CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-276.213674
Energy at 298.15K	-276.230662
Nuclear repulsion energy	315.083869

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	3013	41.87
2	A	3030	3006	47.64
3	A	3027	3003	55.62
4	A	3025	3002	77.36
5	A	3022	2999	60.15
6	A	3016	2993	6.26
7	A	2990	2967	69.10
8	A	2966	2943	4.67
9	A	2962	2939	29.42
10	A	2961	2938	35.16
11	A	2956	2933	14.41
12	A	2954	2932	36.51
13	A	2946	2923	65.68
14	A	2936	2913	7.77
15	A	2927	2904	12.89
16	A	2918	2896	8.15
17	A	1491	1479	6.25
18	A	1488	1477	2.37
19	A	1483	1472	2.13
20	A	1478	1467	4.37
21	A	1477	1466	0.39
22	A	1472	1461	1.39
23	A	1467	1456	0.96
24	A	1463	1452	0.37
25	A	1455	1444	0.10
26	A	1398	1387	2.04
27	A	1389	1378	0.48
28	A	1377	1366	2.37
29	A	1364	1353	1.19
30	A	1349	1338	5.24
31	A	1337	1327	5.03
32	A	1311	1301	0.18
33	A	1303	1293	0.33
34	A	1288	1278	0.64
35	A	1251	1241	6.55
36	A	1224	1215	1.70
37	A	1174	1165	0.12
38	A	1159	1150	4.76
39	A	1131	1122	1.31
40	A	1058	1050	2.33
41	A	1029	1021	0.12
42	A	1017	1009	0.65
43	A	994	986	0.48
44	A	940	933	0.02
45	A	920	913	0.06
46	A	906	899	1.39
47	A	893	886	1.59
48	A	878	871	1.47
49	A	799	793	0.73
50	A	769	763	0.13
51	A	722	717	3.00
52	A	466	462	0.33
53	A	423	420	0.05
54	A	396	393	0.07
55	A	294	292	0.01
56	A	293	290	0.04
57	A	248	247	0.00
58	A	240	239	0.00
59	A	218	217	0.02
60	A	140	139	0.01
61	A	125	124	0.01
62	A	78	77	0.01
63	A	58	57	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46450.4 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 46092.8 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 BLYP/6-31G**

A	B	C
0.19989	0.03243	0.02952

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.848	-0.914	-0.045
C2	-1.660	0.031	-0.345
C3	-0.333	-0.571	0.194
C4	0.954	0.185	-0.210
C5	2.248	-0.510	0.271
C6	3.533	0.246	-0.127
C7	-1.940	1.448	0.213
H8	-3.791	-0.516	-0.457
H9	-2.687	-1.915	-0.479
H10	-2.988	-1.041	1.042
H11	-1.566	0.114	-1.446
H12	-0.390	-0.632	1.298
H13	-0.253	-1.615	-0.163
H14	0.986	0.289	-1.311
H15	0.931	1.214	0.193
H16	2.214	-0.622	1.370
H17	2.283	-1.537	-0.138
H18	4.435	-0.276	0.229
H19	3.615	0.345	-1.223
H20	3.546	1.263	0.299
H21	-2.027	1.427	1.313
H22	-1.142	2.161	-0.046
H23	-2.886	1.850	-0.187

