CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-276.211528
Energy at 298.15K	-276.228808
HF Energy	-275.806860
Nuclear repulsion energy	319.269880

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	2996	35.12
2	A	3116	2990	41.53
3	A	3113	2986	52.25
4	A	3112	2985	58.57
5	A	3107	2981	64.11
6	A	3101	2975	6.31
7	A	3082	2957	50.64
8	A	3059	2935	3.72
9	A	3048	2924	13.50
10	A	3045	2921	34.00
11	A	3041	2918	31.08
12	A	3037	2914	68.57
13	A	3036	2913	16.62
14	A	3025	2903	15.13
15	A	3018	2895	10.55
16	A	3011	2889	4.05
17	A	1525	1463	16.37
18	A	1523	1461	1.71
19	A	1518	1456	3.56
20	A	1514	1453	6.49
21	A	1512	1451	0.89
22	A	1507	1446	2.11
23	A	1502	1441	0.92
24	A	1500	1439	0.25
25	A	1491	1430	0.16
26	A	1430	1372	4.73
27	A	1423	1365	3.05
28	A	1411	1354	6.81
29	A	1406	1349	0.96
30	A	1389	1332	3.85
31	A	1379	1323	2.18
32	A	1349	1294	0.16
33	A	1343	1288	0.37
34	A	1326	1273	0.45
35	A	1287	1235	0.90
36	A	1262	1211	1.04
37	A	1213	1163	0.11
38	A	1202	1154	3.10
39	A	1176	1128	1.30
40	A	1099	1054	1.97
41	A	1081	1037	0.20
42	A	1052	1009	0.25
43	A	1038	996	0.58
44	A	975	936	0.08
45	A	960	921	0.38
46	A	934	897	1.19
47	A	921	884	1.58
48	A	911	874	1.14
49	A	832	798	0.62
50	A	793	761	0.13
51	A	740	710	2.73
52	A	480	460	0.24
53	A	436	418	0.02
54	A	408	391	0.06
55	A	304	292	0.01
56	A	300	288	0.02
57	A	254	243	0.00
58	A	244	234	0.00
59	A	224	215	0.01
60	A	142	136	0.01
61	A	127	122	0.01
62	A	81	78	0.01
63	A	57	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47826.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 45885.0 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 B2PLYP/cc-pVTZ

A	B	C
0.20497	0.03339	0.03038

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.792	-0.940	-0.094
C2	-1.636	0.032	-0.333
C3	-0.326	-0.511	0.263
C4	0.955	0.145	-0.253
C5	2.234	-0.438	0.344
C6	3.508	0.218	-0.178
C7	-1.986	1.417	0.213
H8	-3.728	-0.564	-0.512
H9	-2.593	-1.914	-0.545
H10	-2.947	-1.096	0.977
H11	-1.492	0.124	-1.417
H12	-0.369	-0.406	1.353
H13	-0.266	-1.586	0.061
H14	0.993	0.043	-1.343
H15	0.932	1.219	-0.046
H16	2.193	-0.340	1.434
H17	2.264	-1.512	0.136
H18	4.405	-0.220	0.263
H19	3.589	0.109	-1.261
H20	3.520	1.286	0.046
H21	-2.142	1.372	1.294
H22	-1.200	2.148	0.022
H23	-2.903	1.799	-0.238

