CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-274.701043
Energy at 298.15K	-274.718136
Nuclear repulsion energy	314.227731

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	3016	38.00
2	A	3030	3011	106.78
3	A	3028	3008	40.82
4	A	3027	3007	74.43
5	A	3024	3004	28.15
6	A	3016	2997	3.71
7	A	3007	2987	22.88
8	A	2980	2960	1.99
9	A	2971	2952	25.41
10	A	2967	2948	14.03
11	A	2967	2947	36.70
12	A	2961	2942	57.52
13	A	2960	2940	12.85
14	A	2951	2932	2.17
15	A	2945	2926	8.42
16	A	2940	2920	5.50
17	A	1543	1533	14.73
18	A	1538	1528	2.35
19	A	1535	1525	2.91
20	A	1532	1522	6.60
21	A	1527	1517	2.13
22	A	1523	1514	1.84
23	A	1521	1511	1.03
24	A	1512	1502	0.18
25	A	1503	1493	0.24
26	A	1429	1419	5.03
27	A	1422	1413	2.05
28	A	1411	1402	5.37
29	A	1366	1357	4.65
30	A	1361	1352	5.02
31	A	1355	1346	0.79
32	A	1339	1330	0.16
33	A	1334	1325	0.61
34	A	1319	1311	0.57
35	A	1286	1278	0.51
36	A	1256	1248	1.41
37	A	1196	1188	0.27
38	A	1174	1167	7.35
39	A	1139	1132	1.21
40	A	1073	1066	8.18
41	A	1049	1042	1.63
42	A	1008	1002	0.25
43	A	975	969	0.54
44	A	959	952	0.52
45	A	940	934	1.00
46	A	922	916	1.15
47	A	904	898	1.17
48	A	879	873	2.73
49	A	806	801	1.22
50	A	776	771	0.11
51	A	734	729	5.12
52	A	471	468	0.47
53	A	425	423	0.18
54	A	398	395	0.11
55	A	299	297	0.05
56	A	294	292	0.00
57	A	254	253	0.00
58	A	239	237	0.00
59	A	224	222	0.01
60	A	142	141	0.01
61	A	128	127	0.03
62	A	77	76	0.01
63	A	62	62	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46980.4 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 46675.1 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/3-21G*

