CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-276.398468
Energy at 298.15K	-276.415671
Nuclear repulsion energy	317.383486

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2993	40.89
2	A	3110	2987	46.73
3	A	3107	2983	56.80
4	A	3106	2982	77.85
5	A	3102	2979	60.23
6	A	3096	2973	6.12
7	A	3073	2951	65.16
8	A	3049	2928	3.98
9	A	3041	2921	23.51
10	A	3040	2920	35.89
11	A	3038	2917	15.71
12	A	3034	2913	35.82
13	A	3027	2907	61.27
14	A	3017	2897	10.15
15	A	3008	2889	12.78
16	A	3001	2882	7.03
17	A	1543	1481	9.83
18	A	1540	1479	2.73
19	A	1535	1474	2.76
20	A	1530	1470	5.41
21	A	1530	1469	0.67
22	A	1525	1464	1.82
23	A	1519	1459	1.10
24	A	1517	1456	0.39
25	A	1509	1449	0.13
26	A	1450	1392	3.41
27	A	1441	1384	1.58
28	A	1431	1374	4.57
29	A	1423	1367	0.62
30	A	1402	1346	4.78
31	A	1388	1333	3.75
32	A	1358	1304	0.16
33	A	1348	1295	0.29
34	A	1333	1280	0.62
35	A	1295	1243	3.83
36	A	1268	1217	1.51
37	A	1217	1169	0.13
38	A	1204	1156	3.91
39	A	1175	1128	1.29
40	A	1099	1056	2.31
41	A	1073	1031	0.13
42	A	1053	1011	0.49
43	A	1036	995	0.69
44	A	975	937	0.08
45	A	958	920	0.29
46	A	938	901	1.45
47	A	924	888	1.84
48	A	910	874	1.44
49	A	829	796	0.73
50	A	795	763	0.16
51	A	742	712	3.01
52	A	479	460	0.31
53	A	436	419	0.05
54	A	407	391	0.07
55	A	303	291	0.01
56	A	301	289	0.04
57	A	254	244	0.00
58	A	246	236	0.00
59	A	224	215	0.02
60	A	144	138	0.01
61	A	128	123	0.01
62	A	81	78	0.01
63	A	58	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47919.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 46017.3 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/6-31G*

A	B	C
0.20270	0.03297	0.02999

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.827	-0.905	-0.043
C2	-1.647	0.031	-0.344
C3	-0.331	-0.569	0.191
C4	0.945	0.188	-0.202
C5	2.230	-0.512	0.262
C6	3.504	0.246	-0.123
C7	-1.921	1.437	0.210
H8	-3.764	-0.510	-0.453
H9	-2.667	-1.902	-0.471
H10	-2.964	-1.026	1.040
H11	-1.554	0.112	-1.439
H12	-0.391	-0.637	1.288
H13	-0.249	-1.605	-0.172
H14	0.975	0.307	-1.296
H15	0.925	1.204	0.214
H16	2.197	-0.641	1.353
H17	2.264	-1.526	-0.162
H18	4.403	-0.279	0.221
H19	3.583	0.362	-1.212
H20	3.516	1.251	0.317
H21	-1.997	1.417	1.306
H22	-1.131	2.147	-0.056
H23	-2.866	1.834	-0.179

