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	-274.946268
Energy at 298.15K	-274.963668
Nuclear repulsion energy	315.676146

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	3145	2988	37.61
2	A	3138	2982	42.47
3	A	3137	2980	67.02
4	A	3133	2977	44.85
5	A	3130	2974	67.27
6	A	3124	2968	3.88
7	A	3098	2943	63.85
8	A	3074	2921	3.09
9	A	3059	2906	11.45
10	A	3053	2900	28.52
11	A	3047	2895	23.13
12	A	3044	2892	41.60
13	A	3042	2890	45.33
14	A	3030	2878	18.54
15	A	3019	2868	19.85
16	A	3013	2863	7.91
17	A	1584	1505	9.44
18	A	1581	1502	6.69
19	A	1576	1497	3.12
20	A	1573	1495	6.03
21	A	1572	1493	1.79
22	A	1568	1489	2.75
23	A	1565	1486	0.74
24	A	1563	1485	0.29
25	A	1553	1476	0.19
26	A	1488	1413	4.29
27	A	1484	1410	3.11
28	A	1469	1396	6.14
29	A	1437	1366	1.24
30	A	1429	1358	4.30
31	A	1419	1348	3.39
32	A	1395	1326	0.37
33	A	1372	1303	0.40
34	A	1364	1296	0.51
35	A	1336	1269	0.32
36	A	1310	1245	0.70
37	A	1267	1203	0.15
38	A	1239	1177	3.90
39	A	1202	1142	1.06
40	A	1126	1070	4.34
41	A	1102	1047	0.07
42	A	1082	1028	0.58
43	A	1055	1002	0.85
44	A	1004	954	0.01
45	A	984	934	0.02
46	A	966	918	1.39
47	A	953	905	1.98
48	A	926	880	1.77
49	A	843	801	0.80
50	A	816	775	0.13
51	A	754	716	2.98
52	A	492	467	0.29
53	A	446	424	0.07
54	A	420	399	0.05
55	A	311	296	0.01
56	A	306	291	0.03
57	A	255	242	0.00
58	A	246	234	0.00
59	A	230	218	0.02
60	A	145	138	0.00
61	A	130	123	0.02
62	A	83	79	0.01
63	A	58	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48678.8 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 46249.8 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/6-31G

A	B	C
0.20030	0.03263	0.02967

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	-2.850	-0.906	-0.041
C2	-1.656	0.030	-0.348
C3	-0.335	-0.578	0.193
C4	0.948	0.192	-0.197
C5	2.242	-0.522	0.260
C6	3.525	0.249	-0.125
C7	-1.921	1.449	0.210
H8	-3.784	-0.503	-0.459
H9	-2.685	-1.906	-0.469
H10	-2.980	-1.015	1.046
H11	-1.558	0.108	-1.447
H12	-0.401	-0.646	1.295
H13	-0.250	-1.614	-0.181
H14	0.974	0.320	-1.294
H15	0.929	1.204	0.238
H16	2.208	-0.661	1.353
H17	2.271	-1.531	-0.184
H18	4.427	-0.282	0.210
H19	3.590	0.375	-1.216
H20	3.529	1.250	0.332
H21	-1.979	1.420	1.310
H22	-1.128	2.154	-0.073
H23	-2.875	1.842	-0.171

