CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-274.491143
Energy at 298.15K	-274.508879
Nuclear repulsion energy	319.373693

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	2928	53.78
2	A	3207	2914	147.84
3	A	3207	2914	96.58
4	A	3206	2913	120.07
5	A	3203	2911	21.49
6	A	3194	2902	6.40
7	A	3184	2893	28.29
8	A	3155	2867	4.85
9	A	3153	2865	2.53
10	A	3149	2861	65.45
11	A	3147	2860	22.79
12	A	3142	2855	68.44
13	A	3140	2853	48.36
14	A	3132	2845	8.31
15	A	3125	2839	5.64
16	A	3117	2832	5.87
17	A	1631	1482	14.08
18	A	1628	1479	2.97
19	A	1621	1473	3.09
20	A	1618	1470	0.51
21	A	1614	1467	5.32
22	A	1613	1465	2.25
23	A	1608	1461	0.70
24	A	1607	1460	0.73
25	A	1600	1454	0.19
26	A	1546	1405	3.87
27	A	1538	1398	0.61
28	A	1536	1396	3.19
29	A	1529	1389	5.66
30	A	1506	1368	3.27
31	A	1486	1350	2.04
32	A	1455	1322	0.11
33	A	1440	1309	0.28
34	A	1423	1293	0.39
35	A	1385	1259	2.74
36	A	1354	1231	1.06
37	A	1303	1184	0.11
38	A	1286	1169	3.43
39	A	1253	1138	1.15
40	A	1168	1061	1.42
41	A	1131	1028	0.17
42	A	1115	1013	0.32
43	A	1091	992	0.27
44	A	1033	939	0.02
45	A	1018	925	0.08
46	A	996	905	0.70
47	A	982	892	0.86
48	A	962	874	1.04
49	A	873	793	0.47
50	A	840	763	0.03
51	A	783	711	1.99
52	A	512	465	0.23
53	A	463	421	0.01
54	A	437	397	0.06
55	A	325	295	0.02
56	A	319	289	0.00
57	A	271	246	0.00
58	A	260	236	0.00
59	A	239	218	0.00
60	A	150	137	0.01
61	A	136	124	0.01
62	A	91	83	0.01
63	A	61	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50259.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 45665.4 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 HF/6-311+G(3df,2p)

A	B	C
0.20516	0.03329	0.03029

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.806	-0.909	-0.045
C2	-1.637	0.031	-0.342
C3	-0.327	-0.559	0.195
C4	0.943	0.193	-0.202
C5	2.218	-0.508	0.262
C6	3.489	0.243	-0.125
C7	-1.926	1.428	0.209
H8	-3.733	-0.524	-0.455
H9	-2.638	-1.893	-0.470
H10	-2.944	-1.031	1.025
H11	-1.544	0.111	-1.424
H12	-0.385	-0.619	1.280
H13	-0.244	-1.584	-0.159
H14	0.971	0.305	-1.284
H15	0.927	1.197	0.209
H16	2.188	-0.631	1.342
H17	2.251	-1.510	-0.157
H18	4.374	-0.280	0.217
H19	3.565	0.354	-1.202
H20	3.504	1.237	0.310
H21	-1.991	1.410	1.293
H22	-1.159	2.142	-0.066
H23	-2.870	1.803	-0.171