A	B	C
0.19838	0.03229	0.02946

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.862	-0.909	-0.048
C2	-1.661	0.034	-0.359
C3	-0.337	-0.578	0.201
C4	0.956	0.172	-0.236
C5	2.251	-0.506	0.302
C6	3.540	0.248	-0.138
C7	-1.934	1.452	0.224
H8	-3.800	-0.495	-0.455
H9	-2.701	-1.909	-0.487
H10	-2.980	-1.025	1.044
H11	-1.560	0.119	-1.458
H12	-0.396	-0.595	1.307
H13	-0.263	-1.629	-0.138
H14	0.999	0.207	-1.341
H15	0.925	1.216	0.124
H16	2.205	-0.546	1.406
H17	2.291	-1.549	-0.061
H18	4.443	-0.248	0.256
H19	3.614	0.278	-1.238
H20	3.526	1.287	0.234
H21	-2.038	1.393	1.323
H22	-1.116	2.151	-0.012
H23	-2.870	1.866	-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		1.5582	2.5589	3.9724	5.1406	6.5056	2.5510	1.1035	1.1036	1.1045	2.1773	2.8312	2.6983	4.2216	4.3456	5.2840	5.1919	7.3408	6.6902	6.7603	2.8035	3.5231	2.7787
C2	1.5582		1.5627	2.6233	4.0037	5.2094	1.5576	2.2062	2.2073	2.1975	1.1073	2.1844	2.1837	2.8405	2.8838	4.2892	4.2669	6.1411	5.3529	5.3686	2.1952	2.2135	2.2022
C3	2.5589	1.5627		1.5574	2.5906	3.9776	2.5836	3.5264	2.7992	2.8100	2.1766	1.1072	1.1069	2.1863	2.1947	2.8130	2.8131	4.7913	4.2908	4.2892	2.8352	2.8461	3.5422
C4	3.9724	2.6233	1.5574		1.5575	2.5865	3.1945	4.8080	4.2152	4.3084	2.7977	2.1902	2.1774	1.1067	1.1047	2.1847	2.1850	3.5465	2.8424	2.8403	3.5893	2.8736	4.1848
C5	5.1406	4.0037	2.5906	1.5575		1.5559	4.6213	6.0985	5.2073	5.3087	4.2441	2.8325	2.7886	2.1853	2.1805	1.1057	1.1056	2.2075	2.2008	2.2005	4.8000	4.3000	5.6652
C6	6.5056	5.2094	3.9776	2.5865	1.5559		5.6167	7.3842	6.6120	6.7467	5.2694	4.2758	4.2405	2.8118	2.8006	2.1891	2.1895	1.1031	1.1037	1.1038	5.8779	5.0310	6.6113
C7	2.5510	1.5576	2.5836	3.1945	4.6213	5.6167		2.7812	3.5195	2.8103	2.1791	2.7805	3.5241	3.5507	2.8708	4.7462	5.1902	6.6003	5.8567	5.4628	1.1047	1.1021	1.1036
H8	1.1035	2.2062	3.5264	4.8080	6.0985	7.3842	2.7812		1.7906	1.7891	2.5304	3.8349	3.7282	4.9306	5.0589	6.2876	6.1939	8.2776	7.4954	7.5712	3.1362	3.7955	2.5520
H9	1.1036	2.2073	2.7992	4.2152	5.2073	6.6120	3.5195	1.7906		1.7899	2.5213	3.2030	2.4790	4.3468	4.8256	5.4327	5.0228	7.3722	6.7249	7.0361	3.8236	4.3839	3.7903
H10	1.1045	2.1975	2.8100	4.3084	5.3087	6.7467	2.8103	1.7891	1.7899		3.0962	2.6328	3.0239	4.7997	4.5950	5.2198	5.4105	7.5048	7.0980	6.9513	2.6101	3.8305	3.1446
H11	2.1773	1.1073	2.1766	2.7977	4.2441	5.2694	2.1791	2.5304	2.5213	3.0962		3.0843	2.5461	2.5630	3.1435	4.7774	4.4228	6.2538	5.1809	5.4857	3.0962	2.5335	2.5262
H12	2.8312	2.1844	1.1072	2.1902	2.8325	4.2758	2.7805	3.8349	3.2030	2.6328	3.0843		1.7816	3.0986	2.5347	2.6033	3.1618	4.9635	4.8287	4.4800	2.5791	3.1303	3.7973
H13	2.6983	2.1837	1.1069	2.1774	2.7886	4.2405	3.5241	3.7282	2.4790	3.0239	2.5461	1.7816		2.5321	3.0945	3.1063	2.5559	4.9202	4.4585	4.7955	3.7973	3.8772	4.3611
H14	4.2216	2.8405	2.1863	1.1067	2.1853	2.8118	3.5507	4.9306	4.3468	4.7997	2.5630	3.0986	2.5321		1.7810	3.0935	2.5278	3.8237	2.6179	3.1678	4.2103	3.1654	4.3651
H15	4.3456	2.8838	2.1947	1.1047	2.1805	2.8006	2.8708	5.0589	4.8256	4.5950	3.1435	2.5347	3.0945	1.7810		2.5275	3.0896	3.8130	3.1569	2.6042	3.2007	2.2486	3.8632
H16	5.2840	4.2892	2.8130	2.1847	1.1057	2.1891	4.7462	6.2876	5.4327	5.2198	4.7774	2.6033	3.1063	3.0935	2.5275		1.7793	2.5333	3.1072	2.5447	4.6660	4.5070	5.8416
H17	5.1919	4.2669	2.8131	2.1850	1.1056	2.1895	5.1902	6.1939	5.0228	5.4105	4.4228	3.1618	2.5559	2.5278	3.0896	1.7793		2.5350	2.5445	3.1073	5.4136	5.0294	6.1899
H18	7.3408	6.1411	4.7913	3.5465	2.2075	1.1031	6.6003	8.2776	7.3722	7.5048	6.2538	4.9635	4.9202	3.8237	3.8130	2.5333	2.5350		1.7882	1.7882	6.7698	6.0603	7.6258
H19	6.6902	5.3529	4.2908	2.8424	2.2008	1.1037	5.8567	7.4954	6.7249	7.0980	5.1809	4.8287	4.4585	2.6179	3.1569	3.1072	2.5445	1.7882		1.7871	6.3040	5.2327	6.7578
H20	6.7603	5.3686	4.2892	2.8403	2.2005	1.1038	5.4628	7.5712	7.0361	6.9513	5.4857	4.4800	4.7955	3.1678	2.6042	2.5447	3.1073	1.7882	1.7871		5.6698	4.7277	6.4362
H21	2.8035	2.1952	2.8352	3.5893	4.8000	5.8779	1.1047	3.1362	3.8236	2.6101	3.0962	2.5791	3.7973	4.2103	3.2007	4.6660	5.4136	6.7698	6.3040	5.6698		1.7900	1.7892
H22	3.5231	2.2135	2.8461	2.8736	4.3000	5.0310	1.1021	3.7955	4.3839	3.8305	2.5335	3.1303	3.8772	3.1654	2.2486	4.5070	5.0294	6.0603	5.2327	4.7277	1.7900		1.7863
H23	2.7787	2.2022	3.5422	4.1848	5.6652	6.6113	1.1036	2.5520	3.7903	3.1446	2.5262	3.7973	4.3611	4.3651	3.8632	5.8416	6.1899	7.6258	6.7578	6.4362	1.7892	1.7863

