CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-49.185388
Energy at 298.15K	-49.202393
Nuclear repulsion energy	181.525446

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3000	59.97
2	A	3104	2997	176.70
3	A	3101	2994	67.87
4	A	3099	2992	121.01
5	A	3096	2990	47.33
6	A	3090	2984	3.48
7	A	3079	2973	52.77
8	A	3053	2949	4.14
9	A	3040	2936	14.10
10	A	3033	2929	30.63
11	A	3031	2927	44.22
12	A	3027	2924	109.93
13	A	3025	2921	22.74
14	A	3019	2915	11.78
15	A	3014	2911	10.50
16	A	3008	2905	12.97
17	A	1512	1460	17.16
18	A	1508	1457	5.08
19	A	1505	1453	3.70
20	A	1499	1448	7.40
21	A	1498	1447	0.97
22	A	1494	1443	2.11
23	A	1490	1439	1.74
24	A	1485	1434	0.37
25	A	1478	1427	0.25
26	A	1420	1371	6.79
27	A	1411	1362	4.39
28	A	1406	1358	2.83
29	A	1405	1357	3.80
30	A	1373	1326	4.07
31	A	1357	1310	1.62
32	A	1325	1280	0.40
33	A	1323	1278	0.11
34	A	1304	1259	0.71
35	A	1260	1217	2.31
36	A	1239	1196	2.09
37	A	1184	1144	4.71
38	A	1174	1134	0.55
39	A	1155	1116	1.78
40	A	1080	1043	3.41
41	A	1062	1025	0.25
42	A	1034	998	0.50
43	A	1020	985	1.73
44	A	958	925	0.13
45	A	943	911	1.09
46	A	917	886	2.51
47	A	896	866	5.10
48	A	892	861	0.33
49	A	818	790	1.01
50	A	767	740	0.36
51	A	712	688	6.39
52	A	468	452	0.34
53	A	426	411	0.04
54	A	396	382	0.06
55	A	297	287	0.02
56	A	293	283	0.04
57	A	247	239	0.03
58	A	237	229	0.00
59	A	218	211	0.02
60	A	140	135	0.00
61	A	124	120	0.01
62	A	78	75	0.02
63	A	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47403.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 45777.4 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/CEP-31G*

A	B	C
0.19960	0.03252	0.02960

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.846	-0.911	-0.043
C2	-1.656	0.031	-0.357
C3	-0.335	-0.572	0.194
C4	0.953	0.193	-0.203
C5	2.244	-0.523	0.265
C6	3.528	0.249	-0.125
C7	-1.935	1.445	0.214
H8	-3.793	-0.512	-0.448
H9	-2.689	-1.916	-0.473
H10	-2.973	-1.030	1.049
H11	-1.562	0.115	-1.457
H12	-0.400	-0.635	1.298
H13	-0.247	-1.614	-0.171
H14	0.983	0.317	-1.303
H15	0.936	1.213	0.225
H16	2.212	-0.655	1.363
H17	2.277	-1.539	-0.170
H18	4.437	-0.276	0.218
H19	3.601	0.369	-1.221
H20	3.534	1.260	0.322
H21	-2.008	1.413	1.317
H22	-1.140	2.164	-0.050
H23	-2.889	1.846	-0.172