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		1.5481	2.5471	3.9568	5.1159	6.4794	2.5445	1.0998	1.0998	1.1011	2.1616	2.8017	2.6986	4.2063	4.3375	5.2528	5.1608	7.3078	6.6702	6.7436	2.8273	3.5116	2.7516
C2	1.5481		1.5519	2.6136	3.9842	5.1905	1.5479	2.1968	2.1963	2.1888	1.1056	2.1749	2.1702	2.8096	2.8991	4.2786	4.2292	6.1163	5.3282	5.3696	2.1872	2.2056	2.1911
C3	2.5471	1.5519		1.5466	2.5790	3.9606	2.5744	3.5111	2.7794	2.8136	2.1579	1.1055	1.1045	2.1750	2.1857	2.7966	2.8002	4.7710	4.2777	4.2766	2.8180	2.8575	3.5276
C4	3.9568	2.6136	1.5466		1.5473	2.5785	3.1592	4.7903	4.2045	4.2937	2.8019	2.1789	2.1671	1.1046	1.1022	2.1723	2.1725	3.5342	2.8372	2.8387	3.5139	2.8595	4.1645
C5	5.1159	3.9842	2.5790	1.5473		1.5453	4.6073	6.0694	5.1700	5.3047	4.2136	2.8418	2.7562	2.1753	2.1696	1.1028	1.1027	2.1979	2.1903	2.1906	4.7641	4.3169	5.6540
C6	6.4794	5.1905	3.9606	2.5785	1.5453		5.5871	7.3554	6.5827	6.7298	5.2540	4.2699	4.2098	2.8071	2.7899	2.1789	2.1789	1.0991	1.0998	1.0998	5.8074	5.0283	6.5957
C7	2.5445	1.5479	2.5744	3.1592	4.6073	5.5871		2.7804	3.5078	2.8093	2.1626	2.8063	3.5116	3.4526	2.8609	4.7764	5.1589	6.5799	5.7930	5.4552	1.1015	1.0982	1.0999
H8	1.0998	2.1968	3.5111	4.7903	6.0694	7.3554	2.7804		1.7823	1.7818	2.5108	3.8131	3.7155	4.9002	5.0612	6.2625	6.1478	8.2411	7.4645	7.5616	3.1755	3.7768	2.5317
H9	1.0998	2.1963	2.7794	4.2045	5.1700	6.5827	3.5078	1.7823		1.7825	2.5069	3.1488	2.4700	4.3617	4.8206	5.3681	4.9783	7.3266	6.7186	7.0153	3.8369	4.3666	3.7651
H10	1.1011	2.1888	2.8136	4.2937	5.3047	6.7298	2.8093	1.7818	1.7825		3.0821	2.6171	3.0532	4.7847	4.5672	5.2097	5.4180	7.4900	7.0863	6.9286	2.6452	3.8374	3.1073
H11	2.1616	1.1056	2.1579	2.8019	4.2136	5.2540	2.1626	2.5108	2.5069	3.0821		3.0695	2.5061	2.5453	3.1981	4.7558	4.3524	6.2222	5.1600	5.5087	3.0816	2.5016	2.5239
H12	2.8017	2.1749	1.1055	2.1789	2.8418	4.2699	2.8063	3.8131	3.1488	2.6171	3.0695		1.7712	3.0860	2.5114	2.6103	3.1797	4.9616	4.8242	4.4680	2.5990	3.1996	3.8024
H13	2.6986	2.1702	1.1045	2.1671	2.7562	4.2098	3.5116	3.7155	2.4700	3.0532	2.5061	1.7712		2.5446	3.0835	3.0499	2.5217	4.8780	4.4463	4.7685	3.7968	3.8706	4.3405
H14	4.2063	2.8096	2.1750	1.1046	2.1753	2.8071	3.4526	4.9002	4.3617	4.7847	2.5453	3.0860	2.5446		1.7700	3.0810	2.5181	3.8141	2.6177	3.1682	4.0877	3.0452	4.2889
H15	4.3375	2.8991	2.1857	1.1022	2.1696	2.7899	2.8609	5.0612	4.8206	4.5672	3.1981	2.5114	3.0835	1.7700		2.5217	3.0763	3.8006	3.1436	2.6020	3.1067	2.2872	3.8791
H16	5.2528	4.2786	2.7966	2.1723	1.1028	2.1789	4.7764	6.2625	5.3681	5.2097	4.7558	2.6103	3.0499	3.0810	2.5217		1.7675	2.5240	3.0954	2.5369	4.6762	4.5926	5.8679
H17	5.1608	4.2292	2.8002	2.1725	1.1027	2.1789	5.1589	6.1478	4.9783	5.4180	4.3524	3.1797	2.5217	2.5181	3.0763	1.7675		2.5228	2.5378	3.0956	5.3854	5.0148	6.1534
H18	7.3078	6.1163	4.7710	3.5342	2.1979	1.0991	6.5799	8.2411	7.3266	7.4900	6.2222	4.9616	4.8780	3.8141	3.8006	2.5240	2.5228		1.7795	1.7795	6.7187	6.0722	7.6143
H19	6.6702	5.3282	4.2777	2.8372	2.1903	1.0998	5.7930	7.4645	6.7186	7.0863	5.1600	4.8242	4.4463	2.6177	3.1436	3.0954	2.5378	1.7795		1.7789	6.2035	5.1700	6.7112
H20	6.7436	5.3696	4.2766	2.8387	2.1906	1.0998	5.4552	7.5616	7.0153	6.9286	5.5087	4.4680	4.7685	3.1682	2.6020	2.5369	3.0956	1.7795	1.7789		5.5967	4.7614	6.4512
H21	2.8273	2.1872	2.8180	3.5139	4.7641	5.8074	1.1015	3.1755	3.8369	2.6452	3.0816	2.5990	3.7968	4.0877	3.1067	4.6762	5.3854	6.7187	6.2035	5.5967		1.7823	1.7817
H22	3.5116	2.2056	2.8575	2.8595	4.3169	5.0283	1.0982	3.7768	4.3666	3.8374	2.5016	3.1996	3.8706	3.0452	2.2872	4.5926	5.0148	6.0722	5.1700	4.7614	1.7823		1.7774
H23	2.7516	2.1911	3.5276	4.1645	5.6540	6.5957	1.0999	2.5317	3.7651	3.1073	2.5239	3.8024	4.3405	4.2889	3.8791	5.8679	6.1534	7.6143	6.7112	6.4512	1.7817	1.7774

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	110.497	C1	C2	C7	110.542
C1	C2	H11	107.923	C2	C1	H8	110.983
C2	C1	H9	110.948	C2	C1	H10	110.283
C2	C3	C4	115.022	C2	C3	H12	108.695
C2	C3	H13	108.386	C2	C7	H21	110.146
C2	C7	H22	111.801	C2	C7	H23	110.549
C3	C2	C7	112.297	C3	C2	H11	107.388
C3	C4	C5	112.937	C3	C4	H14	109.111
C3	C4	H15	110.072	C4	C3	H12	109.359
C4	C3	H13	108.504	C4	C5	C6	112.973
C4	C5	H16	108.956	C4	C5	H17	108.975
C5	C4	H14	109.091	C5	C4	H15	108.779
C5	C6	H18	111.315	C5	C6	H19	110.669
C5	C6	H20	110.691	C6	C5	H16	109.601
C6	C5	H17	109.604	C7	C2	H11	108.012
H8	C1	H9	108.242	H8	C1	H10	108.108
H9	C1	H10	108.174	H12	C3	H13	106.541
H14	C4	H15	106.653	H16	C5	H17	106.524
H18	C6	H19	108.048	H18	C6	H20	108.048
H19	C6	H20	107.945	H21	C7	H22	108.242
H21	C7	H23	108.065	H22	C7	H23	107.919

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)