CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-49.119024
Energy at 298.15K	-49.136065
Nuclear repulsion energy	180.860961

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3013	79.16
2	A	3110	3012	258.16
3	A	3106	3008	66.22
4	A	3105	3007	157.91
5	A	3101	3003	48.31
6	A	3094	2996	5.07
7	A	3082	2985	51.68
8	A	3054	2957	3.74
9	A	3039	2943	10.17
10	A	3024	2928	18.79
11	A	3021	2926	48.48
12	A	3020	2924	160.37
13	A	3015	2920	38.58
14	A	3012	2917	7.74
15	A	3007	2912	15.03
16	A	3000	2905	16.96
17	A	1522	1474	27.08
18	A	1520	1472	3.26
19	A	1515	1467	5.37
20	A	1510	1463	2.68
21	A	1510	1462	8.20
22	A	1505	1458	2.57
23	A	1502	1454	3.31
24	A	1500	1452	0.42
25	A	1492	1445	0.39
26	A	1431	1386	9.65
27	A	1423	1378	6.58
28	A	1415	1370	12.90
29	A	1395	1351	0.36
30	A	1377	1333	4.38
31	A	1366	1323	2.80
32	A	1338	1296	0.27
33	A	1325	1283	0.26
34	A	1308	1266	0.85
35	A	1284	1243	0.24
36	A	1248	1209	1.82
37	A	1198	1160	6.13
38	A	1190	1152	1.39
39	A	1166	1130	1.85
40	A	1093	1059	7.64
41	A	1078	1044	0.08
42	A	1045	1012	0.79
43	A	1031	998	2.66
44	A	971	941	0.01
45	A	951	921	0.79
46	A	933	903	3.65
47	A	911	882	4.74
48	A	901	873	2.41
49	A	820	794	1.50
50	A	784	759	0.36
51	A	730	707	7.98
52	A	473	458	0.46
53	A	428	414	0.11
54	A	399	386	0.09
55	A	297	287	0.01
56	A	294	285	0.04
57	A	240	232	0.05
58	A	229	222	0.00
59	A	210	203	0.02
60	A	136	132	0.01
61	A	124	120	0.03
62	A	74	72	0.01
63	A	53	51	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47573.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 46070.0 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/CEP-31G

A	B	C
0.19798	0.03222	0.02933

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.861	-0.915	-0.046
C2	-1.663	0.031	-0.358
C3	-0.337	-0.575	0.200
C4	0.956	0.193	-0.204
C5	2.256	-0.524	0.269
C6	3.545	0.250	-0.129
C7	-1.942	1.453	0.216
H8	-3.806	-0.514	-0.455
H9	-2.702	-1.920	-0.478
H10	-2.990	-1.032	1.046
H11	-1.565	0.115	-1.460
H12	-0.403	-0.628	1.306
H13	-0.249	-1.621	-0.159
H14	0.985	0.309	-1.307
H15	0.939	1.215	0.219
H16	2.223	-0.650	1.369
H17	2.288	-1.544	-0.163
H18	4.455	-0.273	0.216
H19	3.614	0.363	-1.227
H20	3.548	1.264	0.314
H21	-2.017	1.417	1.319
H22	-1.145	2.169	-0.048
H23	-2.896	1.855	-0.173

