CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-276.332658
Energy at 298.15K	-276.349958
Nuclear repulsion energy	316.641711

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3001	43.81
2	A	3113	2994	50.71
3	A	3110	2992	59.96
4	A	3109	2991	102.33
5	A	3106	2988	50.78
6	A	3098	2981	6.31
7	A	3075	2958	62.83
8	A	3047	2931	2.90
9	A	3037	2922	8.93
10	A	3035	2920	38.49
11	A	3035	2919	29.15
12	A	3029	2914	42.20
13	A	3023	2908	70.11
14	A	3013	2899	7.70
15	A	3004	2890	15.11
16	A	2996	2882	7.72
17	A	1558	1499	10.77
18	A	1554	1495	7.76
19	A	1549	1490	3.58
20	A	1545	1486	6.44
21	A	1545	1486	2.73
22	A	1539	1481	2.61
23	A	1536	1477	0.28
24	A	1535	1477	1.91
25	A	1526	1468	0.24
26	A	1465	1409	5.13
27	A	1459	1404	2.97
28	A	1447	1392	7.01
29	A	1415	1362	1.42
30	A	1408	1354	5.22
31	A	1397	1344	4.37
32	A	1376	1323	0.54
33	A	1354	1303	0.26
34	A	1343	1292	0.67
35	A	1322	1272	0.51
36	A	1283	1234	1.16
37	A	1235	1188	0.26
38	A	1217	1171	5.52
39	A	1185	1140	1.41
40	A	1113	1070	5.41
41	A	1083	1042	0.07
42	A	1070	1029	1.10
43	A	1042	1003	0.86
44	A	990	952	0.01
45	A	968	931	0.06
46	A	955	918	1.89
47	A	940	905	2.38
48	A	919	884	2.23
49	A	836	805	1.13
50	A	810	779	0.12
51	A	758	729	4.14
52	A	489	470	0.39
53	A	442	426	0.10
54	A	415	399	0.09
55	A	306	295	0.00
56	A	305	294	0.04
57	A	250	241	0.00
58	A	241	232	0.00
59	A	221	212	0.02
60	A	143	137	0.01
61	A	130	125	0.03
62	A	79	76	0.01
63	A	58	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48152.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 46322.7 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/6-31G

A	B	C
0.20163	0.03280	0.02984

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.837	-0.907	-0.045
C2	-1.651	0.031	-0.346
C3	-0.332	-0.572	0.196
C4	0.947	0.186	-0.205
C5	2.236	-0.513	0.267
C6	3.513	0.246	-0.127
C7	-1.924	1.442	0.212
H8	-3.772	-0.508	-0.457
H9	-2.676	-1.903	-0.474
H10	-2.972	-1.026	1.038
H11	-1.553	0.112	-1.442
H12	-0.394	-0.629	1.294
H13	-0.251	-1.610	-0.162
H14	0.977	0.294	-1.301
H15	0.926	1.206	0.205
H16	2.202	-0.631	1.360
H17	2.269	-1.530	-0.150
H18	4.413	-0.274	0.221
H19	3.588	0.352	-1.217
H20	3.522	1.255	0.306
H21	-2.003	1.415	1.307
H22	-1.129	2.148	-0.050
H23	-2.867	1.842	-0.181