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	110.156	C1	C2	C7	109.914
C1	C2	H11	108.352	C2	C1	H8	110.803
C2	C1	H9	110.887	C2	C1	H10	110.066
C2	C3	C4	114.446	C2	C3	H12	108.597
C2	C3	H13	108.565	C2	C7	H21	109.916
C2	C7	H22	111.506	C2	C7	H23	110.525
C3	C2	C7	111.789	C3	C2	H11	108.004
C3	C4	C5	112.541	C3	C4	H14	109.129
C3	C4	H15	109.900	C4	C3	H12	109.403
C4	C3	H13	108.438	C4	C5	C6	112.356
C4	C5	H16	109.057	C4	C5	H17	109.085
C5	C4	H14	109.048	C5	C4	H15	108.789
C5	C6	H18	111.095	C5	C6	H19	110.530
C5	C6	H20	110.504	C6	C5	H16	109.506
C6	C5	H17	109.542	C7	C2	H11	108.530
H8	C1	H9	108.443	H8	C1	H10	108.247
H9	C1	H10	108.312	H12	C3	H13	107.148
H14	C4	H15	107.293	H16	C5	H17	107.156
H18	C6	H19	108.254	H18	C6	H20	108.250
H19	C6	H20	108.110	H21	C7	H22	108.410
H21	C7	H23	108.228	H22	C7	H23	108.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.496
2	C	-0.212
3	C	-0.308
4	C	-0.337
5	C	-0.344
6	C	-0.517
7	C	-0.502
8	H	0.169
9	H	0.169
10	H	0.170
11	H	0.168
12	H	0.163
13	H	0.166
14	H	0.166
15	H	0.173
16	H	0.170
17	H	0.170
18	H	0.172
19	H	0.173
20	H	0.172
21	H	0.169
22	H	0.176
23	H	0.170

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

	x	y	z	Total
	0.018	-0.002	-0.029	0.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.826	-0.195	0.169
y	-0.195	-48.525	0.187
z	0.169	0.187	-48.073

Traceless
	x	y	z
x	-0.526	-0.195	0.169
y	-0.195	-0.075	0.187
z	0.169	0.187	0.602

Polar
3z²-r²	1.204
x²-y²	-0.301
xy	-0.195
xz	0.169
yz	0.187

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

	x	y	z
x	13.059	0.008	0.030
y	0.008	10.273	0.021
z	0.030	0.021	9.618

<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/3-21G*

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: BLYP/3-21G*

States and conformations

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