CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-275.324897
Energy at 298.15K	-275.342343
HF Energy	-274.400010
Nuclear repulsion energy	319.185451

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3014	28.47
2	A	3190	3008	31.70
3	A	3189	3007	44.23
4	A	3184	3003	33.31
5	A	3180	2999	53.07
6	A	3175	2994	4.03
7	A	3150	2971	52.84
8	A	3130	2952	2.61
9	A	3115	2937	11.24
10	A	3100	2924	28.52
11	A	3095	2918	17.97
12	A	3093	2916	53.14
13	A	3091	2915	16.30
14	A	3081	2905	16.17
15	A	3074	2899	10.52
16	A	3065	2891	8.79
17	A	1575	1486	16.39
18	A	1574	1484	1.40
19	A	1568	1478	3.15
20	A	1565	1475	6.39
21	A	1562	1473	1.12
22	A	1558	1470	2.55
23	A	1553	1465	0.60
24	A	1552	1464	0.39
25	A	1542	1454	0.20
26	A	1476	1392	5.35
27	A	1471	1387	4.22
28	A	1459	1376	8.05
29	A	1452	1370	0.14
30	A	1426	1345	3.76
31	A	1417	1336	1.24
32	A	1379	1301	0.21
33	A	1371	1293	0.37
34	A	1358	1281	0.56
35	A	1310	1236	0.39
36	A	1296	1222	1.25
37	A	1249	1178	0.15
38	A	1237	1167	2.65
39	A	1209	1140	1.21
40	A	1131	1067	2.54
41	A	1118	1054	0.21
42	A	1085	1023	0.41
43	A	1067	1006	1.02
44	A	1005	948	0.32
45	A	992	936	0.88
46	A	957	903	1.71
47	A	947	893	2.80
48	A	935	882	1.10
49	A	857	808	0.80
50	A	813	767	0.27
51	A	753	710	3.25
52	A	491	463	0.29
53	A	450	424	0.08
54	A	422	398	0.06
55	A	316	298	0.01
56	A	308	290	0.03
57	A	269	253	0.00
58	A	257	242	0.00
59	A	241	227	0.01
60	A	151	143	0.00
61	A	129	122	0.02
62	A	87	82	0.01
63	A	61	58	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49053.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 46257.2 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 MP2/6-31G*

A	B	C
0.20472	0.03351	0.03044

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.794	-0.939	-0.092
C2	-1.636	0.032	-0.333
C3	-0.327	-0.514	0.260
C4	0.955	0.147	-0.254
C5	2.233	-0.440	0.344
C6	3.510	0.218	-0.176
C7	-1.983	1.418	0.215
H8	-3.733	-0.560	-0.510
H9	-2.597	-1.915	-0.545
H10	-2.945	-1.093	0.982
H11	-1.495	0.125	-1.421
H12	-0.372	-0.413	1.354
H13	-0.265	-1.592	0.054
H14	0.994	0.049	-1.348
H15	0.934	1.223	-0.042
H16	2.191	-0.346	1.437
H17	2.262	-1.517	0.131
H18	4.410	-0.222	0.265
H19	3.590	0.113	-1.263
H20	3.520	1.288	0.052
H21	-2.138	1.369	1.298
H22	-1.196	2.151	0.022
H23	-2.904	1.801	-0.236