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		1.5474	2.5497	3.9609	5.1221	6.4862	2.5435	1.1024	1.1025	1.1040	2.1593	2.8153	2.6907	4.2130	4.3439	5.2643	5.1702	7.3166	6.6894	6.7636	2.8287	3.5165	2.7678
C2	1.5474		1.5538	2.6218	3.9933	5.2020	1.5479	2.2027	2.2042	2.1991	1.1082	2.1800	2.1736	2.8288	2.8988	4.2867	4.2490	6.1303	5.3573	5.3885	2.1982	2.2120	2.1988
C3	2.5497	1.5538		1.5460	2.5830	3.9643	2.5807	3.5188	2.7924	2.8264	2.1628	1.1076	1.1064	2.1783	2.1873	2.8058	2.8086	4.7776	4.2937	4.2923	2.8488	2.8597	3.5389
C4	3.9609	2.6218	1.5460		1.5458	2.5813	3.1856	4.8022	4.2110	4.3134	2.8071	2.1792	2.1680	1.1070	1.1049	2.1764	2.1766	3.5395	2.8524	2.8534	3.5704	2.8853	4.1851
C5	5.1221	3.9933	2.5830	1.5458		1.5428	4.6237	6.0825	5.1853	5.3191	4.2287	2.8342	2.7689	2.1761	2.1704	1.1058	1.1058	2.2001	2.1978	2.1977	4.8079	4.3278	5.6689
C6	6.4862	5.2020	3.9643	2.5813	1.5428		5.6138	7.3705	6.5935	6.7486	5.2681	4.2656	4.2191	2.8093	2.7940	2.1764	2.1769	1.1020	1.1031	1.1030	5.8637	5.0529	6.6165
C7	2.5435	1.5479	2.5807	3.1856	4.6237	5.6138		2.7805	3.5132	2.8249	2.1609	2.8121	3.5173	3.4968	2.8812	4.7835	5.1837	6.6047	5.8431	5.4900	1.1042	1.1010	1.1025
H8	1.1024	2.2027	3.5188	4.8022	6.0825	7.3705	2.7805		1.7817	1.7795	2.5152	3.8283	3.7159	4.9187	5.0708	6.2771	6.1675	8.2581	7.4952	7.5872	3.1656	3.7883	2.5478
H9	1.1025	2.2042	2.7924	4.2110	5.1853	6.5935	3.5132	1.7817		1.7802	2.5113	3.1744	2.4721	4.3629	4.8299	5.3948	4.9961	7.3423	6.7360	7.0392	3.8491	4.3799	3.7812
H10	1.1040	2.1991	2.8264	4.3134	5.3191	6.7486	2.8249	1.7795	1.7802		3.0898	2.6418	3.0430	4.8060	4.6005	5.2287	5.4245	7.5066	7.1171	6.9681	2.6623	3.8527	3.1429
H11	2.1593	1.1082	2.1628	2.8071	4.2287	5.2681	2.1609	2.5152	2.5113	3.0898		3.0772	2.5220	2.5611	3.1828	4.7705	4.3877	6.2428	5.1911	5.5221	3.0902	2.5155	2.5181
H12	2.8153	2.1800	1.1076	2.1792	2.8342	4.2656	2.8121	3.8283	3.1744	2.6418	3.0772		1.7664	3.0909	2.5252	2.6052	3.1672	4.9556	4.8329	4.4821	2.6306	3.1901	3.8203
H13	2.6907	2.1736	1.1064	2.1680	2.7689	4.2191	3.5173	3.7159	2.4721	3.0430	2.5220	1.7664		2.5459	3.0877	3.0696	2.5380	4.8918	4.4646	4.7891	3.8187	3.8816	4.3521
H14	4.2130	2.8288	2.1783	1.1070	2.1761	2.8093	3.4968	4.9187	4.3629	4.8060	2.5611	3.0909	2.5459		1.7667	3.0871	2.5286	3.8202	2.6317	3.1775	4.1548	3.1039	4.3234
H15	4.3439	2.8988	2.1873	1.1049	2.1704	2.7940	2.8812	5.0708	4.8299	4.6005	3.1828	2.5252	3.0877	1.7667		2.5302	3.0825	3.8078	3.1563	2.6172	3.1707	2.2925	3.8886
H16	5.2643	4.2867	2.8058	2.1764	1.1058	2.1764	4.7835	6.2771	5.3948	5.2287	4.7705	2.6052	3.0696	3.0871	2.5302		1.7652	2.5213	3.1023	2.5457	4.7104	4.5846	5.8774
H17	5.1702	4.2490	2.8086	2.1766	1.1058	2.1769	5.1837	6.1675	4.9961	5.4245	4.3877	3.1672	2.5380	2.5286	3.0825	1.7652		2.5208	2.5477	3.1025	5.4288	5.0416	6.1802
H18	7.3166	6.1303	4.7776	3.5395	2.2001	1.1020	6.6047	8.2581	7.3423	7.5066	6.2428	4.9556	4.8918	3.8202	3.8078	2.5213	2.5208		1.7796	1.7795	6.7705	6.0933	7.6352
H19	6.6894	5.3573	4.2937	2.8524	2.1978	1.1031	5.8431	7.4952	6.7360	7.1171	5.1911	4.8329	4.4646	2.6317	3.1563	3.1023	2.5477	1.7796		1.7783	6.2801	5.2267	6.7532
H20	6.7636	5.3885	4.2923	2.8534	2.1977	1.1030	5.4900	7.5872	7.0392	6.9681	5.5221	4.4821	4.7891	3.1775	2.6172	2.5457	3.1025	1.7795	1.7783		5.6671	4.7860	6.4769
H21	2.8287	2.1982	2.8488	3.5704	4.8079	5.8637	1.1042	3.1656	3.8491	2.6623	3.0902	2.6306	3.8187	4.1548	3.1707	4.7104	5.4288	6.7705	6.2801	5.6671		1.7805	1.7795
H22	3.5165	2.2120	2.8597	2.8853	4.3278	5.0529	1.1010	3.7883	4.3799	3.8527	2.5155	3.1901	3.8816	3.1039	2.2925	4.5846	5.0416	6.0933	5.2267	4.7860	1.7805		1.7767
H23	2.7678	2.1988	3.5389	4.1851	5.6689	6.6165	1.1025	2.5478	3.7812	3.1429	2.5181	3.8203	4.3521	4.3234	3.8886	5.8774	6.1802	7.6352	6.7532	6.4769	1.7795	1.7767

