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	-276.420814
Energy at 298.15K	-276.438028
Nuclear repulsion energy	317.507570

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	3116	2994	39.12
2	A	3110	2988	44.28
3	A	3107	2985	50.51
4	A	3105	2983	73.19
5	A	3102	2980	58.91
6	A	3096	2974	6.21
7	A	3072	2952	63.18
8	A	3048	2929	3.22
9	A	3039	2920	10.52
10	A	3037	2918	34.37
11	A	3036	2917	28.45
12	A	3030	2911	38.14
13	A	3025	2906	58.78
14	A	3015	2897	9.55
15	A	3006	2889	13.20
16	A	3000	2883	5.81
17	A	1527	1467	9.55
18	A	1524	1465	2.01
19	A	1520	1460	2.74
20	A	1514	1455	5.15
21	A	1514	1454	0.50
22	A	1509	1449	1.62
23	A	1503	1444	1.03
24	A	1501	1442	0.37
25	A	1493	1434	0.12
26	A	1436	1379	3.35
27	A	1427	1371	1.59
28	A	1417	1362	4.32
29	A	1413	1358	0.96
30	A	1391	1337	4.91
31	A	1377	1323	3.37
32	A	1348	1295	0.15
33	A	1338	1286	0.30
34	A	1324	1272	0.62
35	A	1284	1234	3.45
36	A	1259	1209	1.59
37	A	1209	1161	0.16
38	A	1197	1150	3.91
39	A	1169	1123	1.35
40	A	1093	1050	2.28
41	A	1070	1028	0.13
42	A	1047	1006	0.45
43	A	1032	991	0.74
44	A	970	932	0.10
45	A	953	916	0.37
46	A	932	896	1.49
47	A	919	883	1.91
48	A	907	871	1.36
49	A	826	794	0.73
50	A	791	760	0.17
51	A	739	710	3.09
52	A	479	460	0.30
53	A	436	419	0.05
54	A	407	391	0.07
55	A	303	291	0.01
56	A	300	289	0.04
57	A	255	245	0.00
58	A	246	236	0.00
59	A	224	216	0.02
60	A	144	139	0.01
61	A	128	123	0.01
62	A	81	78	0.01
63	A	59	57	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47737.5 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 45866.2 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 B3LYP/6-31G**

A	B	C
0.20286	0.03298	0.03000

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	-2.827	-0.904	-0.042
C2	-1.647	0.031	-0.344
C3	-0.331	-0.569	0.189
C4	0.945	0.187	-0.203
C5	2.229	-0.511	0.263
C6	3.504	0.246	-0.123
C7	-1.920	1.437	0.210
H8	-3.763	-0.509	-0.451
H9	-2.668	-1.900	-0.470
H10	-2.963	-1.026	1.040
H11	-1.555	0.112	-1.438
H12	-0.390	-0.638	1.286
H13	-0.249	-1.604	-0.173
H14	0.975	0.305	-1.296
H15	0.924	1.203	0.212
H16	2.196	-0.640	1.353
H17	2.263	-1.525	-0.159
H18	4.401	-0.278	0.222
H19	3.583	0.360	-1.210
H20	3.516	1.250	0.315
H21	-1.996	1.417	1.305
H22	-1.130	2.146	-0.055
H23	-2.864	1.835	-0.179

