CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-275.462030
Energy at 298.15K	-275.479398
Nuclear repulsion energy	318.238957

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3027	26.83
2	A	3182	3024	30.97
3	A	3179	3021	42.45
4	A	3176	3018	30.95
5	A	3170	3013	50.44
6	A	3166	3009	4.81
7	A	3140	2984	52.82
8	A	3120	2966	3.39
9	A	3105	2951	10.10
10	A	3082	2929	22.97
11	A	3077	2924	59.45
12	A	3075	2923	20.02
13	A	3072	2920	25.42
14	A	3066	2914	28.36
15	A	3063	2911	4.02
16	A	3052	2900	13.30
17	A	1510	1435	12.96
18	A	1507	1432	2.77
19	A	1502	1428	4.20
20	A	1499	1425	6.48
21	A	1496	1421	0.98
22	A	1492	1418	1.55
23	A	1486	1412	0.62
24	A	1483	1410	0.30
25	A	1473	1400	0.16
26	A	1417	1347	4.16
27	A	1415	1345	1.99
28	A	1410	1340	1.37
29	A	1404	1334	6.40
30	A	1383	1314	4.38
31	A	1367	1300	0.96
32	A	1336	1269	0.42
33	A	1331	1265	0.23
34	A	1317	1251	0.35
35	A	1267	1205	1.62
36	A	1253	1191	1.79
37	A	1209	1149	1.58
38	A	1206	1146	0.01
39	A	1184	1126	1.43
40	A	1111	1056	0.71
41	A	1109	1054	0.43
42	A	1074	1021	0.36
43	A	1039	988	0.41
44	A	983	935	0.69
45	A	973	925	0.87
46	A	928	882	1.33
47	A	922	876	2.25
48	A	913	867	0.09
49	A	848	806	0.69
50	A	793	753	0.21
51	A	744	707	2.35
52	A	479	455	0.21
53	A	440	418	0.03
54	A	410	390	0.05
55	A	311	295	0.01
56	A	299	284	0.02
57	A	269	255	0.00
58	A	257	245	0.00
59	A	238	226	0.01
60	A	150	142	0.01
61	A	125	119	0.01
62	A	88	83	0.01
63	A	62	59	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48209.5 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 45818.3 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/cc-pVDZ

A	B	C
0.20339	0.03341	0.03034

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.823	-0.886	-0.027
C2	-1.639	0.029	-0.352
C3	-0.334	-0.581	0.175
C4	0.936	0.194	-0.185
C5	2.215	-0.531	0.239
C6	3.482	0.252	-0.109
C7	-1.884	1.435	0.205
H8	-3.765	-0.486	-0.438
H9	-2.674	-1.897	-0.439
H10	-2.946	-0.982	1.066
H11	-1.555	0.104	-1.455
H12	-0.405	-0.678	1.276
H13	-0.243	-1.611	-0.220
H14	0.961	0.366	-1.279
H15	0.919	1.192	0.287
H16	2.180	-0.717	1.328
H17	2.246	-1.524	-0.244
H18	4.391	-0.287	0.203
H19	3.549	0.427	-1.196
H20	3.485	1.236	0.388
H21	-1.915	1.409	1.309
H22	-1.097	2.144	-0.096
H23	-2.848	1.835	-0.150