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		1.5293	2.5150	3.9102	5.0492	6.3994	2.5107	1.0845	1.0845	1.0861	2.1294	2.7752	2.6517	4.1558	4.2938	5.1897	5.0932	7.2124	6.5970	6.6743	2.7993	3.4671	2.7161
C2	1.5293		1.5338	2.5883	3.9389	5.1342	1.5299	2.1714	2.1727	2.1693	1.0886	2.1500	2.1403	2.7858	2.8702	4.2305	4.1856	6.0450	5.2821	5.3205	2.1686	2.1819	2.1660
C3	2.5150	1.5338		1.5279	2.5464	3.9119	2.5510	3.4678	2.7505	2.7857	2.1339	1.0887	1.0872	2.1487	2.1582	2.7643	2.7697	4.7095	4.2345	4.2326	2.8024	2.8384	3.4904
C4	3.9102	2.5883	1.5279		1.5273	2.5475	3.1502	4.7371	4.1530	4.2552	2.7724	2.1491	2.1367	1.0881	1.0855	2.1469	2.1475	3.4893	2.8111	2.8130	3.5102	2.8698	4.1391
C5	5.0492	3.9389	2.5464	1.5273		1.5256	4.5743	5.9942	5.1031	5.2441	4.1693	2.7974	2.7196	2.1459	2.1394	1.0869	1.0868	2.1687	2.1678	2.1680	4.7388	4.3053	5.6052
C6	6.3994	5.1342	3.9119	2.5475	1.5256		5.5526	7.2697	6.4979	6.6573	5.1996	4.2098	4.1556	2.7722	2.7538	2.1463	2.1463	1.0842	1.0852	1.0851	5.7788	5.0211	6.5474
C7	2.5107	1.5299	2.5510	3.1502	4.5743	5.5526		2.7419	3.4641	2.7840	2.1321	2.7775	3.4695	3.4469	2.8622	4.7373	5.1196	6.5279	5.7700	5.4342	1.0864	1.0826	1.0845
H8	1.0845	2.1714	3.4678	4.7371	5.9942	7.2697	2.7419		1.7527	1.7523	2.4765	3.7722	3.6586	4.8478	5.0121	6.1880	6.0717	8.1388	7.3885	7.4874	3.1358	3.7259	2.4982
H9	1.0845	2.1727	2.7505	4.1530	5.1031	6.4979	3.4641	1.7527		1.7530	2.4748	3.1251	2.4346	4.3034	4.7671	5.3072	4.9141	7.2286	6.6384	6.9381	3.8001	4.3163	3.7154
H10	1.0861	2.1693	2.7857	4.2552	5.2441	6.6573	2.7840	1.7523	1.7530		3.0434	2.6042	2.9997	4.7370	4.5403	5.1565	5.3488	7.4008	7.0172	6.8722	2.6343	3.8001	3.0769
H11	2.1294	1.0886	2.1339	2.7724	4.1693	5.1996	2.1321	2.4765	2.4748	3.0434		3.0318	2.4831	2.5266	3.1551	4.7038	4.3170	6.1545	5.1200	5.4554	3.0445	2.4728	2.4879
H12	2.7752	2.1500	1.0887	2.1491	2.7974	4.2098	2.7775	3.7722	3.1251	2.6042	3.0318		1.7386	3.0441	2.4836	2.5732	3.1316	4.8885	4.7655	4.4170	2.5879	3.1678	3.7615
H13	2.6517	2.1403	1.0872	2.1367	2.7196	4.1556	3.4695	3.6586	2.4346	2.9997	2.4831	1.7386		2.5113	3.0399	3.0119	2.4955	4.8132	4.3988	4.7141	3.7584	3.8376	4.2859
H14	4.1558	2.7858	2.1487	1.0881	2.1459	2.7722	3.4469	4.8478	4.3034	4.7370	2.5266	3.0441	2.5113		1.7399	3.0409	2.4899	3.7652	2.5959	3.1347	4.0784	3.0652	4.2705
H15	4.2938	2.8702	2.1582	1.0855	2.1394	2.7538	2.8622	5.0121	4.7671	4.5403	3.1551	2.4836	3.0399	1.7399		2.4925	3.0357	3.7507	3.1081	2.5793	3.1198	2.3067	3.8640
H16	5.1897	4.2305	2.7643	2.1469	1.0869	2.1463	4.7373	6.1880	5.3072	5.1565	4.7038	2.5732	3.0119	3.0409	2.4925		1.7388	2.4841	3.0553	2.5070	4.6503	4.5682	5.8129
H17	5.0932	4.1856	2.7697	2.1475	1.0868	2.1463	5.1196	6.0717	4.9141	5.3488	4.3170	3.1316	2.4955	2.4899	3.0357	1.7388		2.4822	2.5086	3.0553	5.3498	4.9972	6.0991
H18	7.2124	6.0450	4.7095	3.4893	2.1687	1.0842	6.5279	8.1388	7.2286	7.4008	6.1545	4.8885	4.8132	3.7652	3.7507	2.4841	2.4822		1.7519	1.7518	6.6732	6.0472	7.5481
H19	6.5970	5.2821	4.2345	2.8111	2.1678	1.0852	5.7700	7.3885	6.6384	7.0172	5.1200	4.7655	4.3988	2.5959	3.1081	3.0553	2.5086	1.7519		1.7518	6.1810	5.1773	6.6763
H20	6.6743	5.3205	4.2326	2.8130	2.1680	1.0851	5.4342	7.4874	6.9381	6.8722	5.4554	4.4170	4.7141	3.1347	2.5793	2.5070	3.0553	1.7518	1.7518		5.5846	4.7652	6.4173
H21	2.7993	2.1686	2.8024	3.5102	4.7388	5.7788	1.0864	3.1358	3.8001	2.6343	3.0445	2.5879	3.7584	4.0784	3.1198	4.6503	5.3498	6.6732	6.1810	5.5846		1.7531	1.7523
H22	3.4671	2.1819	2.8384	2.8698	4.3053	5.0211	1.0826	3.7259	4.3163	3.8001	2.4728	3.1678	3.8376	3.0652	2.3067	4.5682	4.9972	6.0472	5.1773	4.7652	1.7531		1.7472
H23	2.7161	2.1660	3.4904	4.1391	5.6052	6.5474	1.0845	2.4982	3.7154	3.0769	2.4879	3.7615	4.2859	4.2705	3.8640	5.8129	6.0991	7.5481	6.6763	6.4173	1.7523	1.7472