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		1.5579	2.5594	3.9783	5.1414	6.5117	2.5530	1.1050	1.1053	1.1063	2.1768	2.8199	2.7082	4.2287	4.3649	5.2846	5.1885	7.3488	6.7051	6.7793	2.8315	3.5290	2.7725
C2	1.5579		1.5622	2.6295	4.0077	5.2180	1.5581	2.2132	2.2137	2.2052	1.1087	2.1892	2.1838	2.8271	2.9172	4.3077	4.2580	6.1526	5.3589	5.3976	2.2048	2.2212	2.2086
C3	2.5594	1.5622		1.5572	2.5936	3.9818	2.5867	3.5316	2.8044	2.8220	2.1769	1.1089	1.1087	2.1906	2.1986	2.8152	2.8207	4.8008	4.3041	4.2997	2.8365	2.8711	3.5487
C4	3.9783	2.6295	1.5572		1.5574	2.5901	3.1887	4.8214	4.2338	4.3170	2.8175	2.1916	2.1779	1.1087	1.1067	2.1887	2.1884	3.5540	2.8527	2.8519	3.5582	2.8887	4.1958
C5	5.1414	4.0077	2.5936	1.5574		1.5557	4.6406	6.1050	5.2045	5.3268	4.2416	2.8558	2.7673	2.1884	2.1819	1.1075	1.1076	2.2140	2.2070	2.2069	4.8090	4.3492	5.6915
C6	6.5117	5.2180	3.9818	2.5901	1.5557		5.6281	7.3979	6.6225	6.7621	5.2817	4.2916	4.2301	2.8179	2.8001	2.1910	2.1908	1.1048	1.1058	1.1059	5.8644	5.0676	6.6378
C7	2.5530	1.5581	2.5867	3.1887	4.6406	5.6281		2.7912	3.5260	2.8217	2.1768	2.8086	3.5288	3.4926	2.8916	4.8071	5.1977	6.6259	5.8431	5.4950	1.1067	1.1037	1.1053
H8	1.1050	2.2132	3.5316	4.8214	6.1050	7.3979	2.7912		1.7880	1.7860	2.5355	3.8333	3.7373	4.9358	5.0956	6.3011	6.1874	8.2917	7.5118	7.6054	3.1750	3.8005	2.5529
H9	1.1053	2.2137	2.8044	4.2338	5.2045	6.6225	3.5260	1.7880		1.7868	2.5295	3.1835	2.4920	4.3878	4.8556	5.4115	5.0141	7.3767	6.7581	7.0593	3.8519	4.3962	3.7918
H10	1.1063	2.2052	2.8220	4.3170	5.3268	6.7621	2.8217	1.7860	1.7868		3.1024	2.6306	3.0510	4.8099	4.6015	5.2371	5.4382	7.5289	7.1221	6.9682	2.6501	3.8532	3.1352
H11	2.1768	1.1087	2.1769	2.8175	4.2416	5.2817	2.1768	2.5355	2.5295	3.1024		3.0900	2.5367	2.5621	3.2092	4.7891	4.3902	6.2603	5.1900	5.5324	3.1021	2.5272	2.5406
H12	2.8199	2.1892	1.1089	2.1916	2.8558	4.2916	2.8086	3.8333	3.1835	2.6306	3.0900		1.7756	3.1033	2.5264	2.6276	3.1994	4.9914	4.8515	4.4922	2.6055	3.1946	3.8164
H13	2.7082	2.1838	1.1087	2.1779	2.7673	4.2301	3.5288	3.7373	2.4920	3.0510	2.5367	1.7756		2.5619	3.0978	3.0639	2.5379	4.9072	4.4722	4.7919	3.8129	3.8952	4.3684
H14	4.2287	2.8271	2.1906	1.1087	2.1884	2.8179	3.4926	4.9358	4.3878	4.8099	2.5621	3.1033	2.5619		1.7751	3.1000	2.5368	3.8330	2.6305	3.1789	4.1397	3.0954	4.3290
H15	4.3649	2.9172	2.1986	1.1067	2.1819	2.8001	2.8916	5.0956	4.8556	4.6015	3.2092	2.5264	3.0978	1.7751		2.5400	3.0944	3.8174	3.1575	2.6112	3.1607	2.3075	3.9080
H16	5.2846	4.3077	2.8152	2.1887	1.1075	2.1910	4.8071	6.3011	5.4115	5.2371	4.7891	2.6276	3.0639	3.1000	2.5400		1.7742	2.5397	3.1143	2.5560	4.7179	4.6152	5.9044
H17	5.1885	4.2580	2.8207	2.1884	1.1076	2.1908	5.1977	6.1874	5.0141	5.4382	4.3902	3.1994	2.5379	2.5368	3.0944	1.7742		2.5404	2.5552	3.1142	5.4307	5.0574	6.1983
H18	7.3488	6.1526	4.8008	3.5540	2.2140	1.1048	6.6259	8.2917	7.3767	7.5289	6.2603	4.9914	4.9072	3.8330	3.8174	2.5397	2.5404		1.7869	1.7869	6.7790	6.1145	7.6623
H19	6.7051	5.3589	4.3041	2.8527	2.2070	1.1058	5.8431	7.5118	6.7581	7.1221	5.1900	4.8515	4.4722	2.6305	3.1575	3.1143	2.5552	1.7869		1.7853	6.2689	5.2246	6.7614
H20	6.7793	5.3976	4.2997	2.8519	2.2069	1.1059	5.4950	7.6054	7.0593	6.9682	5.5324	4.4922	4.7919	3.1789	2.6112	2.5560	3.1142	1.7869	1.7853		5.6574	4.7934	6.4897
H21	2.8315	2.2048	2.8365	3.5582	4.8090	5.8644	1.1067	3.1750	3.8519	2.6501	3.1021	2.6055	3.8129	4.1397	3.1607	4.7179	5.4307	6.7790	6.2689	5.6574		1.7871	1.7863
H22	3.5290	2.2212	2.8711	2.8887	4.3492	5.0676	1.1037	3.8005	4.3962	3.8532	2.5272	3.1946	3.8952	3.0954	2.3075	4.6152	5.0574	6.1145	5.2246	4.7934	1.7871		1.7835
H23	2.7725	2.2086	3.5487	4.1958	5.6915	6.6378	1.1053	2.5529	3.7918	3.1352	2.5406	3.8164	4.3684	4.3290	3.9080	5.9044	6.1983	7.6623	6.7614	6.4897	1.7863	1.7835