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		1.5301	2.5278	3.9063	5.0708	6.4099	2.5111	1.0953	1.0946	1.0955	2.1411	2.8698	2.6159	4.1112	4.3099	5.2476	5.0942	7.2481	6.5751	6.6968	2.7728	3.4808	2.7461
C2	1.5301		1.5379	2.5950	3.9570	5.1523	1.5298	2.1861	2.1820	2.1699	1.1004	2.1551	2.1609	2.8195	2.8478	4.2338	4.2210	6.0811	5.3091	5.3212	2.1679	2.1931	2.1784
C3	2.5278	1.5379		1.5314	2.5629	3.9308	2.5452	3.4923	2.7862	2.7765	2.1441	1.0993	1.0990	2.1557	2.1680	2.7844	2.7799	4.7459	4.2493	4.2534	2.8114	2.8131	3.4998
C4	3.9063	2.5950	1.5314		1.5291	2.5574	3.2354	4.7481	4.1173	4.2749	2.7133	2.1584	2.1467	1.0984	1.0970	2.1519	2.1511	3.5132	2.8218	2.8242	3.6702	2.9523	4.1987
C5	5.0708	3.9570	2.5629	1.5291		1.5281	4.6100	6.0286	5.1279	5.2581	4.1634	2.7939	2.7662	2.1532	2.1462	1.0975	1.0975	2.1887	2.1745	2.1747	4.8267	4.3102	5.6355
C6	6.4099	5.1523	3.9308	2.5574	1.5281		5.6365	7.2927	6.4793	6.6879	5.1581	4.2198	4.1931	2.7802	2.7684	2.1589	2.1591	1.0946	1.0943	1.0943	5.9501	5.0909	6.6071
C7	2.5111	1.5298	2.5452	3.2354	4.6100	5.6365		2.7386	3.4735	2.7959	2.1411	2.6921	3.4695	3.6308	2.9352	4.6936	5.1621	6.6003	5.9118	5.5073	1.0955	1.0933	1.0947
H8	1.0953	2.1861	3.4923	4.7481	6.0286	7.2927	2.7386		1.7691	1.7689	2.5120	3.8464	3.6620	4.8397	5.0182	6.2393	6.1052	8.1867	7.3927	7.5062	3.0876	3.7516	2.5176
H9	1.0946	2.1820	2.7862	4.1173	5.1279	6.4793	3.4735	1.7691		1.7692	2.4788	3.2887	2.4291	4.1708	4.7508	5.4140	4.9221	7.2535	6.5502	6.9307	3.7942	4.3385	3.7422
H10	1.0955	2.1699	2.7765	4.2749	5.2581	6.6879	2.7959	1.7689	1.7692		3.0591	2.6877	2.8794	4.7167	4.6325	5.2098	5.2935	7.4407	7.0142	6.9519	2.6098	3.8085	3.1403
H11	2.1411	1.1004	2.1441	2.7133	4.1634	5.1581	2.1411	2.5120	2.4788	3.0591		3.0412	2.5762	2.4914	3.0008	4.6874	4.3842	6.1503	5.0874	5.3546	3.0582	2.5052	2.4897
H12	2.8698	2.1551	1.0993	2.1584	2.7939	4.2198	2.6921	3.8464	3.2887	2.6877	3.0412		1.7578	3.0620	2.5160	2.5646	3.1068	4.9074	4.7767	4.4419	2.5099	3.0042	3.7209
H13	2.6159	2.1609	1.0990	2.1467	2.7662	4.1931	3.4695	3.6620	2.4291	2.8794	2.5762	1.7578		2.4986	3.0615	3.0813	2.5298	4.8760	4.4163	4.7563	3.7179	3.8570	4.3085
H14	4.1112	2.8195	2.1557	1.0984	2.1532	2.7802	3.6308	4.8397	4.1708	4.7167	2.4914	3.0620	2.4986		1.7572	3.0561	2.4989	3.7867	2.5980	3.1427	4.3078	3.3306	4.4166
H15	4.3099	2.8478	2.1680	1.0970	2.1462	2.7684	2.9352	5.0182	4.7508	4.6325	3.0008	2.5160	3.0615	1.7572		2.4961	3.0501	3.7768	3.1268	2.5885	3.3552	2.3237	3.8864
H16	5.2476	4.2338	2.7844	2.1519	1.0975	2.1589	4.6936	6.2393	5.4140	5.2098	4.6874	2.5646	3.0813	3.0561	2.4961		1.7551	2.5123	3.0749	2.5207	4.6587	4.4389	5.7768
H17	5.0942	4.2210	2.7799	2.1511	1.0975	2.1591	5.1621	6.1052	4.9221	5.2935	4.3842	3.1068	2.5298	2.4989	3.0501	1.7551		2.5110	2.5221	3.0751	5.3905	5.0421	6.1514
H18	7.2481	6.0811	4.7459	3.5132	2.1887	1.0946	6.6003	8.1867	7.2535	7.4407	6.1503	4.9074	4.8760	3.7867	3.7768	2.5123	2.5110		1.7657	1.7658	6.8174	6.0918	7.6053
H19	6.5751	5.3091	4.2493	2.8218	2.1745	1.0943	5.9118	7.3927	6.5502	7.0142	5.0874	4.7767	4.4163	2.5980	3.1268	3.0749	2.5221	1.7657		1.7652	6.3993	5.3579	6.7883
H20	6.6968	5.3212	4.2534	2.8242	2.1747	1.0943	5.5073	7.5062	6.9307	6.9519	5.3546	4.4419	4.7563	3.1427	2.5885	2.5207	3.0751	1.7658	1.7652		5.7944	4.7939	6.4512
H21	2.7728	2.1679	2.8114	3.6702	4.8267	5.9501	1.0955	3.0876	3.7942	2.6098	3.0582	2.5099	3.7179	4.3078	3.3552	4.6587	5.3905	6.8174	6.3993	5.7944		1.7687	1.7686
H22	3.4808	2.1931	2.8131	2.9523	4.3102	5.0909	1.0933	3.7516	4.3385	3.8085	2.5052	3.0042	3.8570	3.3306	2.3237	4.4389	5.0421	6.0918	5.3579	4.7939	1.7687		1.7633
H23	2.7461	2.1784	3.4998	4.1987	5.6355	6.6071	1.0947	2.5176	3.7422	3.1403	2.4897	3.7209	4.3085	4.4166	3.8864	5.7768	6.1514	7.6053	6.7883	6.4512	1.7686	1.7633

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	110.959	C1	C2	C7	110.295
C1	C2	H11	107.850	C2	C1	H8	111.673
C2	C1	H9	111.393	C2	C1	H10	110.367
C2	C3	C4	115.446	C2	C3	H12	108.467
C2	C3	H13	108.928	C2	C7	H21	110.235
C2	C7	H22	112.386	C2	C7	H23	111.120
C3	C2	C7	112.129	C3	C2	H11	107.558
C3	C4	C5	113.736	C3	C4	H14	108.998
C3	C4	H15	110.045	C4	C3	H12	109.159
C4	C3	H13	108.266	C4	C5	C6	113.550
C4	C5	H16	108.912	C4	C5	H17	108.852
C5	C4	H14	108.958	C5	C4	H15	108.503
C5	C6	H18	112.079	C5	C6	H19	110.960
C5	C6	H20	110.971	C6	C5	H16	109.534
C6	C5	H17	109.547	C7	C2	H11	107.868
H8	C1	H9	107.778	H8	C1	H10	107.692
H9	C1	H10	107.769	H12	C3	H13	106.183
H14	C4	H15	106.333	H16	C5	H17	106.179
H18	C6	H19	107.547	H18	C6	H20	107.551
H19	C6	H20	107.529	H21	C7	H22	107.815
H21	C7	H23	107.699	H22	C7	H23	107.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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