CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-275.681381
Energy at 298.15K	-275.698727
Nuclear repulsion energy	319.472486

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3007	28.94
2	A	3166	3003	34.86
3	A	3163	3001	52.38
4	A	3160	2997	34.06
5	A	3154	2992	59.08
6	A	3149	2987	5.36
7	A	3130	2969	46.82
8	A	3110	2950	4.45
9	A	3094	2935	10.28
10	A	3074	2916	40.90
11	A	3072	2914	41.50
12	A	3067	2910	24.26
13	A	3064	2906	27.95
14	A	3061	2903	22.43
15	A	3057	2900	1.65
16	A	3044	2888	11.28
17	A	1530	1452	14.48
18	A	1527	1449	5.13
19	A	1523	1445	3.97
20	A	1520	1442	7.08
21	A	1516	1438	1.45
22	A	1512	1435	2.10
23	A	1507	1429	0.59
24	A	1504	1427	0.26
25	A	1494	1417	0.17
26	A	1432	1359	6.18
27	A	1428	1354	5.11
28	A	1420	1347	0.25
29	A	1417	1344	9.03
30	A	1393	1321	3.45
31	A	1381	1310	0.68
32	A	1347	1277	0.54
33	A	1343	1274	0.29
34	A	1328	1260	0.46
35	A	1279	1213	0.21
36	A	1267	1202	1.16
37	A	1219	1156	0.06
38	A	1216	1154	1.84
39	A	1190	1129	1.22
40	A	1114	1057	1.52
41	A	1109	1052	0.15
42	A	1072	1017	0.37
43	A	1046	992	0.47
44	A	990	939	0.37
45	A	979	929	0.75
46	A	939	891	1.16
47	A	929	881	2.32
48	A	919	872	0.33
49	A	848	804	0.58
50	A	800	759	0.21
51	A	743	705	2.10
52	A	480	455	0.18
53	A	443	420	0.03
54	A	411	390	0.04
55	A	310	294	0.01
56	A	299	284	0.02
57	A	263	250	0.00
58	A	247	235	0.00
59	A	227	215	0.01
60	A	147	139	0.00
61	A	121	115	0.01
62	A	85	80	0.01
63	A	59	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48302.5 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 45819.8 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/6-311G**

A	B	C
0.20502	0.03364	0.03052

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.820	-0.879	-0.021
C2	-1.635	0.027	-0.353
C3	-0.334	-0.584	0.175
C4	0.931	0.199	-0.171
C5	2.209	-0.542	0.215
C6	3.472	0.256	-0.100
C7	-1.870	1.433	0.197
H8	-3.751	-0.482	-0.437
H9	-2.670	-1.888	-0.419
H10	-2.942	-0.957	1.065
H11	-1.551	0.095	-1.447
H12	-0.412	-0.685	1.268
H13	-0.238	-1.602	-0.226
H14	0.944	0.403	-1.250
H15	0.922	1.172	0.334
H16	2.176	-0.774	1.287
H17	2.238	-1.504	-0.312
H18	4.375	-0.294	0.179
H19	3.529	0.481	-1.170
H20	3.474	1.207	0.442
H21	-1.883	1.411	1.293
H22	-1.092	2.133	-0.119
H23	-2.833	1.826	-0.143

