CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-276.086432
Energy at 298.15K	-276.103378
HF Energy	-276.086432
Nuclear repulsion energy	317.717589

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	3003	33.23
2	A	3035	2999	37.79
3	A	3032	2995	38.31
4	A	3028	2991	55.68
5	A	3025	2989	54.68
6	A	3020	2984	8.90
7	A	2994	2957	55.87
8	A	2971	2935	5.32
9	A	2962	2926	39.28
10	A	2959	2923	17.81
11	A	2958	2922	20.79
12	A	2954	2918	35.48
13	A	2949	2913	54.00
14	A	2938	2902	13.23
15	A	2929	2894	11.71
16	A	2921	2886	3.67
17	A	1459	1442	18.00
18	A	1457	1439	2.28
19	A	1452	1435	4.18
20	A	1447	1430	7.29
21	A	1446	1428	1.13
22	A	1440	1423	2.17
23	A	1435	1418	1.59
24	A	1433	1416	0.28
25	A	1423	1406	0.19
26	A	1367	1351	5.39
27	A	1359	1343	3.40
28	A	1348	1331	8.33
29	A	1342	1326	1.56
30	A	1329	1313	4.23
31	A	1320	1304	1.99
32	A	1291	1276	0.16
33	A	1286	1270	0.40
34	A	1271	1256	0.55
35	A	1232	1218	0.48
36	A	1208	1194	1.24
37	A	1160	1146	0.32
38	A	1156	1142	3.35
39	A	1134	1120	1.48
40	A	1061	1048	2.65
41	A	1052	1039	0.11
42	A	1020	1007	0.26
43	A	1004	992	0.78
44	A	941	930	0.26
45	A	926	914	0.89
46	A	896	885	1.62
47	A	885	874	2.85
48	A	880	869	0.58
49	A	810	800	0.81
50	A	762	753	0.23
51	A	712	704	3.82
52	A	463	457	0.30
53	A	421	416	0.05
54	A	391	387	0.07
55	A	294	290	0.01
56	A	290	287	0.03
57	A	243	240	0.00
58	A	235	232	0.00
59	A	214	211	0.02
60	A	138	137	0.02
61	A	123	122	0.00
62	A	74	73	0.02
63	A	56	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46199.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 45640.6 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 PBEPBE/Def2TZVPP

A	B	C
0.20311	0.03309	0.03013

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.805	-0.942	-0.094
C2	-1.643	0.032	-0.331
C3	-0.328	-0.515	0.262
C4	0.958	0.145	-0.252
C5	2.243	-0.440	0.343
C6	3.522	0.219	-0.178
C7	-1.990	1.423	0.213
H8	-3.748	-0.561	-0.517
H9	-2.606	-1.924	-0.549
H10	-2.965	-1.100	0.985
H11	-1.498	0.125	-1.425
H12	-0.371	-0.416	1.362
H13	-0.268	-1.599	0.055
H14	0.995	0.049	-1.352
H15	0.934	1.228	-0.039
H16	2.202	-0.348	1.443
H17	2.273	-1.523	0.130
H18	4.427	-0.225	0.265
H19	3.605	0.115	-1.271
H20	3.536	1.296	0.052
H21	-2.149	1.382	1.303
H22	-1.194	2.157	0.020
H23	-2.913	1.812	-0.243