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		1.5497	2.5447	3.9587	5.1139	6.4793	2.5386	1.1046	1.1049	1.1057	2.1676	2.8026	2.6958	4.2132	4.3450	5.2555	5.1632	7.3153	6.6770	6.7489	2.8198	3.5155	2.7604
C2	1.5497		1.5532	2.6180	3.9880	5.1940	1.5500	2.2068	2.2074	2.1995	1.1071	2.1816	2.1745	2.8176	2.9069	4.2882	4.2393	6.1279	5.3378	5.3765	2.1993	2.2151	2.2021
C3	2.5447	1.5532		1.5493	2.5803	3.9623	2.5746	3.5176	2.7918	2.8112	2.1686	1.1077	1.1077	2.1833	2.1910	2.8034	2.8093	4.7813	4.2868	4.2827	2.8288	2.8621	3.5364
C4	3.9587	2.6180	1.5493		1.5491	2.5776	3.1745	4.8037	4.2170	4.2983	2.8111	2.1837	2.1692	1.1076	1.1058	2.1814	2.1812	3.5412	2.8426	2.8423	3.5446	2.8784	4.1823
C5	5.1139	3.9880	2.5803	1.5491		1.5485	4.6192	6.0789	5.1791	5.3002	4.2260	2.8408	2.7540	2.1809	2.1739	1.1064	1.1065	2.2075	2.2015	2.2014	4.7889	4.3323	5.6703
C6	6.4793	5.1940	3.9623	2.5776	1.5485		5.6027	7.3677	6.5929	6.7295	5.2635	4.2708	4.2100	2.8059	2.7880	2.1834	2.1831	1.1044	1.1054	1.1054	5.8383	5.0463	6.6132
C7	2.5386	1.5500	2.5746	3.1745	4.6192	5.6027		2.7787	3.5125	2.8105	2.1682	2.8030	3.5153	3.4766	2.8797	4.7880	5.1765	6.6004	5.8187	5.4730	1.1062	1.1034	1.1049
H8	1.1046	2.2068	3.5176	4.8037	6.0789	7.3677	2.7787		1.7860	1.7838	2.5270	3.8177	3.7240	4.9216	5.0779	6.2735	6.1628	8.2603	7.4857	7.5774	3.1639	3.7886	2.5408
H9	1.1049	2.2074	2.7918	4.2170	5.1791	6.5929	3.5125	1.7860		1.7845	2.5221	3.1649	2.4797	4.3766	4.8389	5.3833	4.9899	7.3451	6.7337	7.0320	3.8410	4.3841	3.7797
H10	1.1057	2.1995	2.8112	4.2983	5.3002	6.7295	2.8105	1.7838	1.7845		3.0953	2.6151	3.0439	4.7954	4.5812	5.2080	5.4145	7.4951	7.0943	6.9367	2.6401	3.8425	3.1257
H11	2.1676	1.1071	2.1686	2.8111	4.2260	5.2635	2.1682	2.5270	2.5221	3.0953		3.0824	2.5247	2.5574	3.2050	4.7737	4.3740	6.2410	5.1743	5.5180	3.0955	2.5209	2.5318
H12	2.8026	2.1816	1.1077	2.1837	2.8408	4.2708	2.8030	3.8177	3.1649	2.6151	3.0824		1.7716	3.0958	2.5202	2.6127	3.1847	4.9695	4.8334	4.4747	2.6040	3.1935	3.8097
H13	2.6958	2.1745	1.1077	2.1692	2.7540	4.2100	3.5153	3.7240	2.4797	3.0439	2.5247	1.7716		2.5538	3.0896	3.0521	2.5250	4.8866	4.4541	4.7748	3.8054	3.8839	4.3541
H14	4.2132	2.8176	2.1833	1.1076	2.1809	2.8059	3.4766	4.9216	4.3766	4.7954	2.5574	3.0958	2.5538		1.7720	3.0929	2.5306	3.8209	2.6197	3.1689	4.1248	3.0802	4.3138
H15	4.3450	2.9069	2.1910	1.1058	2.1739	2.7880	2.8797	5.0779	4.8389	4.5812	3.2050	2.5202	3.0896	1.7720		2.5329	3.0872	3.8052	3.1472	2.6008	3.1462	2.2996	3.8969
H16	5.2555	4.2882	2.8034	2.1814	1.1064	2.1834	4.7880	6.2735	5.3833	5.2080	4.7737	2.6127	3.0521	3.0929	2.5329		1.7714	2.5317	3.1081	2.5501	4.6995	4.6022	5.8850
H17	5.1632	4.2393	2.8093	2.1812	1.1065	2.1831	5.1765	6.1628	4.9899	5.4145	4.3740	3.1847	2.5250	2.5306	3.0872	1.7714		2.5320	2.5492	3.1079	5.4124	5.0404	6.1769
H18	7.3153	6.1279	4.7813	3.5412	2.2075	1.1044	6.6004	8.2603	7.3451	7.4951	6.2410	4.9695	4.8866	3.8209	3.8052	2.5317	2.5320		1.7854	1.7854	6.7531	6.0937	7.6375
H19	6.6770	5.3378	4.2868	2.8426	2.2015	1.1054	5.8187	7.4857	6.7337	7.0943	5.1743	4.8334	4.4541	2.6197	3.1472	3.1081	2.5492	1.7854		1.7834	6.2443	5.2025	6.7377
H20	6.7489	5.3765	4.2827	2.8423	2.2014	1.1054	5.4730	7.5774	7.0320	6.9367	5.5180	4.4747	4.7748	3.1689	2.6008	2.5501	3.1079	1.7854	1.7834		5.6328	4.7753	6.4686
H21	2.8198	2.1993	2.8288	3.5446	4.7889	5.8383	1.1062	3.1639	3.8410	2.6401	3.0955	2.6040	3.8054	4.1248	3.1462	4.6995	5.4124	6.7531	6.2443	5.6328		1.7852	1.7841
H22	3.5155	2.2151	2.8621	2.8784	4.3323	5.0463	1.1034	3.7886	4.3841	3.8425	2.5209	3.1935	3.8839	3.0802	2.2996	4.6022	5.0404	6.0937	5.2025	4.7753	1.7852		1.7814
H23	2.7604	2.2021	3.5364	4.1823	5.6703	6.6132	1.1049	2.5408	3.7797	3.1257	2.5318	3.8097	4.3541	4.3138	3.8969	5.8850	6.1769	7.6375	6.7377	6.4686	1.7841	1.7814