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		1.5282	2.5108	3.9054	5.0461	6.3941	2.5091	1.0946	1.0945	1.0959	2.1432	2.7382	2.6895	4.1624	4.2818	5.1656	5.1048	7.2219	6.5941	6.6466	2.8013	3.4737	2.7083
C2	1.5282		1.5311	2.5781	3.9277	5.1185	1.5281	2.1782	2.1775	2.1657	1.0994	2.1522	2.1499	2.7567	2.8846	4.2258	4.1648	6.0424	5.2482	5.3034	2.1650	2.1874	2.1721
C3	2.5108	1.5311		1.5274	2.5444	3.9077	2.5349	3.4728	2.7401	2.7808	2.1385	1.0998	1.0986	2.1546	2.1647	2.7522	2.7751	4.7187	4.2274	4.2166	2.7614	2.8356	3.4863
C4	3.9054	2.5781	1.5274		1.5274	2.5429	3.0827	4.7388	4.1690	4.2268	2.7927	2.1573	2.1471	1.0989	1.0964	2.1500	2.1511	3.4971	2.7982	2.8034	3.3956	2.7992	4.1009
C5	5.0461	3.9277	2.5444	1.5274		1.5268	4.5324	5.9965	5.1009	5.2378	4.1604	2.8282	2.7027	2.1547	2.1473	1.0969	1.0968	2.1806	2.1695	2.1701	4.6609	4.2624	5.5826
C6	6.3941	5.1185	3.9077	2.5429	1.5268		5.4782	7.2687	6.5132	6.6313	5.2029	4.2239	4.1507	2.7811	2.7443	2.1597	2.1596	1.0936	1.0944	1.0944	5.6526	4.9351	6.4979
C7	2.5091	1.5281	2.5349	3.0827	4.5324	5.4782		2.7585	3.4708	2.7601	2.1442	2.7858	3.4718	3.3279	2.8073	4.7362	5.0754	6.4797	5.6506	5.3543	1.0965	1.0930	1.0946
H8	1.0946	2.1782	3.4728	4.7388	5.9965	7.2687	2.7585		1.7735	1.7714	2.4889	3.7551	3.6938	4.8470	5.0168	6.1800	6.0771	8.1521	7.3805	7.4718	3.1729	3.7431	2.5019
H9	1.0945	2.1775	2.7401	4.1690	5.1009	6.5132	3.4708	1.7735		1.7724	2.4981	3.0641	2.4567	4.3593	4.7780	5.2568	4.9243	7.2481	6.6787	6.9328	3.7985	4.3295	3.7280
H10	1.0959	2.1657	2.7808	4.2268	5.2378	6.6313	2.7601	1.7714	1.7724		3.0588	2.5532	3.0657	4.7244	4.4723	5.1266	5.3881	7.4010	6.9962	6.8000	2.6041	3.7915	3.0368
H11	2.1432	1.0994	2.1385	2.7927	4.1604	5.2029	2.1442	2.4889	2.4981	3.0588		3.0460	2.4686	2.5218	3.2323	4.7034	4.2661	6.1575	5.1025	5.4822	3.0583	2.4758	2.5189
H12	2.7382	2.1522	1.0998	2.1573	2.8282	4.2239	2.7858	3.7551	3.0641	2.5532	3.0460		1.7610	3.0603	2.4701	2.5896	3.1916	4.9251	4.7785	4.4000	2.5611	3.2139	3.7634
H13	2.6895	2.1499	1.0986	2.1471	2.7027	4.1507	3.4718	3.6938	2.4567	3.0657	2.4686	1.7610		2.5430	3.0581	2.9664	2.4791	4.8118	4.4064	4.7019	3.7537	3.8326	4.3008
H14	4.1624	2.7567	2.1546	1.0989	2.1547	2.7811	3.3279	4.8470	4.3593	4.7244	2.5218	3.0603	2.5430		1.7610	3.0565	2.4883	3.7817	2.5876	3.1479	3.9342	2.9014	4.1856
H15	4.2818	2.8846	2.1647	1.0964	2.1473	2.7443	2.8073	5.0168	4.7780	4.4723	3.2323	2.4701	3.0581	1.7610		2.5041	3.0511	3.7550	3.0885	2.5546	2.9740	2.2769	3.8412
H16	5.1656	4.2258	2.7522	2.1500	1.0969	2.1597	4.7362	6.1800	5.2568	5.1266	4.7034	2.5896	2.9664	3.0565	2.5041		1.7583	2.5090	3.0725	2.5142	4.6100	4.5946	5.8226
H17	5.1048	4.1648	2.7751	2.1511	1.0968	2.1596	5.0754	6.0771	4.9243	5.3881	4.2661	3.1916	2.4791	2.4883	3.0511	1.7583		2.5045	2.5179	3.0726	5.2966	4.9348	6.0692
H18	7.2219	6.0424	4.7187	3.4971	2.1806	1.0936	6.4797	8.1521	7.2481	7.4010	6.1575	4.9251	4.8118	3.7817	3.7550	2.5090	2.5045		1.7701	1.7700	6.5815	5.9892	7.5207
H19	6.5941	5.2482	4.2274	2.7982	2.1695	1.0944	5.6506	7.3805	6.6787	6.9962	5.1025	4.7785	4.4064	2.5876	3.0885	3.0725	2.5179	1.7701		1.7688	6.0189	5.0194	6.5839
H20	6.6466	5.3034	4.2166	2.8034	2.1701	1.0944	5.3543	7.4718	6.9328	6.8000	5.4822	4.4000	4.7019	3.1479	2.5546	2.5142	3.0726	1.7700	1.7688		5.4280	4.6927	6.3644
H21	2.8013	2.1650	2.7614	3.3956	4.6609	5.6526	1.0965	3.1729	3.7985	2.6041	3.0583	2.5611	3.7537	3.9342	2.9740	4.6100	5.2966	6.5815	6.0189	5.4280		1.7724	1.7716
H22	3.4737	2.1874	2.8356	2.7992	4.2624	4.9351	1.0930	3.7431	4.3295	3.7915	2.4758	3.2139	3.8326	2.9014	2.2769	4.5946	4.9348	5.9892	5.0194	4.6927	1.7724		1.7679
H23	2.7083	2.1721	3.4863	4.1009	5.5826	6.4979	1.0946	2.5019	3.7280	3.0368	2.5189	3.7634	4.3008	4.1856	3.8412	5.8226	6.0692	7.5207	6.5839	6.3644	1.7716	1.7679

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	110.312	C1	C2	C7	110.364
C1	C2	H11	108.197	C2	C1	H8	111.224
C2	C1	H9	111.168	C2	C1	H10	110.152
C2	C3	C4	114.902	C2	C3	H12	108.669
C2	C3	H13	108.562	C2	C7	H21	110.066
C2	C7	H22	112.065	C2	C7	H23	110.737
C3	C2	C7	111.914	C3	C2	H11	107.645
C3	C4	C5	112.801	C3	C4	H14	109.162
C3	C4	H15	110.103	C4	C3	H12	109.319
C4	C3	H13	108.599	C4	C5	C6	112.732
C4	C5	H16	108.922	C4	C5	H17	109.011
C5	C4	H14	109.173	C5	C4	H15	108.738
C5	C6	H18	111.569	C5	C6	H19	110.635
C5	C6	H20	110.684	C6	C5	H16	109.715
C6	C5	H17	109.714	C7	C2	H11	108.275
H8	C1	H9	108.218	H8	C1	H10	107.935
H9	C1	H10	108.023	H12	C3	H13	106.459
H14	C4	H15	106.675	H16	C5	H17	106.553
H18	C6	H19	107.996	H18	C6	H20	107.994
H19	C6	H20	107.825	H21	C7	H22	108.096
H21	C7	H23	107.908	H22	C7	H23	107.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G**

States and conformations

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