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		1.5342	2.5382	3.9193	5.0914	6.4325	2.5202	1.1014	1.1009	1.1020	2.1482	2.8844	2.6249	4.1237	4.3230	5.2712	5.1156	7.2758	6.6018	6.7250	2.7893	3.4945	2.7599
C2	1.5342		1.5428	2.6042	3.9721	5.1702	1.5337	2.1947	2.1912	2.1817	1.1074	2.1646	2.1683	2.8291	2.8559	4.2518	4.2384	6.1042	5.3318	5.3441	2.1789	2.2004	2.1887
C3	2.5382	1.5428		1.5339	2.5734	3.9437	2.5540	3.5077	2.7981	2.7960	2.1505	1.1056	1.1052	2.1622	2.1733	2.7974	2.7924	4.7636	4.2679	4.2722	2.8283	2.8200	3.5151
C4	3.9193	2.6042	1.5339		1.5323	2.5661	3.2462	4.7655	4.1313	4.2971	2.7218	2.1646	2.1541	1.1051	1.1040	2.1596	2.1584	3.5267	2.8367	2.8392	3.6875	2.9584	4.2146
C5	5.0914	3.9721	2.5734	1.5323		1.5299	4.6267	6.0534	5.1485	5.2887	4.1762	2.8059	2.7806	2.1606	2.1547	1.1044	1.1045	2.1957	2.1836	2.1837	4.8508	4.3201	5.6571
C6	6.4325	5.1702	3.9437	2.5661	1.5299		5.6551	7.3190	6.5019	6.7207	5.1732	4.2343	4.2098	2.7908	2.7810	2.1654	2.1657	1.1008	1.1011	1.1011	5.9751	5.1022	6.6295
C7	2.5202	1.5337	2.5540	3.2462	4.6267	5.6551		2.7499	3.4880	2.8130	2.1476	2.7065	3.4824	3.6400	2.9411	4.7144	5.1826	6.6249	5.9340	5.5292	1.1021	1.0999	1.1008
H8	1.1014	2.1947	3.5077	4.7655	6.0534	7.3190	2.7499		1.7787	1.7771	2.5210	3.8672	3.6762	4.8547	5.0347	6.2683	6.1311	8.2187	7.4220	7.5378	3.1055	3.7684	2.5307
H9	1.1009	2.1912	2.7981	4.1313	5.1485	6.5019	3.4880	1.7787		1.7775	2.4884	3.3044	2.4362	4.1842	4.7672	5.4376	4.9416	7.2805	6.5766	6.9601	3.8167	4.3561	3.7616
H10	1.1020	2.1817	2.7960	4.2971	5.2887	6.7207	2.8130	1.7771	1.7775		3.0752	2.7089	2.8959	4.7397	4.6550	5.2419	5.3239	7.4781	7.0517	6.9904	2.6318	3.8312	3.1606
H11	2.1482	1.1074	2.1505	2.7218	4.1762	5.1732	2.1476	2.5210	2.4884	3.0752		3.0548	2.5840	2.4958	3.0089	4.7055	4.3991	6.1710	5.1051	5.3749	3.0735	2.5123	2.4997
H12	2.8844	2.1646	1.1056	2.1646	2.8059	4.2343	2.7065	3.8672	3.3044	2.7089	3.0548		1.7658	3.0743	2.5241	2.5757	3.1200	4.9255	4.7984	4.4622	2.5294	3.0173	3.7423
H13	2.6249	2.1683	1.1052	2.1541	2.7806	4.2098	3.4824	3.6762	2.4362	2.8959	2.5840	1.7658		2.5090	3.0739	3.0973	2.5430	4.8964	4.4384	4.7801	3.7393	3.8694	4.3273
H14	4.1237	2.8291	2.1622	1.1051	2.1606	2.7908	3.6400	4.8547	4.1842	4.7397	2.4958	3.0743	2.5090		1.7656	3.0700	2.5099	3.8029	2.6113	3.1584	4.3257	3.3345	4.4290
H15	4.3230	2.8559	2.1733	1.1040	2.1547	2.7810	2.9411	5.0347	4.7672	4.6550	3.0089	2.5241	3.0739	1.7656		2.5079	3.0646	3.7950	3.1447	2.6040	3.3658	2.3226	3.8965
H16	5.2712	4.2518	2.7974	2.1596	1.1044	2.1654	4.7144	6.2683	5.4376	5.2419	4.7055	2.5757	3.0973	3.0700	2.5079		1.7635	2.5200	3.0898	2.5328	4.6848	4.4541	5.8033
H17	5.1156	4.2384	2.7924	2.1584	1.1045	2.1657	5.1826	6.1311	4.9416	5.3239	4.3991	3.1200	2.5430	2.5099	3.0646	1.7635		2.5190	2.5343	3.0900	5.4192	5.0574	6.1773
H18	7.2758	6.1042	4.7636	3.5267	2.1957	1.1008	6.6249	8.2187	7.2805	7.4781	6.1710	4.9255	4.8964	3.8029	3.7950	2.5200	2.5190		1.7749	1.7750	6.8482	6.1093	7.6341
H19	6.6018	5.3318	4.2679	2.8367	2.1836	1.1011	5.9340	7.4220	6.5766	7.0517	5.1051	4.7984	4.4384	2.6113	3.1447	3.0898	2.5343	1.7749		1.7740	6.4292	5.3722	6.8132
H20	6.7250	5.3441	4.2722	2.8392	2.1837	1.1011	5.5292	7.5378	6.9601	6.9904	5.3749	4.4622	4.7801	3.1584	2.6040	2.5328	3.0900	1.7750	1.7740		5.8212	4.8073	6.4760
H21	2.7893	2.1789	2.8283	3.6875	4.8508	5.9751	1.1021	3.1055	3.8167	2.6318	3.0735	2.5294	3.7393	4.3257	3.3658	4.6848	5.4192	6.8482	6.4292	5.8212		1.7779	1.7772
H22	3.4945	2.2004	2.8200	2.9584	4.3201	5.1022	1.0999	3.7684	4.3561	3.8312	2.5123	3.0173	3.8694	3.3345	2.3226	4.4541	5.0574	6.1093	5.3722	4.8073	1.7779		1.7731
H23	2.7599	2.1887	3.5151	4.2146	5.6571	6.6295	1.1008	2.5307	3.7616	3.1606	2.4997	3.7423	4.3273	4.4290	3.8965	5.8033	6.1773	7.6341	6.8132	6.4760	1.7772	1.7731

