CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-271.576717
Energy at 298.15K	-271.593686
Nuclear repulsion energy	313.271643

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3557	3162	4.01
2	A	3554	3159	5.49
3	A	3553	3158	3.73
4	A	3551	3156	3.93
5	A	3550	3156	7.32
6	A	3550	3155	0.65
7	A	3523	3132	12.77
8	A	3512	3121	0.10
9	A	3504	3115	2.28
10	A	3428	3047	6.40
11	A	3405	3027	13.04
12	A	3401	3023	0.03
13	A	3393	3016	4.02
14	A	3373	2998	3.98
15	A	3373	2998	3.34
16	A	3369	2995	3.83
17	A	1747	1553	0.16
18	A	1744	1550	1.60
19	A	1742	1548	0.72
20	A	1738	1545	0.27
21	A	1738	1545	1.35
22	A	1736	1543	0.41
23	A	1735	1542	0.22
24	A	1723	1531	0.20
25	A	1714	1524	0.11
26	A	1629	1448	0.10
27	A	1627	1446	0.36
28	A	1620	1440	0.69
29	A	1608	1430	0.23
30	A	1564	1391	5.88
31	A	1542	1371	8.17
32	A	1500	1333	0.19
33	A	1480	1316	0.09
34	A	1464	1301	0.21
35	A	1423	1265	19.54
36	A	1403	1247	1.84
37	A	1347	1197	0.46
38	A	1329	1181	3.85
39	A	1295	1151	1.27
40	A	1222	1086	1.26
41	A	1188	1056	0.07
42	A	1165	1036	0.57
43	A	1153	1025	0.49
44	A	1085	964	0.17
45	A	1069	950	0.66
46	A	1042	927	0.91
47	A	1024	910	1.18
48	A	1009	897	0.93
49	A	913	812	0.69
50	A	871	774	0.04
51	A	797	708	3.57
52	A	504	448	0.39
53	A	454	404	0.03
54	A	427	380	0.11
55	A	316	281	0.01
56	A	311	277	0.01
57	A	246	218	0.00
58	A	239	212	0.00
59	A	226	201	0.01
60	A	141	125	0.01
61	A	135	120	0.02
62	A	83	73	0.00
63	A	60	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53860.3 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 47876.4 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 MP2=FULL/STO-3G

A	B	C
0.19646	0.03212	0.02925

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.864	-0.924	-0.055
C2	-1.663	0.034	-0.355
C3	-0.332	-0.578	0.214
C4	0.958	0.191	-0.221
C5	2.258	-0.513	0.289
C6	3.550	0.247	-0.141
C7	-1.952	1.458	0.223
H8	-3.800	-0.520	-0.479
H9	-2.688	-1.921	-0.493
H10	-3.003	-1.044	1.033
H11	-1.559	0.121	-1.456
H12	-0.388	-0.606	1.320
H13	-0.252	-1.626	-0.133
H14	0.989	0.258	-1.326
H15	0.932	1.226	0.169
H16	2.225	-0.584	1.393
H17	2.293	-1.547	-0.104
H18	4.450	-0.271	0.232
H19	3.618	0.309	-1.240
H20	3.551	1.274	0.262
H21	-2.029	1.422	1.323
H22	-1.153	2.169	-0.045
H23	-2.904	1.847	-0.177