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	110.601	C1	C2	C7	110.519
C1	C2	H11	107.648	C2	C1	H8	111.342
C2	C1	H9	111.459	C2	C1	H10	110.969
C2	C3	C4	115.510	C2	C3	H12	108.833
C2	C3	H13	108.411	C2	C7	H21	110.852
C2	C7	H22	112.144	C2	C7	H23	111.004
C3	C2	C7	112.615	C3	C2	H11	107.497
C3	C4	C5	113.322	C3	C4	H14	109.269
C3	C4	H15	110.082	C4	C3	H12	109.302
C4	C3	H13	108.507	C4	C5	C6	113.387
C4	C5	H16	109.198	C4	C5	H17	109.220
C5	C4	H14	109.106	C5	C4	H15	108.784
C5	C6	H18	111.491	C5	C6	H19	111.250
C5	C6	H20	111.244	C6	C5	H16	109.405
C6	C5	H17	109.447	C7	C2	H11	107.747
H8	C1	H9	107.809	H8	C1	H10	107.511
H9	C1	H10	107.563	H12	C3	H13	105.842
H14	C4	H15	106.014	H16	C5	H17	105.912
H18	C6	H19	107.616	H18	C6	H20	107.613
H19	C6	H20	107.426	H21	C7	H22	107.678
H21	C7	H23	107.491	H22	C7	H23	107.467

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.278
2	C	-0.020
3	C	-0.131
4	C	-0.141
5	C	-0.142
6	C	-0.284
7	C	-0.279
8	H	0.082
9	H	0.084
10	H	0.086
11	H	0.064
12	H	0.068
13	H	0.068
14	H	0.071
15	H	0.077
16	H	0.077
17	H	0.076
18	H	0.085
19	H	0.089
20	H	0.089
21	H	0.085
22	H	0.089
23	H	0.083

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

	x	y	z	Total
	0.023	-0.006	-0.041	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.961	-0.234	0.213
y	-0.234	-48.561	0.186
z	0.213	0.186	-47.975

Traceless
	x	y	z
x	-0.693	-0.234	0.213
y	-0.234	-0.092	0.186
z	0.213	0.186	0.785

Polar
3z²-r²	1.571
x²-y²	-0.400
xy	-0.234
xz	0.213
yz	0.186

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

	x	y	z
x	14.044	0.031	0.027
y	0.031	11.071	-0.004
z	0.027	-0.004	10.296

<r²> (average value of r²) Å²

<r²>	393.971
(<r²>)^1/2	19.849

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

using model chemistry: BLYP/6-31G**

States and conformations

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

using model chemistry: BLYP/6-31G**

States and conformations

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