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	111.157	C1	C2	C7	110.466
C1	C2	H11	107.728	C2	C1	H8	111.713
C2	C1	H9	111.458	C2	C1	H10	110.632
C2	C3	C4	115.651	C2	C3	H12	108.511
C2	C3	H13	108.815	C2	C7	H21	110.446
C2	C7	H22	112.287	C2	C7	H23	111.300
C3	C2	C7	112.229	C3	C2	H11	107.329
C3	C4	C5	114.124	C3	C4	H14	108.947
C3	C4	H15	109.873	C4	C3	H12	109.106
C4	C3	H13	108.317	C4	C5	C6	113.857
C4	C5	H16	108.893	C4	C5	H17	108.799
C5	C4	H14	108.932	C5	C4	H15	108.539
C5	C6	H18	112.132	C5	C6	H19	111.137
C5	C6	H20	111.149	C6	C5	H16	109.507
C6	C5	H17	109.530	C7	C2	H11	107.715
H8	C1	H9	107.738	H8	C1	H10	107.518
H9	C1	H10	107.590	H12	C3	H13	106.018
H14	C4	H15	106.118	H16	C5	H17	105.950
H18	C6	H19	107.429	H18	C6	H20	107.435
H19	C6	H20	107.326	H21	C7	H22	107.679
H21	C7	H23	107.563	H22	C7	H23	107.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.260
2	C	0.091
3	C	-0.099
4	C	-0.096
5	C	-0.080
6	C	-0.259
7	C	-0.264
8	H	0.074
9	H	0.073
10	H	0.068
11	H	0.024
12	H	0.040
13	H	0.049
14	H	0.044
15	H	0.049
16	H	0.053
17	H	0.052
18	H	0.080
19	H	0.073
20	H	0.073
21	H	0.066
22	H	0.075
23	H	0.074

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

	x	y	z	Total
	0.033	-0.031	-0.080	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.094	-0.380	0.384
y	-0.380	-49.576	0.322
z	0.384	0.322	-48.621

Traceless
	x	y	z
x	-0.995	-0.380	0.384
y	-0.380	-0.219	0.322
z	0.384	0.322	1.214

Polar
3z²-r²	2.428
x²-y²	-0.518
xy	-0.380
xz	0.384
yz	0.322

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

	x	y	z
x	16.218	0.133	-0.031
y	0.133	12.915	-0.082
z	-0.031	-0.082	11.818

<r²> (average value of r²) Å²

<r²>	387.520
(<r²>)^1/2	19.686

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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