6.9133	5.4796	4.4502	4.7525	3.1515	2.5963	2.5294	3.0834	1.7705	1.7692		5.6113	4.7521	6.4320
H21	2.8113	2.1827	2.8210	3.5317	4.7604	5.8078	1.0983	3.1531	3.8239	2.6416	3.0706	2.6039	3.7879	4.1135	3.1331	4.6643	5.3779	6.7100	6.2209	5.6113		1.7714	1.7708
H22	3.4923	2.1976	2.8440	2.8649	4.2999	5.0175	1.0953	3.7621	4.3511	3.8259	2.4962	3.1771	3.8583	3.0759	2.2791	4.5590	5.0074	6.0533	5.1860	4.7521	1.7714		1.7676
H23	2.7423	2.1833	3.5131	4.1557	5.6287	6.5705	1.0966	2.5249	3.7527	3.1092	2.5054	3.7915	4.3214	4.2933	3.8639	5.8360	6.1346	7.5835	6.7053	6.4320	1.7708	1.7676

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	110.513	C1	C2	C7	110.474
C1	C2	H11	107.713	C2	C1	H8	111.319
C2	C1	H9	111.419	C2	C1	H10	110.903
C2	C3	C4	115.400	C2	C3	H12	108.883
C2	C3	H13	108.399	C2	C7	H21	110.776
C2	C7	H22	112.157	C2	C7	H23	110.927
C3	C2	C7	112.574	C3	C2	H11	107.546
C3	C4	C5	113.165	C3	C4	H14	109.276
C3	C4	H15	110.132	C4	C3	H12	109.329
C4	C3	H13	108.515	C4	C5	C6	113.256
C4	C5	H16	109.201	C4	C5	H17	109.234
C5	C4	H14	109.123	C5	C4	H15	108.821
C5	C6	H18	111.465	C5	C6	H19	111.181
C5	C6	H20	111.194	C6	C5	H16	109.439
C6	C5	H17	109.465	C7	C2	H11	107.820
H8	C1	H9	107.832	H8	C1	H10	107.571
H9	C1	H10	107.618	H12	C3	H13	105.893
H14	C4	H15	106.074	H16	C5	H17	105.988
H18	C6	H19	107.668	H18	C6	H20	107.662
H19	C6	H20	107.479	H21	C7	H22	107.715
H21	C7	H23	107.565	H22	C7	H23	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.442
2	C	-0.065
3	C	-0.246
4	C	-0.252
5	C	-0.247
6	C	-0.441
7	C	-0.444
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.119
12	H	0.122
13	H	0.124
14	H	0.125
15	H	0.131
16	H	0.130
17	H	0.130
18	H	0.141
19	H	0.141
20	H	0.141
21	H	0.137
22	H	0.145
23	H	0.139

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

	x	y	z	Total
	0.024	-0.014	-0.049	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.938	-0.283	0.253
y	-0.283	-48.418	0.224
z	0.253	0.224	-47.696

Traceless
	x	y	z
x	-0.881	-0.283	0.253
y	-0.283	-0.101	0.224
z	0.253	0.224	0.982

Polar
3z²-r²	1.964
x²-y²	-0.520
xy	-0.283
xz	0.253
yz	0.224

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

	x	y	z
x	13.216	0.019	0.025
y	0.019	10.615	0.002
z	0.025	0.002	9.962

<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: B3LYPultrafine/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 C7H16 (2-methylhexane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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