CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-276.214626
Energy at 298.15K	-276.231574
Nuclear repulsion energy	315.328320

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3027	3010	39.50
2	A	3021	3004	44.53
3	A	3017	3000	52.62
4	A	3016	2999	72.61
5	A	3013	2996	55.67
6	A	3006	2990	6.24
7	A	2981	2965	64.09
8	A	2957	2940	6.91
9	A	2954	2938	32.84
10	A	2953	2937	27.63
11	A	2947	2931	31.19
12	A	2947	2930	19.00
13	A	2938	2922	59.72
14	A	2928	2912	7.10
15	A	2919	2903	11.05
16	A	2910	2893	7.92
17	A	1477	1469	5.02
18	A	1474	1466	2.94
19	A	1469	1461	2.05
20	A	1464	1456	3.94
21	A	1463	1455	0.32
22	A	1457	1449	1.24
23	A	1452	1444	0.91
24	A	1447	1439	0.39
25	A	1440	1432	0.09
26	A	1385	1378	1.67
27	A	1375	1367	0.39
28	A	1362	1355	1.81
29	A	1350	1343	1.47
30	A	1340	1333	4.93
31	A	1331	1323	5.05
32	A	1306	1299	0.22
33	A	1297	1290	0.34
34	A	1283	1276	0.60
35	A	1248	1241	7.69
36	A	1220	1213	1.48
37	A	1171	1165	0.13
38	A	1156	1150	4.35
39	A	1128	1121	1.20
40	A	1055	1049	1.80
41	A	1030	1025	0.12
42	A	1013	1007	0.46
43	A	993	987	0.32
44	A	938	933	0.02
45	A	918	913	0.08
46	A	902	897	1.04
47	A	889	885	1.25
48	A	875	870	1.12
49	A	797	793	0.55
50	A	766	762	0.11
51	A	718	714	2.73
52	A	463	461	0.34
53	A	419	417	0.03
54	A	393	390	0.07
55	A	292	291	0.01
56	A	291	289	0.04
57	A	244	243	0.00
58	A	236	235	0.00
59	A	213	212	0.02
60	A	137	136	0.01
61	A	123	123	0.01
62	A	77	76	0.01
63	A	56	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46232.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 45978.2 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(2df,p)

A	B	C
0.20005	0.03249	0.02958

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.844	-0.915	-0.050
C2	-1.657	0.032	-0.344
C3	-0.333	-0.568	0.199
C4	0.953	0.184	-0.212
C5	2.245	-0.507	0.276
C6	3.530	0.244	-0.131
C7	-1.941	1.446	0.214
H8	-3.785	-0.518	-0.463
H9	-2.679	-1.914	-0.484
H10	-2.986	-1.044	1.037
H11	-1.559	0.116	-1.444
H12	-0.389	-0.621	1.303
H13	-0.254	-1.615	-0.149
H14	0.985	0.277	-1.314
H15	0.930	1.216	0.180
H16	2.211	-0.608	1.376
H17	2.280	-1.538	-0.122
H18	4.432	-0.274	0.231
H19	3.611	0.331	-1.227
H20	3.542	1.266	0.283
H21	-2.032	1.424	1.314
H22	-1.144	2.161	-0.041
H23	-2.886	1.847	-0.188