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		1.5362	2.5294	3.9308	5.0813	6.4357	2.5241	1.0966	1.0967	1.0981	2.1455	2.7892	2.6749	4.1831	4.3120	5.2212	5.1298	7.2618	6.6375	6.7095	2.8104	3.4917	2.7432
C2	1.5362		1.5418	2.6007	3.9611	5.1603	1.5365	2.1879	2.1892	2.1839	1.1015	2.1652	2.1586	2.8031	2.8815	4.2553	4.2127	6.0838	5.3112	5.3463	2.1830	2.1971	2.1837
C3	2.5294	1.5418		1.5350	2.5624	3.9335	2.5605	3.4934	2.7697	2.8045	2.1482	1.1013	1.1002	2.1643	2.1732	2.7836	2.7876	4.7428	4.2602	4.2580	2.8221	2.8423	3.5133
C4	3.9308	2.6007	1.5350		1.5347	2.5609	3.1543	4.7673	4.1819	4.2782	2.7897	2.1649	2.1540	1.1007	1.0986	2.1621	2.1623	3.5145	2.8292	2.8302	3.5275	2.8585	4.1524
C5	5.0813	3.9611	2.5624	1.5347		1.5321	4.5864	6.0364	5.1429	5.2772	4.1955	2.8169	2.7432	2.1618	2.1563	1.0994	1.0993	2.1859	2.1830	2.1830	4.7620	4.2973	5.6279
C6	6.4357	5.1603	3.9335	2.5609	1.5321		5.5650	7.3149	6.5437	6.6945	5.2286	4.2358	4.1847	2.7885	2.7721	2.1627	2.1631	1.0961	1.0971	1.0971	5.8034	5.0104	6.5661
C7	2.5241	1.5365	2.5605	3.1543	4.5864	5.5650		2.7614	3.4886	2.8011	2.1469	2.7945	3.4926	3.4548	2.8560	4.7528	5.1412	6.5531	5.7855	5.4421	1.0983	1.0952	1.0966
H8	1.0966	2.1879	3.4934	4.7673	6.0364	7.3149	2.7614		1.7726	1.7707	2.4982	3.7984	3.6928	4.8825	5.0369	6.2301	6.1196	8.1979	7.4370	7.5297	3.1505	3.7614	2.5249
H9	1.0967	2.1892	2.7697	4.1819	5.1429	6.5437	3.4886	1.7726		1.7712	2.4963	3.1425	2.4550	4.3392	4.7980	5.3457	4.9547	7.2868	6.6883	6.9854	3.8235	4.3504	3.7531
H10	1.0981	2.1839	2.8045	4.2782	5.2772	6.6945	2.8011	1.7707	1.7712		3.0705	2.6149	3.0295	4.7703	4.5590	5.1852	5.3876	7.4503	7.0612	6.9071	2.6411	3.8254	3.1114
H11	2.1455	1.1015	2.1482	2.7897	4.1955	5.2286	2.1469	2.4982	2.4963	3.0705		3.0579	2.5016	2.5410	3.1737	4.7367	4.3461	6.1964	5.1481	5.4855	3.0708	2.4962	2.5049
H12	2.7892	2.1652	1.1013	2.1649	2.8169	4.2358	2.7945	3.7984	3.1425	2.6149	3.0579		1.7570	3.0717	2.5049	2.5884	3.1523	4.9239	4.7993	4.4466	2.6079	3.1793	3.7938
H13	2.6749	2.1586	1.1002	2.1540	2.7432	4.1847	3.4926	3.6928	2.4550	3.0295	2.5016	1.7570		2.5334	3.0686	3.0390	2.5135	4.8527	4.4303	4.7506	3.7908	3.8559	4.3223
H14	4.1831	2.8031	2.1643	1.1007	2.1618	2.7885	3.4548	4.8825	4.3392	4.7703	2.5410	3.0717	2.5334		1.7573	3.0680	2.5111	3.7939	2.6094	3.1543	4.1031	3.0590	4.2823
H15	4.3120	2.8815	2.1732	1.0986	2.1563	2.7721	2.8560	5.0369	4.7980	4.5590	3.1737	2.5049	3.0686	1.7573		2.5142	3.0635	3.7808	3.1312	2.5938	3.1267	2.2781	3.8637
H16	5.2212	4.2553	2.7836	2.1621	1.0994	2.1627	4.7528	6.2301	5.3457	5.1852	4.7367	2.5884	3.0390	3.0680	2.5142		1.7559	2.5060	3.0831	2.5288	4.6722	4.5648	5.8411
H17	5.1298	4.2127	2.7876	2.1623	1.0993	2.1631	5.1412	6.1196	4.9547	5.3876	4.3461	3.1523	2.5135	2.5111	3.0635	1.7559		2.5054	2.5307	3.0833	5.3821	5.0023	6.1326
H18	7.2618	6.0838	4.7428	3.5145	2.1859	1.0961	6.5531	8.1979	7.2868	7.4503	6.1964	4.9239	4.8527	3.7939	3.7808	2.5060	2.5054		1.7706	1.7706	6.7092	6.0486	7.5810
H19	6.6375	5.3112	4.2602	2.8292	2.1830	1.0971	5.7855	7.4370	6.6883	7.0612	5.1481	4.7993	4.4303	2.6094	3.1312	3.0831	2.5307	1.7706		1.7693	6.2116	5.1710	6.6952
H20	6.7095	5.3463	4.2580	2.8302	2.1830	1.0971	5.4421	7.5297	6.9854	6.9071	5.4855	4.4466	4.7506	3.1543	2.5938	2.5288	3.0833	1.7706	1.7693		5.6040	4.7477	6.4287
H21	2.8104	2.1830	2.8221	3.5275	4.7620	5.8034	1.0983	3.1505	3.8235	2.6411	3.0708	2.6079	3.7908	4.1031	3.1267	4.6722	5.3821	6.7092	6.2116	5.6040		1.7715	1.7706
H22	3.4917	2.1971	2.8423	2.8585	4.2973	5.0104	1.0952	3.7614	4.3504	3.8254	2.4962	3.1793	3.8559	3.0590	2.2781	4.5648	5.0023	6.0486	5.1710	4.7477	1.7715		1.7677
H23	2.7432	2.1837	3.5133	4.1524	5.6279	6.5661	1.0966	2.5249	3.7531	3.1114	2.5049	3.7938	4.3223	4.2823	3.8637	5.8411	6.1326	7.5810	6.6952	6.4287	1.7706	1.7677

