CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-276.388562
Energy at 298.15K	-276.406074
HF Energy	-276.388562
Nuclear repulsion energy	319.069372

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	2992	37.04
2	A	3121	2986	44.51
3	A	3116	2981	77.64
4	A	3113	2978	47.47
5	A	3108	2973	69.31
6	A	3102	2967	9.93
7	A	3088	2954	50.89
8	A	3066	2933	4.08
9	A	3053	2921	10.74
10	A	3043	2911	33.34
11	A	3040	2908	69.22
12	A	3038	2906	29.31
13	A	3031	2899	34.77
14	A	3029	2897	15.35
15	A	3021	2890	14.57
16	A	3012	2881	8.43
17	A	1522	1456	15.75
18	A	1521	1455	8.37
19	A	1512	1447	2.83
20	A	1509	1444	1.47
21	A	1503	1438	1.41
22	A	1503	1437	8.86
23	A	1501	1436	1.76
24	A	1496	1431	1.60
25	A	1485	1420	0.31
26	A	1430	1368	6.67
27	A	1420	1359	7.87
28	A	1418	1356	0.11
29	A	1415	1353	10.05
30	A	1390	1329	3.60
31	A	1377	1317	0.77
32	A	1345	1287	0.17
33	A	1337	1279	0.40
34	A	1323	1266	0.65
35	A	1282	1226	0.05
36	A	1258	1204	1.07
37	A	1210	1157	0.92
38	A	1205	1152	2.42
39	A	1179	1128	1.38
40	A	1103	1055	2.87
41	A	1089	1042	0.19
42	A	1058	1012	0.30
43	A	1043	998	1.04
44	A	981	939	0.25
45	A	969	927	0.59
46	A	940	899	1.63
47	A	925	885	2.36
48	A	915	875	1.46
49	A	839	802	0.91
50	A	800	765	0.21
51	A	752	719	3.22
52	A	489	468	0.23
53	A	448	429	0.03
54	A	418	400	0.07
55	A	319	305	0.01
56	A	310	296	0.03
57	A	267	255	0.00
58	A	254	243	0.00
59	A	242	232	0.00
60	A	158	151	0.01
61	A	133	127	0.01
62	A	99	95	0.01
63	A	82	79	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47943.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 45858.1 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 wB97X-D/6-311G**

A	B	C
0.20449	0.03348	0.03040

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.793	-0.943	-0.093
C2	-1.638	0.032	-0.333
C3	-0.326	-0.511	0.262
C4	0.956	0.146	-0.256
C5	2.235	-0.436	0.346
C6	3.512	0.216	-0.178
C7	-1.988	1.419	0.213
H8	-3.733	-0.565	-0.510
H9	-2.595	-1.919	-0.547
H10	-2.947	-1.100	0.981
H11	-1.497	0.125	-1.420
H12	-0.369	-0.404	1.355
H13	-0.264	-1.589	0.061
H14	0.995	0.039	-1.348
H15	0.934	1.223	-0.051
H16	2.192	-0.331	1.438
H17	2.265	-1.514	0.143
H18	4.409	-0.222	0.270
H19	3.596	0.100	-1.264
H20	3.524	1.289	0.040
H21	-2.143	1.374	1.297
H22	-1.202	2.153	0.019
H23	-2.909	1.801	-0.238