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		1.5315	2.5165	3.9142	5.0580	6.4077	2.5145	1.1024	1.1025	1.1040	2.1512	2.7553	2.6877	4.1778	4.2923	5.1867	5.1145	7.2427	6.6107	6.6690	2.8067	3.4881	2.7243
C2	1.5315		1.5349	2.5856	3.9395	5.1319	1.5315	2.1886	2.1887	2.1773	1.1079	2.1626	2.1587	2.7806	2.8821	4.2392	4.1863	6.0639	5.2718	5.3167	2.1769	2.1982	2.1826
C3	2.5165	1.5349		1.5301	2.5500	3.9157	2.5435	3.4868	2.7542	2.7892	2.1483	1.1081	1.1065	2.1646	2.1743	2.7691	2.7787	4.7336	4.2392	4.2347	2.7838	2.8434	3.5026
C4	3.9142	2.5856	1.5301		1.5303	2.5482	3.1050	4.7559	4.1791	4.2443	2.7964	2.1662	2.1557	1.1071	1.1048	2.1608	2.1619	3.5101	2.8119	2.8137	3.4401	2.8184	4.1245
C5	5.0580	3.9395	2.5500	1.5303		1.5290	4.5458	6.0182	5.1215	5.2464	4.1810	2.8215	2.7237	2.1635	2.1565	1.1054	1.1053	2.1896	2.1805	2.1808	4.6866	4.2704	5.6020
C6	6.4077	5.1319	3.9157	2.5482	1.5290		5.5036	7.2915	6.5285	6.6499	5.2153	4.2296	4.1659	2.7817	2.7587	2.1674	2.1676	1.1016	1.1027	1.1027	5.6988	4.9547	6.5251
C7	2.5145	1.5315	2.5435	3.1050	4.5458	5.5036		2.7640	3.4847	2.7765	2.1521	2.7929	3.4860	3.3813	2.8145	4.7339	5.1007	6.5066	5.7005	5.3760	1.1046	1.1011	1.1025
H8	1.1024	2.1886	3.4868	4.7559	6.0182	7.2915	2.7640		1.7842	1.7828	2.5031	3.7770	3.7041	4.8746	5.0278	6.2062	6.1034	8.1831	7.4096	7.4974	3.1724	3.7616	2.5123
H9	1.1025	2.1887	2.7542	4.1791	5.1215	6.5285	3.4847	1.7842		1.7829	2.5080	3.0949	2.4579	4.3634	4.7940	5.2990	4.9383	7.2743	6.6859	6.9598	3.8165	4.3519	3.7482
H10	1.1040	2.1773	2.7892	4.2443	5.2464	6.6499	2.7765	1.7828	1.7829		3.0769	2.5680	3.0592	4.7515	4.5024	5.1399	5.3827	7.4200	7.0206	6.8367	2.6150	3.8130	3.0696
H11	2.1512	1.1079	2.1483	2.7964	4.1810	5.2153	2.1521	2.5031	2.5080	3.0769		3.0645	2.4877	2.5350	3.2149	4.7293	4.3088	6.1845	5.1207	5.4844	3.0769	2.4931	2.5243
H12	2.7553	2.1626	1.1081	2.1662	2.8215	4.2296	2.7929	3.7770	3.0949	2.5680	3.0645		1.7706	3.0793	2.4959	2.5859	3.1711	4.9297	4.7922	4.4255	2.5766	3.2137	3.7842
H13	2.6877	2.1587	1.1065	2.1557	2.7237	4.1659	3.4860	3.7041	2.4579	3.0592	2.4877	1.7706		2.5455	3.0767	3.0108	2.4907	4.8374	4.4141	4.7300	3.7757	3.8533	4.3212
H14	4.1778	2.7806	2.1646	1.1071	2.1635	2.7817	3.3813	4.8746	4.3634	4.7515	2.5350	3.0793	2.5455		1.7707	3.0749	2.5096	3.7931	2.5907	3.1478	4.0063	2.9653	4.2354
H15	4.2923	2.8821	2.1743	1.1048	2.1565	2.7587	2.8145	5.0278	4.7940	4.5024	3.2149	2.4959	3.0767	1.7707		2.5141	3.0699	3.7748	3.1150	2.5688	3.0202	2.2621	3.8463
H16	5.1867	4.2392	2.7691	2.1608	1.1054	2.1674	4.7339	6.2062	5.2990	5.1399	4.7293	2.5859	3.0108	3.0749	2.5141		1.7682	2.5173	3.0904	2.5299	4.6145	4.5778	5.8294
H17	5.1145	4.1863	2.7787	2.1619	1.1053	2.1676	5.1007	6.1034	4.9383	5.3827	4.3088	3.1711	2.4907	2.5096	3.0699	1.7682		2.5157	2.5317	3.0908	5.3229	4.9657	6.1033
H18	7.2427	6.0639	4.7336	3.5101	2.1896	1.1016	6.5066	8.1831	7.2743	7.4200	6.1845	4.9297	4.8374	3.7931	3.7748	2.5173	2.5157		1.7814	1.7813	6.6229	6.0097	7.5517
H19	6.6107	5.2718	4.2392	2.8119	2.1805	1.1027	5.7005	7.4096	6.6859	7.0206	5.1207	4.7922	4.4141	2.5907	3.1150	3.0904	2.5317	1.7814		1.7797	6.0905	5.0742	6.6335
H20	6.6690	5.3167	4.2347	2.8137	2.1808	1.1027	5.3760	7.4974	6.9598	6.8367	5.4844	4.4255	4.7300	3.1478	2.5688	2.5299	3.0908	1.7813	1.7797		5.4810	4.6967	6.3844
H21	2.8067	2.1769	2.7838	3.4401	4.6866	5.6988	1.1046	3.1724	3.8165	2.6150	3.0769	2.5766	3.7757	4.0063	3.0202	4.6145	5.3229	6.6229	6.0905	5.4810		1.7838	1.7828
H22	3.4881	2.1982	2.8434	2.8184	4.2704	4.9547	1.1011	3.7616	4.3519	3.8130	2.4931	3.2137	3.8533	2.9653	2.2621	4.5778	4.9657	6.0097	5.0742	4.6967	1.7838		1.7787
H23	2.7243	2.1826	3.5026	4.1245	5.6020	6.5251	1.1025	2.5123	3.7482	3.0696	2.5243	3.7842	4.3212	4.2354	3.8463	5.8294	6.1033	7.5517	6.6335	6.3844	1.7828	1.7787

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	110.304	C1	C2	C7	110.357
C1	C2	H11	108.108	C2	C1	H8	111.343
C2	C1	H9	111.347	C2	C1	H10	110.357
C2	C3	C4	115.042	C2	C3	H12	108.750
C2	C3	H13	108.537	C2	C7	H21	110.287
C2	C7	H22	112.196	C2	C7	H23	110.864
C3	C2	C7	112.091	C3	C2	H11	107.661
C3	C4	C5	112.864	C3	C4	H14	109.279
C3	C4	H15	110.175	C4	C3	H12	109.352
C4	C3	H13	108.627	C4	C5	C6	112.805
C4	C5	H16	109.070	C4	C5	H17	109.161
C5	C4	H14	109.179	C5	C4	H15	108.772
C5	C6	H18	111.654	C5	C6	H19	110.861
C5	C6	H20	110.891	C6	C5	H16	109.668
C6	C5	H17	109.694	C7	C2	H11	108.177
H8	C1	H9	108.033	H8	C1	H10	107.803
H9	C1	H10	107.810	H12	C3	H13	106.165
H14	C4	H15	106.359	H16	C5	H17	106.226
H18	C6	H19	107.834	H18	C6	H20	107.826
H19	C6	H20	107.609	H21	C7	H22	107.940
H21	C7	H23	107.753	H22	C7	H23	107.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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