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		1.5418	2.5386	3.9420	5.0980	6.4545	2.5331	1.0967	1.0968	1.0983	2.1530	2.8004	2.6822	4.1911	4.3225	5.2389	5.1451	7.2823	6.6512	6.7250	2.8133	3.5000	2.7517
C2	1.5418		1.5477	2.6062	3.9723	5.1729	1.5420	2.1916	2.1927	2.1864	1.1026	2.1696	2.1645	2.8080	2.8849	4.2657	4.2237	6.0976	5.3202	5.3548	2.1852	2.2006	2.1874
C3	2.5386	1.5477		1.5399	2.5700	3.9446	2.5670	3.5018	2.7775	2.8082	2.1541	1.1020	1.1009	2.1688	2.1776	2.7899	2.7937	4.7544	4.2681	4.2660	2.8242	2.8448	3.5200
C4	3.9420	2.6062	1.5399		1.5406	2.5680	3.1615	4.7765	4.1907	4.2868	2.7904	2.1705	2.1595	1.1013	1.0993	2.1669	2.1669	3.5221	2.8329	2.8339	3.5362	2.8607	4.1578
C5	5.0980	3.9723	2.5700	1.5406		1.5371	4.5969	6.0517	5.1585	5.2901	4.2038	2.8257	2.7522	2.1671	2.1618	1.1002	1.1001	2.1902	2.1859	2.1859	4.7720	4.3017	5.6377
C6	6.4545	5.1729	3.9446	2.5680	1.5371		5.5774	7.3316	6.5608	6.7109	5.2361	4.2485	4.1974	2.7951	2.7792	2.1684	2.1688	1.0963	1.0974	1.0974	5.8186	5.0170	6.5766
C7	2.5331	1.5420	2.5670	3.1615	4.5969	5.5774		2.7687	3.4967	2.8055	2.1541	2.7931	3.5003	3.4673	2.8598	4.7585	5.1523	6.5652	5.7976	5.4495	1.0986	1.0953	1.0968
H8	1.0967	2.1916	3.5018	4.7765	6.0517	7.3316	2.7687		1.7745	1.7728	2.5053	3.8073	3.7010	4.8897	5.0444	6.2458	6.1347	8.2163	7.4490	7.5422	3.1526	3.7693	2.5330
H9	1.0968	2.1927	2.7775	4.1907	5.1585	6.5608	3.4967	1.7745		1.7736	2.5015	3.1561	2.4621	4.3422	4.8061	5.3646	4.9695	7.3065	6.6987	6.9991	3.8258	4.3573	3.7611
H10	1.0983	2.1864	2.8082	4.2868	5.2901	6.7109	2.8055	1.7728	1.7736		3.0753	2.6216	3.0306	4.7760	4.5683	5.1995	5.3980	7.4681	7.0726	6.9214	2.6397	3.8284	3.1174
H11	2.1530	1.1026	2.1541	2.7904	4.2038	5.2361	2.1541	2.5053	2.5015	3.0753		3.0627	2.5101	2.5408	3.1708	4.7444	4.3562	6.2057	5.1520	5.4875	3.0752	2.5022	2.5109
H12	2.8004	2.1696	1.1020	2.1705	2.8257	4.2485	2.7931	3.8073	3.1561	2.6216	3.0627		1.7615	3.0768	2.5086	2.5967	3.1606	4.9376	4.8086	4.4558	2.6016	3.1717	3.7942
H13	2.6822	2.1645	1.1009	2.1595	2.7522	4.1974	3.5003	3.7010	2.4621	3.0306	2.5101	1.7615		2.5363	3.0737	3.0486	2.5217	4.8666	4.4389	4.7601	3.7919	3.8608	4.3307
H14	4.1911	2.8080	2.1688	1.1013	2.1671	2.7951	3.4673	4.8897	4.3422	4.7760	2.5408	3.0768	2.5363		1.7609	3.0727	2.5143	3.8007	2.6131	3.1589	4.1162	3.0717	4.2922
H15	4.3225	2.8849	2.1776	1.0993	2.1618	2.7792	2.8598	5.0444	4.8061	4.5683	3.1708	2.5086	3.0737	1.7609		2.5176	3.0681	3.7880	3.1363	2.5979	3.1370	2.2750	3.8651
H16	5.2389	4.2657	2.7899	2.1669	1.1002	2.1684	4.7585	6.2458	5.3646	5.1995	4.7444	2.5967	3.0486	3.0727	2.5176		1.7591	2.5125	3.0871	2.5319	4.6773	4.5619	5.8469
H17	5.1451	4.2237	2.7937	2.1669	1.1001	2.1688	5.1523	6.1347	4.9695	5.3980	4.3562	3.1606	2.5217	2.5143	3.0681	1.7591		2.5120	2.5337	3.0873	5.3900	5.0085	6.1438
H18	7.2823	6.0976	4.7544	3.5221	2.1902	1.0963	6.5652	8.2163	7.3065	7.4681	6.2057	4.9376	4.8666	3.8007	3.7880	2.5125	2.5120		1.7720	1.7720	6.7233	6.0541	7.5916
H19	6.6512	5.3202	4.2681	2.8329	2.1859	1.0974	5.7976	7.4490	6.6987	7.0726	5.1520	4.8086	4.4389	2.6131	3.1363	3.0871	2.5337	1.7720		1.7711	6.2263	5.1803	6.7050
H20	6.7250	5.3548	4.2660	2.8339	2.1859	1.0974	5.4495	7.5422	6.9991	6.9214	5.4875	4.4558	4.7601	3.1589	2.5979	2.5319	3.0873	1.7720	1.7711		5.6173	4.7487	6.4336
H21	2.8133	2.1852	2.8242	3.5362	4.7720	5.8186	1.0986	3.1526	3.8258	2.6397	3.0752	2.6016	3.7919	4.1162	3.1370	4.6773	5.3900	6.7233	6.2263	5.6173		1.7737	1.7728
H22	3.5000	2.2006	2.8448	2.8607	4.3017	5.0170	1.0953	3.7693	4.3573	3.8284	2.5022	3.1717	3.8608	3.0717	2.2750	4.5619	5.0085	6.0541	5.1803	4.7487	1.7737		1.7697
H23	2.7517	2.1874	3.5200	4.1578	5.6377	6.5766	1.0968	2.5330	3.7611	3.1174	2.5109	3.7942	4.3307	4.2922	3.8651	5.8469	6.1438	7.5916	6.7050	6.4336	1.7728	1.7697