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		1.5292	2.5276	3.9038	5.0694	6.4059	2.5094	1.0920	1.0913	1.0927	2.1379	2.8714	2.6114	4.1051	4.3050	5.2480	5.0927	7.2415	6.5714	6.6945	2.7733	3.4756	2.7445
C2	1.5292		1.5374	2.5941	3.9561	5.1495	1.5290	2.1825	2.1792	2.1696	1.0973	2.1530	2.1561	2.8161	2.8436	4.2330	4.2199	6.0752	5.3074	5.3197	2.1673	2.1888	2.1762
C3	2.5276	1.5374		1.5293	2.5624	3.9280	2.5442	3.4886	2.7855	2.7788	2.1409	1.0960	1.0954	2.1509	2.1619	2.7837	2.7795	4.7404	4.2474	4.2514	2.8120	2.8090	3.4965
C4	3.9038	2.5941	1.5293		1.5275	2.5555	3.2374	4.7428	4.1129	4.2756	2.7099	2.1532	2.1420	1.0953	1.0939	2.1483	2.1474	3.5078	2.8211	2.8235	3.6729	2.9542	4.1973
C5	5.0694	3.9561	2.5624	1.5275		1.5255	4.6110	6.0238	5.1255	5.2609	4.1596	2.7917	2.7656	2.1491	2.1428	1.0946	1.0946	2.1837	2.1716	2.1718	4.8299	4.3104	5.6328
C6	6.4059	5.1495	3.9280	2.5555	1.5255		5.6370	7.2855	6.4737	6.6883	5.1527	4.2152	4.1902	2.7774	2.7669	2.1538	2.1540	1.0914	1.0916	1.0916	5.9522	5.0923	6.6037
C7	2.5094	1.5290	2.5442	3.2374	4.6110	5.6370		2.7351	3.4692	2.7964	2.1381	2.6893	3.4637	3.6308	2.9363	4.6945	5.1615	6.5974	5.9132	5.5103	1.0927	1.0902	1.0914
H8	1.0920	2.1825	3.4886	4.7428	6.0238	7.2855	2.7351		1.7635	1.7628	2.5075	3.8443	3.6544	4.8315	5.0111	6.2362	6.1002	8.1767	7.3859	7.5010	3.0853	3.7449	2.5168
H9	1.0913	2.1792	2.7855	4.1129	5.1255	6.4737	3.4692	1.7635		1.7632	2.4749	3.2895	2.4270	4.1629	4.7431	5.4133	4.9209	7.2457	6.5448	6.9258	3.7919	4.3309	3.7377
H10	1.0927	2.1696	2.7788	4.2756	5.2609	6.6883	2.7964	1.7628	1.7632		3.0550	2.6951	2.8754	4.7123	4.6322	5.2159	5.2948	7.4387	7.0136	6.9550	2.6149	3.8058	3.1392
H11	2.1379	1.0973	2.1409	2.7099	4.1596	5.1527	2.1381	2.5075	2.4749	3.0550		3.0351	2.5713	2.4879	2.9933	4.6824	4.3811	6.1419	5.0842	5.3495	3.0540	2.5000	2.4866
H12	2.8714	2.1530	1.0960	2.1532	2.7917	4.2152	2.6893	3.8443	3.2895	2.6951	3.0351		1.7528	3.0536	2.5080	2.5646	3.1044	4.9006	4.7718	4.4385	2.5115	2.9968	3.7162
H13	2.6114	2.1561	1.0954	2.1420	2.7656	4.1902	3.4637	3.6544	2.4270	2.8754	2.5713	1.7528		2.4923	3.0526	3.0801	2.5320	4.8711	4.4147	4.7527	3.7135	3.8489	4.3010
H14	4.1051	2.8161	2.1509	1.0953	2.1491	2.7774	3.6308	4.8315	4.1629	4.7123	2.4879	3.0536	2.4923		1.7523	3.0494	2.4939	3.7805	2.5985	3.1402	4.3069	3.3318	4.4139
H15	4.3050	2.8436	2.1619	1.0939	2.1428	2.7669	2.9363	5.0111	4.7431	4.6322	2.9933	2.5080	3.0526	1.7523		2.4917	3.0438	3.7719	3.1256	2.5904	3.3573	2.3267	3.8839
H16	5.2480	4.2330	2.7837	2.1483	1.0946	2.1538	4.6945	6.2362	5.4133	5.2159	4.6824	2.5646	3.0801	3.0494	2.4917		1.7506	2.5054	3.0685	2.5163	4.6633	4.4378	5.7741
H17	5.0927	4.2199	2.7795	2.1474	1.0946	2.1540	5.1615	6.1002	4.9209	5.2948	4.3811	3.1044	2.5320	2.4939	3.0438	1.7506		2.5042	2.5177	3.0687	5.3918	5.0401	6.1478
H18	7.2415	6.0752	4.7404	3.5078	2.1837	1.0914	6.5974	8.1767	7.2457	7.4387	6.1419	4.9006	4.8711	3.7805	3.7719	2.5054	2.5042		1.7604	1.7604	6.8167	6.0895	7.5985
H19	6.5714	5.3074	4.2474	2.8211	2.1716	1.0916	5.9132	7.3859	6.5448	7.0136	5.0842	4.7718	4.4147	2.5985	3.1256	3.0685	2.5177	1.7604		1.7599	6.4012	5.3608	6.7862
H20	6.6945	5.3197	4.2514	2.8235	2.1718	1.0916	5.5103	7.5010	6.9258	6.9550	5.3495	4.4385	4.7527	3.1402	2.5904	2.5163	3.0687	1.7604	1.7599		5.7993	4.7984	6.4502
H21	2.7733	2.1673	2.8120	3.6729	4.8299	5.9522	1.0927	3.0853	3.7919	2.6149	3.0540	2.5115	3.7135	4.3069	3.3573	4.6633	5.3918	6.8167	6.4012	5.7993		1.7629	1.7628
H22	3.4756	2.1888	2.8090	2.9542	4.3104	5.0923	1.0902	3.7449	4.3309	3.8058	2.5000	2.9968	3.8489	3.3318	2.3267	4.4378	5.0401	6.0895	5.3608	4.7984	1.7629		1.7579
H23	2.7445	2.1762	3.4965	4.1973	5.6328	6.6037	1.0914	2.5168	3.7377	3.1392	2.4866	3.7162	4.3010	4.4139	3.8839	5.7741	6.1478	7.5985	6.7862	6.4502	1.7628	1.7579