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		1.5465	2.5470	3.9555	5.1158	6.4783	2.5417	1.1021	1.1021	1.1037	2.1583	2.8179	2.6846	4.2046	4.3401	5.2608	5.1615	7.3089	6.6785	6.7562	2.8264	3.5143	2.7657
C2	1.5465		1.5520	2.6174	3.9878	5.1951	1.5471	2.2012	2.2026	2.1980	1.1073	2.1789	2.1721	2.8249	2.8933	4.2811	4.2437	6.1233	5.3498	5.3802	2.1973	2.2108	2.1975
C3	2.5470	1.5520		1.5448	2.5799	3.9604	2.5779	3.5156	2.7900	2.8229	2.1610	1.1071	1.1058	2.1771	2.1860	2.8030	2.8046	4.7735	4.2889	4.2879	2.8460	2.8570	3.5357
C4	3.9555	2.6174	1.5448		1.5447	2.5788	3.1858	4.7960	4.2031	4.3104	2.7981	2.1781	2.1668	1.1064	1.1044	2.1751	2.1753	3.5367	2.8494	2.8498	3.5740	2.8865	4.1833
C5	5.1158	3.9878	2.5799	1.5447		1.5423	4.6200	6.0756	5.1778	5.3135	4.2209	2.8301	2.7667	2.1752	2.1694	1.1052	1.1052	2.1991	2.1969	2.1968	4.8062	4.3245	5.6642
C6	6.4783	5.1951	3.9604	2.5788	1.5423		5.6116	7.3617	6.5826	6.7434	5.2564	4.2617	4.2156	2.8062	2.7922	2.1762	2.1767	1.1015	1.1027	1.1027	5.8658	5.0515	6.6125
C7	2.5417	1.5471	2.5779	3.1858	4.6200	5.6116		2.7779	3.5109	2.8232	2.1600	2.8052	3.5142	3.5018	2.8808	4.7757	5.1798	6.6007	5.8435	5.4864	1.1039	1.1006	1.1021
H8	1.1021	2.2012	3.5156	4.7960	6.0756	7.3617	2.7779		1.7815	1.7790	2.5143	3.8289	3.7110	4.9103	5.0650	6.2722	6.1593	8.2496	7.4839	7.5780	3.1623	3.7854	2.5449
H9	1.1021	2.2026	2.7900	4.2031	5.1778	6.5826	3.5109	1.7815		1.7796	2.5095	3.1797	2.4665	4.3494	4.8237	5.3926	4.9862	7.3326	6.7200	7.0291	3.8465	4.3771	3.7785
H10	1.1037	2.1980	2.8229	4.3104	5.3135	6.7434	2.8232	1.7790	1.7796		3.0884	2.6442	3.0328	4.8001	4.6018	5.2260	5.4139	7.5008	7.1089	6.9656	2.6601	3.8504	3.1413
H11	2.1583	1.1073	2.1610	2.7981	4.2209	5.2564	2.1600	2.5143	2.5095	3.0884		3.0753	2.5247	2.5521	3.1692	4.7629	4.3835	6.2323	5.1787	5.5066	3.0889	2.5143	2.5169
H12	2.8179	2.1789	1.1071	2.1781	2.8301	4.2617	2.8052	3.8289	3.1797	2.6442	3.0753		1.7651	3.0895	2.5252	2.6011	3.1610	4.9508	4.8282	4.4787	2.6231	3.1804	3.8142
H13	2.6846	2.1721	1.1058	2.1668	2.7667	4.2156	3.5142	3.7110	2.4665	3.0328	2.5247	1.7651		2.5440	3.0862	3.0686	2.5348	4.8886	4.4594	4.7852	3.8127	3.8805	4.3488
H14	4.2046	2.8249	2.1771	1.1064	2.1752	2.8062	3.5018	4.9103	4.3494	4.8001	2.5521	3.0895	2.5440		1.7654	3.0858	2.5284	3.8171	2.6280	3.1728	4.1619	3.1140	4.3258
H15	4.3401	2.8933	2.1860	1.1044	2.1694	2.7922	2.8808	5.0650	4.8237	4.6018	3.1692	2.5252	3.0862	1.7654		2.5288	3.0811	3.8053	3.1545	2.6142	3.1785	2.2897	3.8854
H16	5.2608	4.2811	2.8030	2.1751	1.1052	2.1762	4.7757	6.2722	5.3926	5.2260	4.7629	2.6011	3.0686	3.0858	2.5288		1.7640	2.5207	3.1014	2.5455	4.7044	4.5743	5.8691
H17	5.1615	4.2437	2.8046	2.1753	1.1052	2.1767	5.1798	6.1593	4.9862	5.4139	4.3835	3.1610	2.5348	2.5284	3.0811	1.7640		2.5206	2.5470	3.1016	5.4239	5.0400	6.1757
H18	7.3089	6.1233	4.7735	3.5367	2.1991	1.1015	6.6007	8.2496	7.3326	7.5008	6.2323	4.9508	4.8886	3.8171	3.8053	2.5207	2.5206		1.7793	1.7793	6.7698	6.0896	7.6299
H19	6.6785	5.3498	4.2889	2.8494	2.1969	1.1027	5.8435	7.4839	6.7200	7.1089	5.1787	4.8282	4.4594	2.6280	3.1545	3.1014	2.5470	1.7793		1.7777	6.2845	5.2308	6.7517
H20	6.7562	5.3802	4.2879	2.8498	2.1968	1.1027	5.4864	7.5780	7.0291	6.9656	5.5066	4.4787	4.7852	3.1728	2.6142	2.5455	3.1016	1.7793	1.7777		5.6707	4.7812	6.4710
H21	2.8264	2.1973	2.8460	3.5740	4.8062	5.8658	1.1039	3.1623	3.8465	2.6601	3.0889	2.6231	3.8127	4.1619	3.1785	4.7044	5.4239	6.7698	6.2845	5.6707		1.7800	1.7789
H22	3.5143	2.2108	2.8570	2.8865	4.3245	5.0515	1.1006	3.7854	4.3771	3.8504	2.5143	3.1804	3.8805	3.1140	2.2897	4.5743	5.0400	6.0896	5.2308	4.7812	1.7800		1.7762
H23	2.7657	2.1975	3.5357	4.1833	5.6642	6.6125	1.1021	2.5449	3.7785	3.1413	2.5169	3.8142	4.3488	4.3258	3.8854	5.8691	6.1757	7.6299	6.7517	6.4710	1.7789	1.7762