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	110.507	C1	C2	C7	110.449
C1	C2	H11	107.858	C2	C1	H8	111.203
C2	C1	H9	111.285	C2	C1	H10	110.688
C2	C3	C4	115.143	C2	C3	H12	108.772
C2	C3	H13	108.434	C2	C7	H21	110.572
C2	C7	H22	111.992	C2	C7	H23	110.850
C3	C2	C7	112.366	C3	C2	H11	107.548
C3	C4	C5	113.079	C3	C4	H14	109.265
C3	C4	H15	110.072	C4	C3	H12	109.360
C4	C3	H13	108.572	C4	C5	C6	113.105
C4	C5	H16	109.143	C4	C5	H17	109.151
C5	C4	H14	109.094	C5	C4	H15	108.800
C5	C6	H18	111.457	C5	C6	H19	111.043
C5	C6	H20	111.040	C6	C5	H16	109.499
C6	C5	H17	109.537	C7	C2	H11	107.931
H8	C1	H9	107.988	H8	C1	H10	107.734
H9	C1	H10	107.790	H12	C3	H13	106.186
H14	C4	H15	106.301	H16	C5	H17	106.168
H18	C6	H19	107.764	H18	C6	H20	107.762
H19	C6	H20	107.603	H21	C7	H22	107.892
H21	C7	H23	107.705	H22	C7	H23	107.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	-0.087
3	C	-0.225
4	C	-0.236
5	C	-0.237
6	C	-0.405
7	C	-0.402
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.115
12	H	0.115
13	H	0.117
14	H	0.118
15	H	0.124
16	H	0.123
17	H	0.122
18	H	0.129
19	H	0.131
20	H	0.130
21	H	0.126
22	H	0.133
23	H	0.127

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

	x	y	z	Total
	0.024	-0.005	-0.040	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.890	-0.214	0.207
y	-0.214	-48.558	0.191
z	0.207	0.191	-48.016

Traceless
	x	y	z
x	-0.603	-0.214	0.207
y	-0.214	-0.105	0.191
z	0.207	0.191	0.708

Polar
3z²-r²	1.416
x²-y²	-0.332
xy	-0.214
xz	0.207
yz	0.191

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

	x	y	z
x	12.992	-0.001	0.027
y	-0.001	10.534	0.012
z	0.027	0.012	9.955

<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/6-31G

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/6-31G

States and conformations

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