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	110.190	C1	C2	C7	109.968
C1	C2	H11	108.193	C2	C1	H8	111.381
C2	C1	H9	111.417	C2	C1	H10	110.741
C2	C3	C4	115.094	C2	C3	H12	108.994
C2	C3	H13	108.452	C2	C7	H21	110.669
C2	C7	H22	112.094	C2	C7	H23	110.972
C3	C2	C7	112.123	C3	C2	H11	108.032
C3	C4	C5	112.774	C3	C4	H14	109.392
C3	C4	H15	110.097	C4	C3	H12	109.418
C4	C3	H13	108.312	C4	C5	C6	112.635
C4	C5	H16	109.330	C4	C5	H17	109.305
C5	C4	H14	109.217	C5	C4	H15	108.788
C5	C6	H18	111.539	C5	C6	H19	111.003
C5	C6	H20	110.996	C6	C5	H16	109.527
C6	C5	H17	109.497	C7	C2	H11	108.216
H8	C1	H9	107.866	H8	C1	H10	107.609
H9	C1	H10	107.653	H12	C3	H13	106.198
H14	C4	H15	106.365	H16	C5	H17	106.351
H18	C6	H19	107.797	H18	C6	H20	107.785
H19	C6	H20	107.547	H21	C7	H22	107.787
H21	C7	H23	107.584	H22	C7	H23	107.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.482
2	C	0.138
3	C	-0.364
4	C	-0.305
5	C	-0.162
6	C	-0.419
7	C	-0.577
8	H	0.168
9	H	0.152
10	H	0.129
11	H	0.120
12	H	0.122
13	H	0.121
14	H	0.115
15	H	0.114
16	H	0.116
17	H	0.110
18	H	0.173
19	H	0.131
20	H	0.130
21	H	0.137
22	H	0.169
23	H	0.162

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

	x	y	z	Total
	0.016	-0.054	-0.075	0.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.138	-0.426	0.341
y	-0.426	-48.050	0.341
z	0.341	0.341	-46.667

Traceless
	x	y	z
x	-1.779	-0.426	0.341
y	-0.426	-0.147	0.341
z	0.341	0.341	1.926

Polar
3z²-r²	3.852
x²-y²	-1.088
xy	-0.426
xz	0.341
yz	0.341

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

	x	y	z
x	13.760	0.217	-0.065
y	0.217	10.637	-0.032
z	-0.065	-0.032	9.622

<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/CEP-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/CEP-31G*

States and conformations

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