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		1.5308	2.5299	3.9075	5.0729	6.4116	2.5139	1.0951	1.0946	1.0961	2.1406	2.8746	2.6148	4.1105	4.3113	5.2509	5.0960	7.2478	6.5789	6.7017	2.7792	3.4832	2.7500
C2	1.5308		1.5390	2.5973	3.9596	5.1555	1.5309	2.1855	2.1835	2.1733	1.1000	2.1559	2.1607	2.8223	2.8482	4.2351	4.2248	6.0824	5.3163	5.3260	2.1709	2.1939	2.1803
C3	2.5299	1.5390		1.5303	2.5635	3.9310	2.5470	3.4933	2.7901	2.7815	2.1447	1.0992	1.0983	2.1543	2.1661	2.7852	2.7811	4.7442	4.2522	4.2560	2.8151	2.8146	3.5021
C4	3.9075	2.5973	1.5303		1.5287	2.5583	3.2416	4.7488	4.1176	4.2800	2.7145	2.1568	2.1441	1.0984	1.0971	2.1508	2.1512	3.5125	2.8261	2.8270	3.6774	2.9600	4.2047
C5	5.0729	3.9596	2.5635	1.5287		1.5267	4.6143	6.0301	5.1308	5.2632	4.1661	2.7925	2.7671	2.1530	2.1456	1.0977	1.0977	2.1862	2.1752	2.1753	4.8316	4.3153	5.6398
C6	6.4116	5.1555	3.9310	2.5583	1.5267		5.6436	7.2942	6.4799	6.6933	5.1609	4.2185	4.1923	2.7813	2.7707	2.1574	2.1569	1.0943	1.0950	1.0950	5.9576	5.1000	6.6142
C7	2.5139	1.5309	2.5470	3.2416	4.6143	5.6436		2.7392	3.4764	2.8029	2.1408	2.6923	3.4698	3.6389	2.9405	4.6944	5.1668	6.6046	5.9245	5.5166	1.0961	1.0935	1.0944
H8	1.0951	2.1855	3.4933	4.7488	6.0301	7.2942	2.7392		1.7684	1.7685	2.5104	3.8496	3.6610	4.8394	5.0185	6.2412	6.1072	8.1864	7.3970	7.5102	3.0915	3.7518	2.5200
H9	1.0946	2.1835	2.7901	4.1176	5.1308	6.4799	3.4764	1.7684		1.7690	2.4785	3.2964	2.4312	4.1673	4.7509	5.4200	4.9253	7.2531	6.5510	6.9340	3.8012	4.3408	3.7456
H10	1.0961	2.1733	2.7815	4.2800	5.2632	6.6933	2.8029	1.7685	1.7690		3.0609	2.6968	2.8781	4.7192	4.6401	5.2167	5.2955	7.4430	7.0210	6.9626	2.6211	3.8158	3.1470
H11	2.1406	1.1000	2.1447	2.7145	4.1661	5.1609	2.1408	2.5104	2.4785	3.0609		3.0411	2.5780	2.4942	2.9977	4.6883	4.3904	6.1525	5.0948	5.3567	3.0596	2.5042	2.4905
H12	2.8746	2.1559	1.0992	2.1568	2.7925	4.2185	2.6923	3.8496	3.2964	2.6968	3.0411		1.7570	3.0604	2.5147	2.5633	3.1044	4.9032	4.7781	4.4445	2.5123	3.0033	3.7218
H13	2.6148	2.1607	1.0983	2.1441	2.7671	4.1923	3.4698	3.6610	2.4312	2.8781	2.5780	1.7570		2.4950	3.0587	3.0839	2.5317	4.8739	4.4169	4.7577	3.7194	3.8579	4.3097
H14	4.1105	2.8223	2.1543	1.0984	2.1530	2.7813	3.6389	4.8394	4.1673	4.7192	2.4942	3.0604	2.4950		1.7572	3.0554	2.5002	3.7873	2.6027	3.1441	4.3161	3.3413	4.4251
H15	4.3113	2.8482	2.1661	1.0971	2.1456	2.7707	2.9405	5.0185	4.7509	4.6401	2.9977	2.5147	3.0587	1.7572		2.4938	3.0501	3.7775	3.1331	2.5927	3.3627	2.3304	3.8908
H16	5.2509	4.2351	2.7852	2.1508	1.0977	2.1574	4.6944	6.2412	5.4200	5.2167	4.6883	2.5633	3.0839	3.0554	2.4938		1.7554	2.5085	3.0752	2.5212	4.6603	4.4392	5.7774
H17	5.0960	4.2248	2.7811	2.1512	1.0977	2.1569	5.1668	6.1072	4.9253	5.2955	4.3904	3.1044	2.5317	2.5002	3.0501	1.7554		2.5070	2.5213	3.0750	5.3946	5.0481	6.1568
H18	7.2478	6.0824	4.7442	3.5125	2.1862	1.0943	6.6046	8.1864	7.2531	7.4430	6.1525	4.9032	4.8739	3.7873	3.7775	2.5085	2.5070		1.7657	1.7661	6.8213	6.0981	7.6098
H19	6.5789	5.3163	4.2522	2.8261	2.1752	1.0950	5.9245	7.3970	6.5510	7.0210	5.0948	4.7781	4.4169	2.6027	3.1331	3.0752	2.5213	1.7657		1.7658	6.4119	5.3736	6.8015
H20	6.7017	5.3260	4.2560	2.8270	2.1753	1.0950	5.5166	7.5102	6.9340	6.9626	5.3567	4.4445	4.7577	3.1441	2.5927	2.5212	3.0750	1.7661	1.7658		5.8053	4.8043	6.4597
H21	2.7792	2.1709	2.8151	3.6774	4.8316	5.9576	1.0961	3.0915	3.8012	2.6211	3.0596	2.5123	3.7194	4.3161	3.3627	4.6603	5.3946	6.8213	6.4119	5.8053		1.7686	1.7682
H22	3.4832	2.1939	2.8146	2.9600	4.3153	5.1000	1.0935	3.7518	4.3408	3.8158	2.5042	3.0033	3.8579	3.3413	2.3304	4.4392	5.0481	6.0981	5.3736	4.8043	1.7686		1.7623
H23	2.7500	2.1803	3.5021	4.2047	5.6398	6.6142	1.0944	2.5200	3.7456	3.1470	2.4905	3.7218	4.3097	4.4251	3.8908	5.7774	6.1568	7.6098	6.8015	6.4597	1.7682	1.7623