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	110.529	C1	C2	C7	110.460
C1	C2	H11	107.722	C2	C1	H8	111.311
C2	C1	H9	111.414	C2	C1	H10	110.904
C2	C3	C4	115.401	C2	C3	H12	108.871
C2	C3	H13	108.423	C2	C7	H21	110.796
C2	C7	H22	112.114	C2	C7	H23	110.948
C3	C2	C7	112.563	C3	C2	H11	107.560
C3	C4	C5	113.178	C3	C4	H14	109.294
C3	C4	H15	110.112	C4	C3	H12	109.302
C4	C3	H13	108.524	C4	C5	C6	113.235
C4	C5	H16	109.212	C4	C5	H17	109.230
C5	C4	H14	109.119	C5	C4	H15	108.810
C5	C6	H18	111.473	C5	C6	H19	111.180
C5	C6	H20	111.177	C6	C5	H16	109.439
C6	C5	H17	109.478	C7	C2	H11	107.808
H8	C1	H9	107.846	H8	C1	H10	107.572
H9	C1	H10	107.616	H12	C3	H13	105.899
H14	C4	H15	106.076	H16	C5	H17	105.990
H18	C6	H19	107.670	H18	C6	H20	107.668
H19	C6	H20	107.483	H21	C7	H22	107.728
H21	C7	H23	107.544	H22	C7	H23	107.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	-0.445
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	-0.285	0.251
y	-0.285	-48.426	0.221
z	0.251	0.221	-47.689

Traceless
	x	y	z
x	-0.881	-0.285	0.251
y	-0.285	-0.112	0.221
z	0.251	0.221	0.992

Polar
3z²-r²	1.985
x²-y²	-0.513
xy	-0.285
xz	0.251
yz	0.221

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

	x	y	z
x	13.217	0.018	0.024
y	0.018	10.616	0.001
z	0.024	0.001	9.961

<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/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: B3LYP/6-31G*

States and conformations

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