CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-276.352357
Energy at 298.15K	-276.369447
Nuclear repulsion energy	315.935332

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3005	54.60
2	A	3120	2999	157.29
3	A	3120	2999	71.24
4	A	3118	2997	97.37
5	A	3115	2994	44.20
6	A	3107	2986	7.37
7	A	3091	2971	55.19
8	A	3062	2943	2.57
9	A	3050	2932	9.39
10	A	3030	2913	8.83
11	A	3029	2912	48.96
12	A	3027	2910	128.72
13	A	3023	2906	31.47
14	A	3018	2901	7.32
15	A	3013	2896	13.66
16	A	3006	2890	10.20
17	A	1534	1475	32.72
18	A	1532	1473	2.50
19	A	1526	1467	6.19
20	A	1523	1464	3.77
21	A	1522	1463	10.17
22	A	1517	1458	3.83
23	A	1513	1455	0.31
24	A	1513	1454	3.71
25	A	1504	1446	0.46
26	A	1441	1385	11.80
27	A	1435	1379	10.51
28	A	1424	1369	18.51
29	A	1400	1346	0.40
30	A	1385	1332	4.21
31	A	1375	1322	2.74
32	A	1350	1298	0.60
33	A	1329	1278	0.34
34	A	1318	1267	0.84
35	A	1297	1246	0.95
36	A	1260	1211	1.37
37	A	1216	1168	0.76
38	A	1207	1160	7.79
39	A	1177	1131	2.19
40	A	1104	1062	9.22
41	A	1091	1048	0.08
42	A	1056	1015	0.80
43	A	1041	1001	2.78
44	A	980	942	0.08
45	A	959	922	0.78
46	A	941	904	3.72
47	A	926	890	4.49
48	A	911	876	3.26
49	A	827	795	1.94
50	A	798	767	0.25
51	A	745	716	8.03
52	A	479	460	0.56
53	A	433	417	0.18
54	A	405	390	0.16
55	A	300	289	0.01
56	A	299	287	0.05
57	A	239	229	0.04
58	A	230	221	0.01
59	A	201	193	0.02
60	A	136	131	0.02
61	A	124	119	0.04
62	A	76	73	0.01
63	A	53	51	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47852.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 45995.8 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/LANL2DZ

A	B	C
0.20062	0.03267	0.02971

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.845	-0.908	-0.044
C2	-1.653	0.030	-0.349
C3	-0.334	-0.574	0.197
C4	0.948	0.191	-0.199
C5	2.240	-0.521	0.259
C6	3.521	0.249	-0.125
C7	-1.926	1.446	0.210
H8	-3.782	-0.507	-0.455
H9	-2.686	-1.906	-0.474
H10	-2.978	-1.027	1.041
H11	-1.556	0.111	-1.445
H12	-0.397	-0.634	1.297
H13	-0.247	-1.612	-0.165
H14	0.974	0.317	-1.294
H15	0.931	1.204	0.230
H16	2.209	-0.660	1.351
H17	2.273	-1.530	-0.181
H18	4.424	-0.279	0.212
H19	3.593	0.376	-1.214
H20	3.529	1.250	0.328
H21	-1.993	1.422	1.308
H22	-1.134	2.154	-0.064
H23	-2.875	1.843	-0.174