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		1.5649	2.5694	3.9847	5.1499	6.5203	2.5651	1.1035	1.1034	1.1036	2.1806	2.8496	2.7057	4.2263	4.3676	5.3021	5.1944	7.3487	6.7042	6.7885	2.8456	3.5343	2.7740
C2	1.5649		1.5711	2.6289	4.0106	5.2213	1.5639	2.2109	2.2116	2.2100	1.1095	2.1995	2.1894	2.8333	2.9028	4.3073	4.2669	6.1484	5.3620	5.3948	2.2084	2.2172	2.2053
C3	2.5694	1.5711		1.5640	2.5921	3.9846	2.6016	3.5364	2.8025	2.8320	2.1872	1.1071	1.1071	2.1950	2.2028	2.8160	2.8160	4.7921	4.3024	4.3027	2.8476	2.8788	3.5568
C4	3.9847	2.6289	1.5640		1.5640	2.5937	3.2047	4.8174	4.2225	4.3346	2.8048	2.1961	2.1853	1.1069	1.1058	2.1940	2.1945	3.5515	2.8513	2.8514	3.5810	2.8984	4.2026
C5	5.1499	4.0106	2.5921	1.5640		1.5593	4.6489	6.1060	5.2017	5.3396	4.2449	2.8411	2.7784	2.1936	2.1897	1.1067	1.1067	2.2062	2.2060	2.2060	4.8158	4.3521	5.6952
C6	6.5203	5.2213	3.9846	2.5937	1.5593		5.6453	7.3971	6.6133	6.7811	5.2773	4.2859	4.2385	2.8212	2.8121	2.1907	2.1908	1.1034	1.1034	1.1034	5.8864	5.0816	6.6496
C7	2.5651	1.5639	2.6016	3.2047	4.6489	5.6453		2.7960	3.5314	2.8321	2.1820	2.8124	3.5393	3.5341	2.8937	4.7947	5.2108	6.6313	5.8729	5.5063	1.1036	1.1026	1.1035
H8	1.1035	2.2109	3.5364	4.8174	6.1060	7.3971	2.7960		1.7884	1.7876	2.5266	3.8575	3.7318	4.9253	5.0845	6.3092	6.1896	8.2839	7.5030	7.6027	3.1863	3.7978	2.5493
H9	1.1034	2.2116	2.8025	4.2225	5.2017	6.6133	3.5314	1.7884		1.7879	2.5239	3.2099	2.4798	4.3553	4.8417	5.4299	5.0099	7.3622	6.7309	7.0503	3.8610	4.3916	3.7880
H10	1.1036	2.2100	2.8320	4.3346	5.3396	6.7811	2.8321	1.7876	1.7879		3.1043	2.6666	3.0437	4.8166	4.6237	5.2605	5.4395	7.5356	7.1304	6.9946	2.6672	3.8611	3.1360
H11	2.1806	1.1095	2.1872	2.8048	4.2449	5.2773	2.1820	2.5266	2.5239	3.1043		3.0992	2.5515	2.5560	3.1730	4.7893	4.4099	6.2543	5.1857	5.5135	3.1046	2.5206	2.5355
H12	2.8496	2.1995	1.1071	2.1961	2.8411	4.2859	2.8124	3.8575	3.2099	2.6666	3.0992		1.7802	3.1054	2.5340	2.6144	3.1776	4.9702	4.8419	4.4914	2.6090	3.1859	3.8196
H13	2.7057	2.1894	1.1071	2.1853	2.7784	4.2385	3.5393	3.7318	2.4798	3.0437	2.5515	1.7802		2.5527	3.1025	3.0907	2.5464	4.9074	4.4670	4.7994	3.8169	3.9018	4.3705
H14	4.2263	2.8333	2.1950	1.1069	2.1936	2.8212	3.5341	4.9253	4.3553	4.8166	2.5560	3.1054	2.5527		1.7813	3.1031	2.5398	3.8317	2.6308	3.1803	4.1813	3.1437	4.3597
H15	4.3676	2.9028	2.2028	1.1058	2.1897	2.8121	2.8937	5.0845	4.8417	4.6237	3.1730	2.5340	3.1025	1.7813		2.5390	3.1003	3.8237	3.1693	2.6214	3.1840	2.2986	3.9013
H16	5.3021	4.3073	2.8160	2.1940	1.1067	2.1907	4.7947	6.3092	5.4299	5.2605	4.7893	2.6144	3.0907	3.1031	2.5390		1.7808	2.5291	3.1105	2.5479	4.7042	4.5894	5.8896
H17	5.1944	4.2669	2.8160	2.1945	1.1067	2.1908	5.2108	6.1896	5.0099	5.4395	4.4099	3.1776	2.5464	2.5398	3.1003	1.7808		2.5289	2.5484	3.1106	5.4340	5.0681	6.2076
H18	7.3487	6.1484	4.7921	3.5515	2.2062	1.1034	6.6313	8.2839	7.3622	7.5356	6.2543	4.9702	4.9074	3.8317	3.8237	2.5291	2.5289		1.7878	1.7878	6.7850	6.1177	7.6641
H19	6.7042	5.3620	4.3024	2.8513	2.2060	1.1034	5.8729	7.5030	6.7309	7.1304	5.1857	4.8419	4.4670	2.6308	3.1693	3.1105	2.5484	1.7878		1.7869	6.3012	5.2591	6.7855
H20	6.7885	5.3948	4.3027	2.8514	2.2060	1.1034	5.5063	7.6027	7.0503	6.9946	5.5135	4.4914	4.7994	3.1803	2.6214	2.5479	3.1106	1.7878	1.7869		5.6822	4.7985	6.4954
H21	2.8456	2.2084	2.8476	3.5810	4.8158	5.8864	1.1036	3.1863	3.8610	2.6672	3.1046	2.6090	3.8169	4.1813	3.1840	4.7042	5.4340	6.7850	6.3012	5.6822		1.7879	1.7874
H22	3.5343	2.2172	2.8788	2.8984	4.3521	5.0816	1.1026	3.7978	4.3916	3.8611	2.5206	3.1859	3.9018	3.1437	2.2986	4.5894	5.0681	6.1177	5.2591	4.7985	1.7879		1.7851
H23	2.7740	2.2053	3.5568	4.2026	5.6952	6.6496	1.1035	2.5493	3.7880	3.1360	2.5355	3.8196	4.3705	4.3597	3.9013	5.8896	6.2076	7.6641	6.7855	6.4954	1.7874	1.7851

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	110.034	C1	C2	C7	110.136
C1	C2	H11	108.034	C2	C1	H8	110.706
C2	C1	H9	110.766	C2	C1	H10	110.628
C2	C3	C4	113.972	C2	C3	H12	109.199
C2	C3	H13	108.425	C2	C7	H21	110.585
C2	C7	H22	111.336	C2	C7	H23	110.342
C3	C2	C7	112.173	C3	C2	H11	108.128
C3	C4	C5	111.921	C3	C4	H14	109.345
C3	C4	H15	110.002	C4	C3	H12	109.408
C4	C3	H13	108.584	C4	C5	C6	112.283
C4	C5	H16	109.275	C4	C5	H17	109.315
C5	C4	H14	109.232	C5	C4	H15	108.995
C5	C6	H18	110.732	C5	C6	H19	110.723
C5	C6	H20	110.727	C6	C5	H16	109.340
C6	C5	H17	109.352	C7	C2	H11	108.210
H8	C1	H9	108.261	H8	C1	H10	108.179
H9	C1	H10	108.205	H12	C3	H13	107.019
H14	C4	H15	107.229	H16	C5	H17	107.140
H18	C6	H19	108.212	H18	C6	H20	108.211
H19	C6	H20	108.137	H21	C7	H22	108.276
H21	C7	H23	108.168	H22	C7	H23	108.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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