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	-274.936692
Energy at 298.15K	-274.954087
HF Energy	-274.285643
Nuclear repulsion energy	315.604876

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	3144	3008	37.73
2	A	3138	3002	42.63
3	A	3136	3001	67.31
4	A	3133	2997	45.01
5	A	3129	2994	67.48
6	A	3123	2988	3.88
7	A	3097	2963	63.99
8	A	3074	2941	3.13
9	A	3058	2926	11.43
10	A	3052	2920	28.54
11	A	3047	2915	23.19
12	A	3043	2912	42.10
13	A	3042	2910	45.04
14	A	3029	2898	18.58
15	A	3019	2888	19.89
16	A	3013	2883	7.89
17	A	1584	1516	9.23
18	A	1581	1513	6.79
19	A	1576	1508	3.12
20	A	1573	1505	6.01
21	A	1572	1504	1.78
22	A	1568	1500	2.74
23	A	1565	1497	0.75
24	A	1563	1496	0.30
25	A	1553	1486	0.19
26	A	1487	1423	4.25
27	A	1484	1420	3.09
28	A	1469	1405	6.07
29	A	1437	1375	1.26
30	A	1429	1367	4.34
31	A	1419	1357	3.40
32	A	1395	1335	0.36
33	A	1372	1313	0.40
34	A	1364	1305	0.51
35	A	1335	1278	0.33
36	A	1310	1254	0.70
37	A	1267	1212	0.15
38	A	1239	1185	3.91
39	A	1202	1150	1.06
40	A	1126	1077	4.32
41	A	1101	1054	0.07
42	A	1082	1035	0.58
43	A	1054	1009	0.84
44	A	1004	961	0.01
45	A	983	941	0.02
46	A	965	924	1.37
47	A	952	911	1.96
48	A	926	886	1.76
49	A	843	806	0.79
50	A	815	780	0.13
51	A	753	721	2.97
52	A	492	470	0.29
53	A	446	427	0.07
54	A	420	402	0.05
55	A	311	298	0.01
56	A	306	293	0.03
57	A	254	244	0.00
58	A	246	235	0.00
59	A	229	219	0.02
60	A	145	138	0.00
61	A	130	124	0.02
62	A	83	79	0.01
63	A	58	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48671.8 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 46569.2 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
0.20021	0.03261	0.02965