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	110.382	C1	C2	C7	110.311
C1	C2	H11	107.663	C2	C1	H8	111.211
C2	C1	H9	111.318	C2	C1	H10	110.939
C2	C3	C4	115.425	C2	C3	H12	108.954
C2	C3	H13	108.283	C2	C7	H21	110.835
C2	C7	H22	112.133	C2	C7	H23	110.739
C3	C2	C7	112.745	C3	C2	H11	107.707
C3	C4	C5	112.911	C3	C4	H14	109.290
C3	C4	H15	110.196	C4	C3	H12	109.285
C4	C3	H13	108.408	C4	C5	C6	113.120
C4	C5	H16	109.261	C4	C5	H17	109.321
C5	C4	H14	109.115	C5	C4	H15	108.760
C5	C6	H18	111.276	C5	C6	H19	111.143
C5	C6	H20	111.163	C6	C5	H16	109.327
C6	C5	H17	109.337	C7	C2	H11	107.834
H8	C1	H9	107.818	H8	C1	H10	107.664
H9	C1	H10	107.722	H12	C3	H13	106.077
H14	C4	H15	106.352	H16	C5	H17	106.244
H18	C6	H19	107.720	H18	C6	H20	107.718
H19	C6	H20	107.646	H21	C7	H22	107.849
H21	C7	H23	107.642	H22	C7	H23	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.386
2	C	0.007
3	C	-0.180
4	C	-0.352
5	C	-0.112
6	C	-0.497
7	C	-0.435
8	H	0.120
9	H	0.121
10	H	0.132
11	H	0.095
12	H	0.134
13	H	0.113
14	H	0.127
15	H	0.127
16	H	0.118
17	H	0.119
18	H	0.117
19	H	0.127
20	H	0.127
21	H	0.133
22	H	0.127
23	H	0.119

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

	x	y	z	Total
	0.029	-0.029	-0.076	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.110	-0.379	0.353
y	-0.379	-49.301	0.304
z	0.353	0.304	-48.243

Traceless
	x	y	z
x	-1.338	-0.379	0.353
y	-0.379	-0.125	0.304
z	0.353	0.304	1.463

Polar
3z²-r²	2.925
x²-y²	-0.809
xy	-0.379
xz	0.353
yz	0.304

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

	x	y	z
x	14.379	0.127	-0.030
y	0.127	11.743	-0.073
z	-0.030	-0.073	10.787

<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: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

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