CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-275.492006
Energy at 298.15K	-275.509476
Nuclear repulsion energy	320.101217

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3015	29.45
2	A	3223	3012	32.92
3	A	3221	3010	45.15
4	A	3217	3006	33.81
5	A	3212	3002	54.37
6	A	3208	2998	3.95
7	A	3181	2972	54.56
8	A	3161	2954	3.63
9	A	3145	2939	10.45
10	A	3126	2921	29.78
11	A	3120	2915	24.06
12	A	3119	2915	46.16
13	A	3116	2912	22.06
14	A	3108	2904	21.90
15	A	3104	2900	5.17
16	A	3092	2889	10.71
17	A	1573	1470	11.50
18	A	1570	1467	1.69
19	A	1566	1463	2.77
20	A	1563	1460	5.25
21	A	1558	1456	0.93
22	A	1556	1454	1.63
23	A	1551	1449	0.52
24	A	1546	1444	0.28
25	A	1536	1435	0.12
26	A	1472	1375	3.93
27	A	1467	1371	2.65
28	A	1455	1360	5.56
29	A	1452	1357	0.29
30	A	1426	1332	3.94
31	A	1414	1322	1.58
32	A	1378	1288	0.23
33	A	1372	1282	0.35
34	A	1357	1268	0.47
35	A	1309	1223	1.26
36	A	1295	1210	1.48
37	A	1247	1165	0.07
38	A	1237	1156	2.16
39	A	1209	1129	1.16
40	A	1131	1056	1.53
41	A	1119	1045	0.21
42	A	1085	1014	0.36
43	A	1065	995	0.62
44	A	1005	939	0.28
45	A	993	927	0.75
46	A	956	893	1.26
47	A	944	882	2.34
48	A	934	873	0.65
49	A	857	800	0.59
50	A	811	757	0.22
51	A	751	702	2.37
52	A	488	456	0.23
53	A	448	419	0.04
54	A	419	391	0.04
55	A	316	295	0.01
56	A	307	286	0.03
57	A	270	252	0.00
58	A	258	241	0.00
59	A	241	225	0.01
60	A	151	141	0.00
61	A	128	120	0.01
62	A	87	82	0.01
63	A	62	58	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49254.2 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 46023.1 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 MP2=FULL/6-31G**

A	B	C
0.20591	0.03368	0.03059

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.812	-0.884	-0.029
C2	-1.633	0.029	-0.349
C3	-0.332	-0.578	0.177
C4	0.932	0.193	-0.185
C5	2.207	-0.527	0.240
C6	3.469	0.250	-0.111
C7	-1.879	1.429	0.204
H8	-3.741	-0.487	-0.437
H9	-2.662	-1.882	-0.440
H10	-2.935	-0.981	1.050
H11	-1.547	0.104	-1.438
H12	-0.401	-0.670	1.266
H13	-0.243	-1.597	-0.211
H14	0.957	0.359	-1.266
H15	0.915	1.182	0.278
H16	2.174	-0.705	1.316
H17	2.237	-1.510	-0.234
H18	4.366	-0.284	0.200
H19	3.535	0.416	-1.185
H20	3.473	1.224	0.376
H21	-1.913	1.403	1.294
H22	-1.099	2.128	-0.092
H23	-2.830	1.823	-0.151

