CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-275.581943
Energy at 298.15K	-275.599346
HF Energy	-274.427158
Nuclear repulsion energy	319.402260

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	2993	36.31
2	A	3206	2986	42.22
3	A	3202	2983	57.05
4	A	3201	2982	47.00
5	A	3194	2976	72.76
6	A	3189	2971	5.85
7	A	3167	2951	61.18
8	A	3146	2931	4.10
9	A	3133	2918	9.88
10	A	3120	2906	29.51
11	A	3115	2902	31.34
12	A	3113	2900	72.39
13	A	3111	2898	24.12
14	A	3102	2890	25.57
15	A	3095	2884	12.26
16	A	3088	2877	8.93
17	A	1564	1457	12.96
18	A	1563	1456	5.33
19	A	1556	1450	3.59
20	A	1552	1446	2.37
21	A	1552	1446	5.27
22	A	1547	1442	2.66
23	A	1544	1439	0.41
24	A	1542	1437	1.12
25	A	1534	1429	0.22
26	A	1476	1375	5.55
27	A	1471	1370	4.29
28	A	1465	1365	0.50
29	A	1459	1360	7.51
30	A	1432	1334	3.06
31	A	1415	1318	1.59
32	A	1381	1287	0.19
33	A	1365	1272	0.62
34	A	1352	1259	0.43
35	A	1313	1223	0.96
36	A	1292	1204	0.94
37	A	1245	1160	0.09
38	A	1234	1149	1.89
39	A	1206	1124	0.96
40	A	1129	1052	1.15
41	A	1117	1040	0.18
42	A	1082	1008	0.22
43	A	1062	989	0.33
44	A	1002	933	0.14
45	A	990	922	0.37
46	A	955	890	0.78
47	A	943	878	1.28
48	A	932	868	0.64
49	A	853	795	0.36
50	A	810	755	0.11
51	A	749	698	1.47
52	A	490	457	0.18
53	A	447	417	0.01
54	A	419	390	0.06
55	A	313	292	0.03
56	A	306	285	0.01
57	A	260	242	0.00
58	A	247	230	0.00
59	A	229	213	0.01
60	A	144	134	0.01
61	A	126	117	0.01
62	A	86	80	0.01
63	A	57	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49101.3 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 45742.8 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 MP3=FULL/6-31+G**

A	B	C
0.20497	0.03348	0.03041

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.792	-0.943	-0.094
C2	-1.636	0.032	-0.333
C3	-0.326	-0.510	0.264
C4	0.956	0.146	-0.255
C5	2.235	-0.437	0.346
C6	3.511	0.218	-0.179
C7	-1.990	1.418	0.213
H8	-3.726	-0.567	-0.511
H9	-2.591	-1.914	-0.545
H10	-2.945	-1.097	0.976
H11	-1.493	0.123	-1.416
H12	-0.369	-0.401	1.353
H13	-0.266	-1.584	0.064
H14	0.994	0.040	-1.343
H15	0.935	1.219	-0.048
H16	2.193	-0.335	1.433
H17	2.264	-1.510	0.138
H18	4.406	-0.220	0.264
H19	3.591	0.106	-1.260
H20	3.522	1.284	0.043
H21	-2.146	1.372	1.292
H22	-1.207	2.149	0.021
H23	-2.907	1.794	-0.239