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		1.5464	2.5446	3.9520	5.1088	6.4709	2.5398	1.0985	1.0986	1.0998	2.1588	2.8041	2.6940	4.2002	4.3351	5.2488	5.1569	7.3000	6.6676	6.7392	2.8255	3.5074	2.7542
C2	1.5464		1.5511	2.6110	3.9794	5.1843	1.5470	2.1976	2.1981	2.1915	1.1034	2.1744	2.1697	2.8066	2.8974	4.2763	4.2281	6.1107	5.3283	5.3668	2.1908	2.2052	2.1936
C3	2.5446	1.5511		1.5448	2.5753	3.9551	2.5727	3.5099	2.7857	2.8121	2.1592	1.1030	1.1024	2.1742	2.1827	2.7936	2.8017	4.7665	4.2792	4.2736	2.8236	2.8554	3.5275
C4	3.9520	2.6110	1.5448		1.5449	2.5749	3.1628	4.7881	4.2055	4.2935	2.7985	2.1748	2.1639	1.1025	1.1001	2.1719	2.1721	3.5311	2.8388	2.8386	3.5263	2.8647	4.1653
C5	5.1088	3.9794	2.5753	1.5449		1.5432	4.6078	6.0643	5.1700	5.3007	4.2091	2.8370	2.7491	2.1719	2.1660	1.1013	1.1012	2.1972	2.1915	2.1914	4.7746	4.3183	5.6524
C6	6.4709	5.1843	3.9551	2.5749	1.5432		5.5875	7.3496	6.5806	6.7251	5.2482	4.2613	4.2032	2.8039	2.7835	2.1740	2.1744	1.0982	1.0989	1.0989	5.8168	5.0305	6.5927
C7	2.5398	1.5470	2.5727	3.1628	4.6078	5.5875		2.7754	3.5053	2.8128	2.1590	2.8010	3.5089	3.4565	2.8674	4.7790	5.1615	6.5798	5.7993	5.4595	1.1000	1.0969	1.0986
H8	1.0985	2.1976	3.5099	4.7881	6.0643	7.3496	2.7754		1.7770	1.7756	2.5133	3.8128	3.7145	4.8988	5.0606	6.2590	6.1463	8.2356	7.4660	7.5594	3.1672	3.7744	2.5348
H9	1.0986	2.1981	2.7857	4.2055	5.1700	6.5806	3.5053	1.7770		1.7760	2.5078	3.1613	2.4763	4.3601	4.8227	5.3712	4.9819	7.3261	6.7218	7.0167	3.8388	4.3664	3.7663
H10	1.0998	2.1915	2.8121	4.2935	5.3007	6.7251	2.8128	1.7756	1.7760		3.0815	2.6226	3.0418	4.7824	4.5732	5.2092	5.4142	7.4852	7.0870	6.9302	2.6531	3.8388	3.1182
H11	2.1588	1.1034	2.1592	2.7985	4.2091	5.2482	2.1590	2.5133	2.5078	3.0815		3.0687	2.5142	2.5428	3.1921	4.7530	4.3532	6.2174	5.1609	5.5045	3.0808	2.5024	2.5214
H12	2.8041	2.1744	1.1030	2.1748	2.8370	4.2613	2.8010	3.8128	3.1613	2.6226	3.0687		1.7648	3.0817	2.5066	2.6074	3.1806	4.9544	4.8215	4.4614	2.6027	3.1888	3.8003
H13	2.6940	2.1697	1.1024	2.1639	2.7491	4.2032	3.5089	3.7145	2.4763	3.0418	2.5142	1.7648		2.5467	3.0782	3.0391	2.5212	4.8720	4.4495	4.7636	3.7977	3.8704	4.3412
H14	4.2002	2.8066	2.1742	1.1025	2.1719	2.8039	3.4565	4.8988	4.3601	4.7824	2.5428	3.0817	2.5467		1.7643	3.0783	2.5172	3.8110	2.6209	3.1671	4.0979	3.0549	4.2896
H15	4.3351	2.8974	2.1827	1.1001	2.1660	2.7835	2.8674	5.0606	4.8227	4.5732	3.1921	2.5066	3.0782	1.7643		2.5231	3.0734	3.7943	3.1396	2.5998	3.1238	2.2921	3.8810
H16	5.2488	4.2763	2.7936	2.1719	1.1013	2.1740	4.7790	6.2590	5.3712	5.2092	4.7530	2.6074	3.0391	3.0783	2.5231		1.7627	2.5192	3.0930	2.5371	4.6899	4.5934	5.8692
H17	5.1569	4.2281	2.8017	2.1721	1.1012	2.1744	5.1615	6.1463	4.9819	5.4142	4.3532	3.1806	2.5212	2.5172	3.0734	1.7627		2.5194	2.5382	3.0931	5.3970	5.0192	6.1549
H18	7.3000	6.1107	4.7665	3.5311	2.1972	1.0982	6.5798	8.2356	7.3261	7.4852	6.2174	4.9544	4.8720	3.8110	3.7943	2.5192	2.5194		1.7755	1.7753	6.7279	6.0731	7.6111
H19	6.6676	5.3283	4.2792	2.8388	2.1915	1.0989	5.7993	7.4660	6.7218	7.0870	5.1609	4.8215	4.4495	2.6209	3.1396	3.0930	2.5382	1.7755		1.7741	6.2173	5.1797	6.7137
H20	6.7392	5.3668	4.2736	2.8386	2.1914	1.0989	5.4595	7.5594	7.0167	6.9302	5.5045	4.4614	4.7636	3.1671	2.5998	2.5371	3.0931	1.7753	1.7741		5.6104	4.7657	6.4511
H21	2.8255	2.1908	2.8236	3.5263	4.7746	5.8168	1.1000	3.1672	3.8388	2.6531	3.0808	2.6027	3.7977	4.0979	3.1238	4.6899	5.3970	6.7279	6.2173	5.6104		1.7761	1.7758
H22	3.5074	2.2052	2.8554	2.8647	4.3183	5.0305	1.0969	3.7744	4.3664	3.8388	2.5024	3.1888	3.8704	3.0549	2.2921	4.5934	5.0192	6.0731	5.1797	4.7657	1.7761		1.7724
H23	2.7542	2.1936	3.5275	4.1653	5.6524	6.5927	1.0986	2.5348	3.7663	3.1182	2.5214	3.8003	4.3412	4.2896	3.8810	5.8692	6.1549	7.6111	6.7137	6.4511	1.7758	1.7724