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	110.225	C1	C2	C7	110.029
C1	C2	H11	108.255	C2	C1	H8	111.284
C2	C1	H9	111.310	C2	C1	H10	110.588
C2	C3	C4	114.901	C2	C3	H12	108.905
C2	C3	H13	108.502	C2	C7	H21	110.508
C2	C7	H22	111.988	C2	C7	H23	110.897
C3	C2	C7	111.991	C3	C2	H11	107.982
C3	C4	C5	112.752	C3	C4	H14	109.354
C3	C4	H15	110.086	C4	C3	H12	109.421
C4	C3	H13	108.380	C4	C5	C6	112.606
C4	C5	H16	109.269	C4	C5	H17	109.236
C5	C4	H14	109.172	C5	C4	H15	108.784
C5	C6	H18	111.522	C5	C6	H19	110.906
C5	C6	H20	110.890	C6	C5	H16	109.558
C6	C5	H17	109.542	C7	C2	H11	108.244
H8	C1	H9	107.977	H8	C1	H10	107.739
H9	C1	H10	107.791	H12	C3	H13	106.391
H14	C4	H15	106.494	H16	C5	H17	106.440
H18	C6	H19	107.865	H18	C6	H20	107.853
H19	C6	H20	107.644	H21	C7	H22	107.895
H21	C7	H23	107.709	H22	C7	H23	107.675

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.461
2	C	0.119
3	C	-0.315
4	C	-0.267
5	C	-0.152
6	C	-0.409
7	C	-0.541
8	H	0.157
9	H	0.144
10	H	0.124
11	H	0.114
12	H	0.109
13	H	0.109
14	H	0.102
15	H	0.105
16	H	0.108
17	H	0.103
18	H	0.162
19	H	0.126
20	H	0.125
21	H	0.130
22	H	0.159
23	H	0.151

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

	x	y	z	Total
	0.017	-0.041	-0.062	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.091	-0.359	0.292
y	-0.359	-48.221	0.327
z	0.292	0.327	-47.015

Traceless
	x	y	z
x	-1.473	-0.359	0.292
y	-0.359	-0.168	0.327
z	0.292	0.327	1.641

Polar
3z²-r²	3.283
x²-y²	-0.870
xy	-0.359
xz	0.292
yz	0.327

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

	x	y	z
x	13.381	0.198	-0.061
y	0.198	10.476	-0.019
z	-0.061	-0.019	9.572

<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/CEP-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/CEP-31G

States and conformations

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