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		1.5358	2.5290	3.9299	5.0806	6.4347	2.5238	1.0954	1.0955	1.0970	2.1447	2.7878	2.6741	4.1826	4.3102	5.2195	5.1292	7.2602	6.6369	6.7081	2.8092	3.4906	2.7433
C2	1.5358		1.5414	2.6002	3.9604	5.1595	1.5362	2.1869	2.1883	2.1825	1.1008	2.1640	2.1576	2.8032	2.8798	4.2536	4.2122	6.0823	5.3110	5.3452	2.1818	2.1963	2.1828
C3	2.5290	1.5414		1.5343	2.5619	3.9327	2.5598	3.4920	2.7693	2.8035	2.1471	1.1005	1.0993	2.1631	2.1721	2.7826	2.7865	4.7415	4.2592	4.2572	2.8215	2.8410	3.5118
C4	3.9299	2.6002	1.5343		1.5342	2.5606	3.1533	4.7658	4.1813	4.2765	2.7890	2.1639	2.1529	1.0998	1.0978	2.1609	2.1611	3.5133	2.8288	2.8298	3.5265	2.8574	4.1502
C5	5.0806	3.9604	2.5619	1.5342		1.5316	4.5845	6.0348	5.1431	5.2754	4.1951	2.8154	2.7435	2.1609	2.1552	1.0986	1.0985	2.1850	2.1819	2.1819	4.7600	4.2950	5.6249
C6	6.4347	5.1595	3.9327	2.5606	1.5316		5.5631	7.3133	6.5435	6.6923	5.2282	4.2344	4.1843	2.7878	2.7715	2.1618	2.1622	1.0949	1.0960	1.0960	5.8014	5.0086	6.5630
C7	2.5238	1.5362	2.5598	3.1533	4.5845	5.5631		2.7609	3.4874	2.8004	2.1461	2.7938	3.4912	3.4545	2.8540	4.7497	5.1393	6.5500	5.7844	5.4400	1.0973	1.0941	1.0955
H8	1.0954	2.1869	3.4920	4.7658	6.0348	7.3133	2.7609		1.7706	1.7687	2.4976	3.7960	3.6911	4.8819	5.0342	6.2273	6.1185	8.1956	7.4362	7.5276	3.1484	3.7602	2.5257
H9	1.0955	2.1883	2.7693	4.1813	5.1431	6.5435	3.4874	1.7706		1.7693	2.4954	3.1409	2.4550	4.3388	4.7960	5.3451	4.9555	7.2863	6.6884	6.9845	3.8214	4.3486	3.7521
H10	1.0970	2.1825	2.8035	4.2765	5.2754	6.6923	2.8004	1.7687	1.7693		3.0686	2.6134	3.0280	4.7687	4.5569	5.1828	5.3854	7.4475	7.0592	6.9050	2.6402	3.8235	3.1113
H11	2.1447	1.1008	2.1471	2.7890	4.1951	5.2282	2.1461	2.4976	2.4954	3.0686		3.0560	2.5001	2.5415	3.1713	4.7350	4.3464	6.1953	5.1486	5.4843	3.0689	2.4956	2.5036
H12	2.7878	2.1640	1.1005	2.1639	2.8154	4.2344	2.7938	3.7960	3.1409	2.6134	3.0560		1.7553	3.0700	2.5046	2.5870	3.1493	4.9218	4.7974	4.4459	2.6079	3.1777	3.7923
H13	2.6741	2.1576	1.0993	2.1529	2.7435	4.1843	3.4912	3.6911	2.4550	3.0280	2.5001	1.7553		2.5317	3.0668	3.0391	2.5138	4.8522	4.4296	4.7498	3.7893	3.8539	4.3203
H14	4.1826	2.8032	2.1631	1.0998	2.1609	2.7878	3.4545	4.8819	4.3388	4.7687	2.5415	3.0700	2.5317		1.7556	3.0661	2.5103	3.7924	2.6094	3.1531	4.1023	3.0592	4.2810
H15	4.3102	2.8798	2.1721	1.0978	2.1552	2.7715	2.8540	5.0342	4.7960	4.5569	3.1713	2.5046	3.0668	1.7556		2.5128	3.0615	3.7793	3.1304	2.5939	3.1255	2.2761	3.8602
H16	5.2195	4.2536	2.7826	2.1609	1.0986	2.1618	4.7497	6.2273	5.3451	5.1828	4.7350	2.5870	3.0391	3.0661	2.5128		1.7540	2.5052	3.0813	2.5279	4.6692	4.5610	5.8369
H17	5.1292	4.2122	2.7865	2.1611	1.0985	2.1622	5.1393	6.1185	4.9555	5.3854	4.3464	3.1493	2.5138	2.5103	3.0615	1.7540		2.5046	2.5298	3.0815	5.3796	5.0000	6.1301
H18	7.2602	6.0823	4.7415	3.5133	2.1850	1.0949	6.5500	8.1956	7.2863	7.4475	6.1953	4.9218	4.8522	3.7924	3.7793	2.5052	2.5046		1.7685	1.7685	6.7061	6.0454	7.5767
H19	6.6369	5.3110	4.2592	2.8288	2.1819	1.0960	5.7844	7.4362	6.6884	7.0592	5.1486	4.7974	4.4296	2.6094	3.1304	3.0813	2.5298	1.7685		1.7672	6.2100	5.1703	6.6930
H20	6.7081	5.3452	4.2572	2.8298	2.1819	1.0960	5.4400	7.5276	6.9845	6.9050	5.4843	4.4459	4.7498	3.1531	2.5939	2.5279	3.0815	1.7685	1.7672		5.6024	4.7458	6.4252
H21	2.8092	2.1818	2.8215	3.5265	4.7600	5.8014	1.0973	3.1484	3.8214	2.6402	3.0689	2.6079	3.7893	4.1023	3.1255	4.6692	5.3796	6.7061	6.2100	5.6024		1.7696	1.7687
H22	3.4906	2.1963	2.8410	2.8574	4.2950	5.0086	1.0941	3.7602	4.3486	3.8235	2.4956	3.1777	3.8539	3.0592	2.2761	4.5610	5.0000	6.0454	5.1703	4.7458	1.7696		1.7656
H23	2.7433	2.1828	3.5118	4.1502	5.6249	6.5630	1.0955	2.5257	3.7521	3.1113	2.5036	3.7923	4.3203	4.2810	3.8602	5.8369	6.1301	7.5767	6.6930	6.4252	1.7687	1.7656