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		1.5306	2.5285	3.9062	5.0713	6.4097	2.5118	1.0903	1.0897	1.0913	2.1379	2.8733	2.6105	4.1061	4.3084	5.2490	5.0927	7.2426	6.5723	6.6961	2.7737	3.4762	2.7434
C2	1.5306		1.5383	2.5962	3.9585	5.1535	1.5308	2.1812	2.1783	2.1680	1.0958	2.1532	2.1554	2.8177	2.8461	4.2334	4.2205	6.0768	5.3091	5.3212	2.1667	2.1890	2.1747
C3	2.5285	1.5383		1.5311	2.5638	3.9311	2.5469	3.4875	2.7850	2.7763	2.1409	1.0949	1.0939	2.1513	2.1625	2.7833	2.7794	4.7410	4.2478	4.2515	2.8122	2.8118	3.4963
C4	3.9062	2.5962	1.5311		1.5287	2.5575	3.2428	4.7432	4.1126	4.2752	2.7105	2.1537	2.1418	1.0939	1.0924	2.1475	2.1467	3.5077	2.8201	2.8225	3.6766	2.9611	4.2003
C5	5.0713	3.9585	2.5638	1.5287		1.5273	4.6165	6.0239	5.1253	5.2596	4.1613	2.7919	2.7657	2.1493	2.1421	1.0930	1.0929	2.1830	2.1702	2.1705	4.8335	4.3180	5.6362
C6	6.4097	5.1535	3.9311	2.5575	1.5273		5.6446	7.2876	6.4747	6.6891	5.1561	4.2170	4.1919	2.7792	2.7674	2.1541	2.1543	1.0896	1.0899	1.0898	5.9584	5.1027	6.6099
C7	2.5118	1.5308	2.5469	3.2428	4.6165	5.6446		2.7345	3.4696	2.7961	2.1388	2.6902	3.4646	3.6365	2.9434	4.6972	5.1647	6.6024	5.9191	5.5160	1.0912	1.0884	1.0897
H8	1.0903	2.1812	3.4875	4.7432	6.0239	7.2876	2.7345		1.7619	1.7615	2.5061	3.8437	3.6519	4.8313	5.0128	6.2350	6.0985	8.1762	7.3857	7.5010	3.0832	3.7424	2.5139
H9	1.0897	2.1783	2.7850	4.1126	5.1253	6.4747	3.4696	1.7619		1.7620	2.4731	3.2906	2.4261	4.1608	4.7430	5.4128	4.9196	7.2446	6.5428	6.9242	3.7906	4.3298	3.7345
H10	1.0913	2.1680	2.7763	4.2752	5.2596	6.6891	2.7961	1.7615	1.7620		3.0521	2.6949	2.8714	4.7101	4.6330	5.2145	5.2917	7.4368	7.0112	6.9539	2.6140	3.8039	3.1366
H11	2.1379	1.0958	2.1409	2.7105	4.1613	5.1561	2.1388	2.5061	2.4731	3.0521		3.0336	2.5706	2.4898	2.9940	4.6815	4.3817	6.1431	5.0863	5.3502	3.0521	2.4999	2.4850
H12	2.8733	2.1532	1.0949	2.1537	2.7919	4.2170	2.6902	3.8437	3.2906	2.6949	3.0336		1.7521	3.0526	2.5074	2.5642	3.1038	4.9002	4.7706	4.4374	2.5113	2.9970	3.7148
H13	2.6105	2.1554	1.0939	2.1418	2.7657	4.1919	3.4646	3.6519	2.4261	2.8714	2.5706	1.7521		2.4906	3.0509	3.0795	2.5321	4.8709	4.4135	4.7510	3.7118	3.8499	4.2987
H14	4.1061	2.8177	2.1513	1.0939	2.1493	2.7792	3.6365	4.8313	4.1608	4.7101	2.4898	3.0526	2.4906		1.7515	3.0472	2.4920	3.7802	2.5987	3.1397	4.3100	3.3397	4.4177
H15	4.3084	2.8461	2.1625	1.0924	2.1421	2.7674	2.9434	5.0128	4.7430	4.6330	2.9940	2.5074	3.0509	1.7515		2.4887	3.0410	3.7702	3.1240	2.5892	3.3634	2.3365	3.8898
H16	5.2490	4.2334	2.7833	2.1475	1.0930	2.1541	4.6972	6.2350	5.4128	5.2145	4.6815	2.5642	3.0795	3.0472	2.4887		1.7497	2.5047	3.0657	2.5137	4.6653	4.4420	5.7749
H17	5.0927	4.2205	2.7794	2.1467	1.0929	2.1543	5.1647	6.0985	4.9196	5.2917	4.3817	3.1038	2.5321	2.4920	3.0410	1.7497		2.5035	2.5151	3.0659	5.3928	5.0451	6.1484
H18	7.2426	6.0768	4.7410	3.5077	2.1830	1.0896	6.6024	8.1762	7.2446	7.4368	6.1431	4.9002	4.8709	3.7802	3.7702	2.5047	2.5035		1.7589	1.7589	6.8202	6.0974	7.6021
H19	6.5723	5.3091	4.2478	2.8201	2.1702	1.0899	5.9191	7.3857	6.5428	7.0112	5.0863	4.7706	4.4135	2.5987	3.1240	3.0657	2.5151	1.7589		1.7585	6.4050	5.3700	6.7910
H20	6.6961	5.3212	4.2515	2.8225	2.1705	1.0898	5.5160	7.5010	6.9242	6.9539	5.3502	4.4374	4.7510	3.1397	2.5892	2.5137	3.0659	1.7589	1.7585		5.8043	4.8074	6.4553
H21	2.7737	2.1667	2.8122	3.6766	4.8335	5.9584	1.0912	3.0832	3.7906	2.6140	3.0521	2.5113	3.7118	4.3100	3.3634	4.6653	5.3928	6.8202	6.4050	5.8043		1.7610	1.7614
H22	3.4762	2.1890	2.8118	2.9611	4.3180	5.1027	1.0884	3.7424	4.3298	3.8039	2.4999	2.9970	3.8499	3.3397	2.3365	4.4420	5.0451	6.0974	5.3700	4.8074	1.7610		1.7561
H23	2.7434	2.1747	3.4963	4.2003	5.6362	6.6099	1.0897	2.5139	3.7345	3.1366	2.4850	3.7148	4.2987	4.4177	3.8898	5.7749	6.1484	7.6021	6.7910	6.4553	1.7614	1.7561

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	110.960	C1	C2	C7	110.266
C1	C2	H11	107.832	C2	C1	H8	111.558
C2	C1	H9	111.359	C2	C1	H10	110.441
C2	C3	C4	115.523	C2	C3	H12	108.539
C2	C3	H13	108.768	C2	C7	H21	110.328
C2	C7	H22	112.286	C2	C7	H23	111.056
C3	C2	C7	112.171	C3	C2	H11	107.543
C3	C4	C5	113.837	C3	C4	H14	108.944
C3	C4	H15	109.909	C4	C3	H12	109.074
C4	C3	H13	108.204	C4	C5	C6	113.623
C4	C5	H16	108.858	C4	C5	H17	108.796
C5	C4	H14	108.944	C5	C4	H15	108.472
C5	C6	H18	111.975	C5	C6	H19	110.935
C5	C6	H20	110.954	C6	C5	H16	109.471
C6	C5	H17	109.492	C7	C2	H11	107.885
H8	C1	H9	107.841	H8	C1	H10	107.693
H9	C1	H10	107.785	H12	C3	H13	106.352
H14	C4	H15	106.473	H16	C5	H17	106.341
H18	C6	H19	107.609	H18	C6	H20	107.614
H19	C6	H20	107.558	H21	C7	H22	107.791
H21	C7	H23	107.733	H22	C7	H23	107.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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