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	110.576	C1	C2	C7	110.494
C1	C2	H11	107.684	C2	C1	H8	111.318
C2	C1	H9	111.430	C2	C1	H10	110.970
C2	C3	C4	115.385	C2	C3	H12	108.901
C2	C3	H13	108.455	C2	C7	H21	110.858
C2	C7	H22	112.132	C2	C7	H23	110.979
C3	C2	C7	112.577	C3	C2	H11	107.525
C3	C4	C5	113.244	C3	C4	H14	109.287
C3	C4	H15	110.100	C4	C3	H12	109.331
C4	C3	H13	108.531	C4	C5	C6	113.304
C4	C5	H16	109.209	C4	C5	H17	109.229
C5	C4	H14	109.148	C5	C4	H15	108.821
C5	C6	H18	111.474	C5	C6	H19	111.227
C5	C6	H20	111.221	C6	C5	H16	109.451
C6	C5	H17	109.493	C7	C2	H11	107.778
H8	C1	H9	107.852	H8	C1	H10	107.520
H9	C1	H10	107.567	H12	C3	H13	105.809
H14	C4	H15	105.981	H16	C5	H17	105.886
H18	C6	H19	107.650	H18	C6	H20	107.646
H19	C6	H20	107.425	H21	C7	H22	107.692
H21	C7	H23	107.486	H22	C7	H23	107.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.353
2	C	0.085
3	C	-0.129
4	C	-0.134
5	C	-0.125
6	C	-0.342
7	C	-0.344
8	H	0.091
9	H	0.092
10	H	0.095
11	H	0.048
12	H	0.070
13	H	0.069
14	H	0.072
15	H	0.079
16	H	0.076
17	H	0.076
18	H	0.094
19	H	0.098
20	H	0.098
21	H	0.094
22	H	0.098
23	H	0.092

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

	x	y	z	Total
	0.024	-0.016	-0.048	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.242	-0.318	0.267
y	-0.318	-48.623	0.225
z	0.267	0.225	-47.837

Traceless
	x	y	z
x	-1.011	-0.318	0.267
y	-0.318	-0.084	0.225
z	0.267	0.225	1.095

Polar
3z²-r²	2.190
x²-y²	-0.618
xy	-0.318
xz	0.267
yz	0.225

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

	x	y	z
x	14.399	0.059	0.015
y	0.059	11.296	-0.015
z	0.015	-0.015	10.422

<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: BLYP/6-31G(2df,p)

States and conformations

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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