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	110.475	C1	C2	C7	110.376
C1	C2	H11	107.947	C2	C1	H8	111.251
C2	C1	H9	111.284	C2	C1	H10	110.689
C2	C3	C4	114.997	C2	C3	H12	108.852
C2	C3	H13	108.530	C2	C7	H21	110.580
C2	C7	H22	111.914	C2	C7	H23	110.882
C3	C2	C7	112.283	C3	C2	H11	107.668
C3	C4	C5	112.919	C3	C4	H14	109.288
C3	C4	H15	110.087	C4	C3	H12	109.305
C4	C3	H13	108.500	C4	C5	C6	112.985
C4	C5	H16	109.171	C4	C5	H17	109.195
C5	C4	H14	109.102	C5	C4	H15	108.784
C5	C6	H18	111.463	C5	C6	H19	110.972
C5	C6	H20	110.959	C6	C5	H16	109.458
C6	C5	H17	109.493	C7	C2	H11	107.924
H8	C1	H9	107.948	H8	C1	H10	107.742
H9	C1	H10	107.772	H12	C3	H13	106.305
H14	C4	H15	106.450	H16	C5	H17	106.321
H18	C6	H19	107.822	H18	C6	H20	107.811
H19	C6	H20	107.649	H21	C7	H22	107.894
H21	C7	H23	107.741	H22	C7	H23	107.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.677
2	C	0.029
3	C	-0.327
4	C	-0.327
5	C	-0.312
6	C	-0.654
7	C	-0.678
8	H	0.195
9	H	0.197
10	H	0.190
11	H	0.164
12	H	0.166
13	H	0.165
14	H	0.164
15	H	0.180
16	H	0.176
17	H	0.174
18	H	0.199
19	H	0.194
20	H	0.194
21	H	0.188
22	H	0.207
23	H	0.193

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

	x	y	z	Total
	0.016	-0.044	-0.062	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.785	-0.336	0.298
y	-0.336	-48.039	0.264
z	0.298	0.264	-47.012

Traceless
	x	y	z
x	-1.260	-0.336	0.298
y	-0.336	-0.140	0.264
z	0.298	0.264	1.400

Polar
3z²-r²	2.801
x²-y²	-0.747
xy	-0.336
xz	0.298
yz	0.264

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

	x	y	z
x	12.970	0.098	-0.009
y	0.098	10.432	-0.013
z	-0.009	-0.013	9.654

<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/LANL2DZ

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/LANL2DZ

States and conformations

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