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	110.996	C1	C2	C7	110.386
C1	C2	H11	107.782	C2	C1	H8	111.587
C2	C1	H9	111.461	C2	C1	H10	110.552
C2	C3	C4	115.608	C2	C3	H12	108.461
C2	C3	H13	108.883	C2	C7	H21	110.360
C2	C7	H22	112.362	C2	C7	H23	111.211
C3	C2	C7	112.135	C3	C2	H11	107.556
C3	C4	C5	113.863	C3	C4	H14	108.965
C3	C4	H15	109.962	C4	C3	H12	109.119
C4	C3	H13	108.188	C4	C5	C6	113.712
C4	C5	H16	108.843	C4	C5	H17	108.878
C5	C4	H14	108.974	C5	C4	H15	108.475
C5	C6	H18	111.985	C5	C6	H19	111.058
C5	C6	H20	111.069	C6	C5	H16	109.492
C6	C5	H17	109.458	C7	C2	H11	107.793
H8	C1	H9	107.729	H8	C1	H10	107.629
H9	C1	H10	107.705	H12	C3	H13	106.179
H14	C4	H15	106.326	H16	C5	H17	106.180
H18	C6	H19	107.509	H18	C6	H20	107.544
H19	C6	H20	107.466	H21	C7	H22	107.749
H21	C7	H23	107.649	H22	C7	H23	107.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.293
2	C	-0.233
3	C	-0.207
4	C	-0.228
5	C	-0.248
6	C	-0.316
7	C	-0.299
8	H	0.115
9	H	0.114
10	H	0.109
11	H	0.120
12	H	0.111
13	H	0.113
14	H	0.111
15	H	0.117
16	H	0.115
17	H	0.115
18	H	0.117
19	H	0.111
20	H	0.111
21	H	0.110
22	H	0.119
23	H	0.115

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

	x	y	z	Total
	0.033	-0.022	-0.073	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.321	-0.346	0.331
y	-0.346	-48.975	0.274
z	0.331	0.274	-48.101

Traceless
	x	y	z
x	-0.783	-0.346	0.331
y	-0.346	-0.265	0.274
z	0.331	0.274	1.047

Polar
3z²-r²	2.095
x²-y²	-0.345
xy	-0.346
xz	0.331
yz	0.274

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

	x	y	z
x	14.256	0.080	-0.004
y	0.080	11.650	-0.059
z	-0.004	-0.059	10.809

<r²> (average value of r²) Å²

<r²>	383.489
(<r²>)^1/2	19.583

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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