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	-2.851	-0.907	-0.042
C2	-1.657	0.030	-0.348
C3	-0.335	-0.578	0.193
C4	0.948	0.192	-0.197
C5	2.243	-0.522	0.259
C6	3.526	0.249	-0.125
C7	-1.922	1.450	0.210
H8	-3.785	-0.504	-0.460
H9	-2.685	-1.907	-0.469
H10	-2.981	-1.015	1.046
H11	-1.559	0.108	-1.447
H12	-0.401	-0.646	1.295
H13	-0.250	-1.614	-0.181
H14	0.974	0.321	-1.294
H15	0.929	1.205	0.239
H16	2.209	-0.662	1.353
H17	2.271	-1.531	-0.185
H18	4.428	-0.282	0.210
H19	3.591	0.376	-1.216
H20	3.530	1.249	0.333
H21	-1.980	1.420	1.310
H22	-1.129	2.155	-0.074
H23	-2.877	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		1.5485	2.5478	3.9579	5.1172	6.4811	2.5452	1.1000	1.0999	1.1012	2.1619	2.8024	2.6991	4.2072	4.3388	5.2541	5.1619	7.3093	6.6719	6.7454	2.8282	3.5123	2.7520
C2	1.5485		1.5523	2.6144	3.9852	5.1919	1.5483	2.1971	2.1966	2.1892	1.1058	2.1754	2.1705	2.8102	2.9002	4.2797	4.2300	6.1177	5.3296	5.3712	2.1876	2.2059	2.1914
C3	2.5478	1.5523		1.5470	2.5797	3.9616	2.5752	3.5118	2.7799	2.8144	2.1582	1.1056	1.1047	2.1754	2.1861	2.7972	2.8009	4.7719	4.2787	4.2776	2.8188	2.8583	3.5284
C4	3.9579	2.6144	1.5470		1.5476	2.5791	3.1603	4.7913	4.2053	4.2949	2.8026	2.1793	2.1675	1.1047	1.1024	2.1726	2.1728	3.5349	2.8378	2.8394	3.5148	2.8604	4.1656
C5	5.1172	3.9852	2.5797	1.5476		1.5457	4.6089	6.0707	5.1708	5.3063	4.2144	2.8427	2.7567	2.1757	2.1700	1.1029	1.1029	2.1981	2.1907	2.1910	4.7658	4.3185	5.6557
C6	6.4811	5.1919	3.9616	2.5791	1.5457		5.5889	7.3571	6.5839	6.7317	5.2553	4.2711	4.2107	2.8078	2.7906	2.1793	2.1793	1.0992	1.0999	1.0999	5.8091	5.0301	6.5977
C7	2.5452	1.5483	2.5752	3.1603	4.6089	5.5889		2.7809	3.5085	2.8101	2.1629	2.8073	3.5124	3.4531	2.8622	4.7783	5.1603	6.5818	5.7946	5.4572	1.1016	1.0984	1.1001
H8	1.1000	2.1971	3.5118	4.7913	6.0707	7.3571	2.7809		1.7826	1.7821	2.5110	3.8140	3.7160	4.9010	5.0626	6.2640	6.1488	8.2426	7.4660	7.5635	3.1764	3.7773	2.5320
H9	1.0999	2.1966	2.7799	4.2053	5.1708	6.5839	3.5085	1.7826		1.7828	2.5071	3.1492	2.4702	4.3625	4.8216	5.3689	4.9790	7.3276	6.7199	7.0167	3.8379	4.3672	3.7655
H10	1.1012	2.1892	2.8144	4.2949	5.3063	6.7317	2.8101	1.7821	1.7828		3.0826	2.6180	3.0540	4.7857	4.5685	5.2114	5.4196	7.4918	7.0882	6.9306	2.6463	3.8383	3.1078
H11	2.1619	1.1058	2.1582	2.8026	4.2144	5.2553	2.1629	2.5110	2.5071	3.0826		3.0700	2.5063	2.5459	3.1993	4.7567	4.3528	6.2234	5.1612	5.5103	3.0820	2.5017	2.5242
H12	2.8024	2.1754	1.1056	2.1793	2.8427	4.2711	2.8073	3.8140	3.1492	2.6180	3.0700		1.7715	3.0865	2.5117	2.6112	3.1808	4.9627	4.8253	4.4690	2.6001	3.2008	3.8034
H13	2.6991	2.1705	1.1047	2.1675	2.7567	4.2107	3.5124	3.7160	2.4702	3.0540	2.5063	1.7715		2.5452	3.0839	3.0502	2.5222	4.8787	4.4473	4.7695	3.7977	3.8713	4.3412
H14	4.2072	2.8102	2.1754	1.1047	2.1757	2.8078	3.4531	4.9010	4.3625	4.7857	2.5459	3.0865	2.5452		1.7702	3.0815	2.5185	3.8149	2.6185	3.1690	4.0881	3.0454	4.2895
H15	4.3388	2.9002	2.1861	1.1024	2.1700	2.7906	2.8622	5.0626	4.8216	4.5685	3.1993	2.5117	3.0839	1.7702		2.5222	3.0767	3.8013	3.1442	2.6027	3.1076	2.2886	3.8806
H16	5.2541	4.2797	2.7972	2.1726	1.1029	2.1793	4.7783	6.2640	5.3689	5.2114	4.7567	2.6112	3.0502	3.0815	2.5222		1.7677	2.5243	3.0959	2.5372	4.6782	4.5947	5.8700
H17	5.1619	4.2300	2.8009	2.1728	1.1029	2.1793	5.1603	6.1488	4.9790	5.4196	4.3528	3.1808	2.5222	2.5185	3.0767	1.7677		2.5230	2.5381	3.0960	5.3870	5.0161	6.1547
H18	7.3093	6.1177	4.7719	3.5349	2.1981	1.0992	6.5818	8.2426	7.3276	7.4918	6.2234	4.9627	4.8787	3.8149	3.8013	2.5243	2.5230		1.7797	1.7797	6.7206	6.0743	7.6163
H19	6.6719	5.3296	4.2787	2.8378	2.1907	1.0999	5.7946	7.4660	6.7199	7.0882	5.1612	4.8253	4.4473	2.6185	3.1442	3.0959	2.5381	1.7797		1.7792	6.2049	5.1714	6.7129
H20	6.7454	5.3712	4.2776	2.8394	2.1910	1.0999	5.4572	7.5635	7.0167	6.9306	5.5103	4.4690	4.7695	3.1690	2.6027	2.5372	3.0960	1.7797	1.7792		5.5985	4.7636	6.4535
H21	2.8282	2.1876	2.8188	3.5148	4.7658	5.8091	1.1016	3.1764	3.8379	2.6463	3.0820	2.6001	3.7977	4.0881	3.1076	4.6782	5.3870	6.7206	6.2049	5.5985		1.7826	1.7820
H22	3.5123	2.2059	2.8583	2.8604	4.3185	5.0301	1.0984	3.7773	4.3672	3.8383	2.5017	3.2008	3.8713	3.0454	2.2886	4.5947	5.0161	6.0743	5.1714	4.7636	1.7826		1.7777
H23	2.7520	2.1914	3.5284	4.1656	5.6557	6.5977	1.1001	2.5320	3.7655	3.1078	2.5242	3.8034	4.3412	4.2895	3.8806	5.8700	6.1547	7.6163	6.7129	6.4535	1.7820	1.7777

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	110.500	C1	C2	C7	110.549
C1	C2	H11	107.915	C2	C1	H8	110.972
C2	C1	H9	110.939	C2	C1	H10	110.284
C2	C3	C4	115.029	C2	C3	H12	108.697
C2	C3	H13	108.376	C2	C7	H21	110.147
C2	C7	H22	111.791	C2	C7	H23	110.539
C3	C2	C7	112.308	C3	C2	H11	107.381
C3	C4	C5	112.941	C3	C4	H14	109.109
C3	C4	H15	110.070	C4	C3	H12	109.359
C4	C3	H13	108.503	C4	C5	C6	112.979
C4	C5	H16	108.953	C4	C5	H17	108.972
C5	C4	H14	109.089	C5	C4	H15	108.779
C5	C6	H18	111.303	C5	C6	H19	110.668
C5	C6	H20	110.690	C6	C5	H16	109.600
C6	C5	H17	109.602	C7	C2	H11	108.005
H8	C1	H9	108.247	H8	C1	H10	108.115
H9	C1	H10	108.181	H12	C3	H13	106.543
H14	C4	H15	106.655	H16	C5	H17	106.526
H18	C6	H19	108.053	H18	C6	H20	108.053
H19	C6	H20	107.951	H21	C7	H22	108.248
H21	C7	H23	108.072	H22	C7	H23	107.926

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)