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		1.5253	2.5075	3.8993	5.0389	6.3834	2.5051	1.0892	1.0892	1.0904	2.1353	2.7449	2.6728	4.1572	4.2728	5.1672	5.0922	7.2064	6.5811	6.6413	2.7915	3.4656	2.7099
C2	1.5253		1.5288	2.5755	3.9242	5.1124	1.5249	2.1718	2.1720	2.1615	1.0950	2.1475	2.1437	2.7673	2.8664	4.2193	4.1666	6.0317	5.2493	5.2935	2.1602	2.1809	2.1658
C3	2.5075	1.5288		1.5244	2.5402	3.9008	2.5338	3.4648	2.7402	2.7749	2.1328	1.0950	1.0938	2.1498	2.1593	2.7556	2.7638	4.7068	4.2185	4.2144	2.7701	2.8254	3.4802
C4	3.8993	2.5755	1.5244		1.5244	2.5388	3.0949	4.7288	4.1578	4.2259	2.7795	2.1513	2.1412	1.0940	1.0918	2.1457	2.1466	3.4877	2.7972	2.7985	3.4274	2.8070	4.1001
C5	5.0389	3.9242	2.5402	1.5244		1.5228	4.5295	5.9861	5.0993	5.2251	4.1601	2.8064	2.7107	2.1482	2.1419	1.0922	1.0921	2.1726	2.1639	2.1642	4.6701	4.2531	5.5717
C6	6.3834	5.1124	3.9008	2.5388	1.5228		5.4854	7.2548	6.4993	6.6238	5.1912	4.2097	4.1468	2.7673	2.7464	2.1515	2.1517	1.0884	1.0891	1.0891	5.6810	4.9398	6.4929
C7	2.5051	1.5249	2.5338	3.0949	4.5295	5.4854		2.7474	3.4623	2.7638	2.1359	2.7775	3.4646	3.3683	2.8059	4.7131	5.0764	6.4747	5.6799	5.3582	1.0909	1.0878	1.0893
H8	1.0892	2.1718	3.4648	4.7288	5.9861	7.2548	2.7474		1.7633	1.7620	2.4822	3.7529	3.6770	4.8447	4.9976	6.1726	6.0683	8.1338	7.3695	7.4580	3.1481	3.7327	2.4993
H9	1.0892	2.1720	2.7402	4.1578	5.0993	6.4993	3.4623	1.7633		1.7625	2.4856	3.0804	2.4468	4.3358	4.7641	5.2774	4.9175	7.2352	6.6509	6.9241	3.7894	4.3173	3.7197
H10	1.0904	2.1615	2.7749	4.2259	5.2251	6.6238	2.7638	1.7620	1.7625		3.0481	2.5618	3.0362	4.7231	4.4830	5.1228	5.3553	7.3827	6.9861	6.8097	2.6056	3.7865	3.0520
H11	2.1353	1.0950	2.1328	2.7795	4.1601	5.1912	2.1359	2.4822	2.4856	3.0481		3.0366	2.4696	2.5232	3.1896	4.6997	4.2869	6.1479	5.0981	5.4542	3.0475	2.4721	2.5017
H12	2.7449	2.1475	1.0950	2.1513	2.8064	4.2097	2.7775	3.7529	3.0804	2.5618	3.0366		1.7507	3.0519	2.4771	2.5756	3.1490	4.8997	4.7623	4.4027	2.5661	3.1871	3.7576
H13	2.6728	2.1437	1.0938	2.1412	2.7107	4.1468	3.4646	3.6770	2.4468	3.0362	2.4696	1.7507		2.5255	3.0496	2.9943	2.4814	4.8091	4.3897	4.7013	3.7493	3.8239	4.2888
H14	4.1572	2.7673	2.1498	1.0940	2.1482	2.7673	3.3683	4.8447	4.3358	4.7231	2.5232	3.0519	2.5255		1.7505	3.0471	2.4900	3.7660	2.5798	3.1265	3.9852	2.9558	4.2105
H15	4.2728	2.8664	2.1593	1.0918	2.1419	2.7464	2.8059	4.9976	4.7641	4.4830	3.1896	2.4771	3.0496	1.7505		2.4943	3.0424	3.7492	3.0968	2.5596	3.0134	2.2566	3.8242
H16	5.1672	4.2193	2.7556	2.1457	1.0922	2.1515	4.7131	6.1726	5.2774	5.1228	4.6997	2.5756	2.9943	3.0471	2.4943		1.7480	2.4958	3.0611	2.5085	4.5987	4.5524	5.7950
H17	5.0922	4.1666	2.7638	2.1466	1.0921	2.1517	5.0764	6.0683	4.9175	5.3553	4.2869	3.1490	2.4814	2.4900	3.0424	1.7480		2.4946	2.5100	3.0614	5.2961	4.9387	6.0659
H18	7.2064	6.0317	4.7068	3.4877	2.1726	1.0884	6.4747	8.1338	7.2352	7.3827	6.1479	4.8997	4.8091	3.7660	3.7492	2.4958	2.4946		1.7605	1.7605	6.5926	5.9806	7.5059
H19	6.5811	5.2493	4.2185	2.7972	2.1639	1.0891	5.6799	7.3695	6.6509	6.9861	5.0981	4.7623	4.3897	2.5798	3.0968	3.0611	2.5100	1.7605		1.7592	6.0664	5.0600	6.6002
H20	6.6413	5.2935	4.2144	2.7985	2.1642	1.0891	5.3582	7.4580	6.9241	6.8097	5.4542	4.4027	4.7013	3.1265	2.5596	2.5085	3.0614	1.7605	1.7592		5.4664	4.6843	6.3533
H21	2.7915	2.1602	2.7701	3.4274	4.6701	5.6810	1.0909	3.1481	3.7894	2.6056	3.0475	2.5661	3.7493	3.9852	3.0134	4.5987	5.2961	6.5926	6.0664	5.4664		1.7627	1.7620
H22	3.4656	2.1809	2.8254	2.8070	4.2531	4.9398	1.0878	3.7327	4.3173	3.7865	2.4721	3.1871	3.8239	2.9558	2.2566	4.5524	4.9387	5.9806	5.0600	4.6843	1.7627		1.7583
H23	2.7099	2.1658	3.4802	4.1001	5.5717	6.4929	1.0893	2.4993	3.7197	3.0520	2.5017	3.7576	4.2888	4.2105	3.8242	5.7950	6.0659	7.5059	6.6002	6.3533	1.7620	1.7583

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	110.374	C1	C2	C7	110.429
C1	C2	H11	108.032	C2	C1	H8	111.239
C2	C1	H9	111.255	C2	C1	H10	110.340
C2	C3	C4	115.037	C2	C3	H12	108.745
C2	C3	H13	108.514	C2	C7	H21	110.238
C2	C7	H22	112.088	C2	C7	H23	110.782
C3	C2	C7	112.144	C3	C2	H11	107.605
C3	C4	C5	112.853	C3	C4	H14	109.275
C3	C4	H15	110.150	C4	C3	H12	109.332
C4	C3	H13	108.619	C4	C5	C6	112.849
C4	C5	H16	109.061	C4	C5	H17	109.136
C5	C4	H14	109.151	C5	C4	H15	108.784
C5	C6	H18	111.536	C5	C6	H19	110.797
C5	C6	H20	110.820	C6	C5	H16	109.624
C6	C5	H17	109.648	C7	C2	H11	108.102
H8	C1	H9	108.076	H8	C1	H10	107.875
H9	C1	H10	107.921	H12	C3	H13	106.231
H14	C4	H15	106.421	H16	C5	H17	106.309
H18	C6	H19	107.903	H18	C6	H20	107.897
H19	C6	H20	107.737	H21	C7	H22	108.009
H21	C7	H23	107.839	H22	C7	H23	107.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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