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	111.017	C1	C2	C7	110.280
C1	C2	H11	107.834	C2	C1	H8	111.654
C2	C1	H9	111.424	C2	C1	H10	110.578
C2	C3	C4	115.538	C2	C3	H12	108.524
C2	C3	H13	108.800	C2	C7	H21	110.414
C2	C7	H22	112.291	C2	C7	H23	111.206
C3	C2	C7	112.138	C3	C2	H11	107.518
C3	C4	C5	113.921	C3	C4	H14	108.949
C3	C4	H15	109.891	C4	C3	H12	109.091
C4	C3	H13	108.260	C4	C5	C6	113.664
C4	C5	H16	108.913	C4	C5	H17	108.843
C5	C4	H14	108.933	C5	C4	H15	108.525
C5	C6	H18	112.057	C5	C6	H19	111.063
C5	C6	H20	111.078	C6	C5	H16	109.473
C6	C5	H17	109.488	C7	C2	H11	107.867
H8	C1	H9	107.749	H8	C1	H10	107.586
H9	C1	H10	107.668	H12	C3	H13	106.235
H14	C4	H15	106.343	H16	C5	H17	106.187
H18	C6	H19	107.493	H18	C6	H20	107.497
H19	C6	H20	107.435	H21	C7	H22	107.725
H21	C7	H23	107.630	H22	C7	H23	107.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.313
2	C	-0.039
3	C	-0.160
4	C	-0.167
5	C	-0.165
6	C	-0.310
7	C	-0.313
8	H	0.097
9	H	0.096
10	H	0.089
11	H	0.090
12	H	0.083
13	H	0.088
14	H	0.085
15	H	0.090
16	H	0.089
17	H	0.089
18	H	0.102
19	H	0.091
20	H	0.091
21	H	0.088
22	H	0.100
23	H	0.100

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	15.059	0.120	-0.020
y	0.120	12.139	-0.074
z	-0.020	-0.074	11.142

<r²> (average value of r²) Å²

<r²>	384.209
(<r²>)^1/2	19.601

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

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

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