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	110.540	C1	C2	C7	110.480
C1	C2	H11	107.724	C2	C1	H8	111.336
C2	C1	H9	111.443	C2	C1	H10	110.889
C2	C3	C4	115.427	C2	C3	H12	108.847
C2	C3	H13	108.422	C2	C7	H21	110.787
C2	C7	H22	112.142	C2	C7	H23	110.969
C3	C2	C7	112.559	C3	C2	H11	107.535
C3	C4	C5	113.209	C3	C4	H14	109.297
C3	C4	H15	110.114	C4	C3	H12	109.314
C4	C3	H13	108.538	C4	C5	C6	113.272
C4	C5	H16	109.199	C4	C5	H17	109.222
C5	C4	H14	109.126	C5	C4	H15	108.802
C5	C6	H18	111.512	C5	C6	H19	111.196
C5	C6	H20	111.194	C6	C5	H16	109.451
C6	C5	H17	109.491	C7	C2	H11	107.801
H8	C1	H9	107.836	H8	C1	H10	107.553
H9	C1	H10	107.602	H12	C3	H13	105.866
H14	C4	H15	106.039	H16	C5	H17	105.942
H18	C6	H19	107.646	H18	C6	H20	107.644
H19	C6	H20	107.453	H21	C7	H22	107.718
H21	C7	H23	107.534	H22	C7	H23	107.491

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.309
2	C	-0.055
3	C	-0.159
4	C	-0.170
5	C	-0.174
6	C	-0.318
7	C	-0.309
8	H	0.096
9	H	0.097
10	H	0.098
11	H	0.082
12	H	0.083
13	H	0.083
14	H	0.086
15	H	0.091
16	H	0.091
17	H	0.091
18	H	0.099
19	H	0.101
20	H	0.101
21	H	0.097
22	H	0.101
23	H	0.097

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

	x	y	z	Total
	0.023	-0.010	-0.044	0.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.803	-0.250	0.222
y	-0.250	-48.376	0.199
z	0.222	0.199	-47.730

Traceless
	x	y	z
x	-0.750	-0.250	0.222
y	-0.250	-0.110	0.199
z	0.222	0.199	0.860

Polar
3z²-r²	1.719
x²-y²	-0.427
xy	-0.250
xz	0.222
yz	0.199

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

	x	y	z
x	13.462	0.025	0.022
y	0.025	10.780	-0.001
z	0.022	-0.001	10.086

<r²> (average value of r²) Å²

<r²>	387.943
(<r²>)^1/2	19.696

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)