CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-275.664209
Energy at 298.15K	-275.681697
Nuclear repulsion energy	320.873054

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3015	20.69
2	A	3206	3014	31.21
3	A	3205	3013	23.28
4	A	3197	3005	26.41
5	A	3196	3004	37.45
6	A	3192	3000	2.65
7	A	3169	2979	38.12
8	A	3149	2960	2.61
9	A	3133	2944	9.10
10	A	3112	2925	29.39
11	A	3108	2921	34.14
12	A	3105	2918	13.74
13	A	3101	2915	21.02
14	A	3096	2910	15.18
15	A	3093	2907	2.14
16	A	3080	2895	8.88
17	A	1555	1461	13.10
18	A	1551	1458	2.82
19	A	1547	1454	3.50
20	A	1545	1452	6.06
21	A	1539	1446	2.19
22	A	1536	1444	0.87
23	A	1531	1439	0.48
24	A	1524	1433	0.30
25	A	1514	1423	0.17
26	A	1445	1358	5.29
27	A	1440	1353	3.55
28	A	1430	1344	7.87
29	A	1426	1340	0.58
30	A	1405	1321	3.99
31	A	1394	1310	0.99
32	A	1366	1283	0.47
33	A	1357	1276	0.05
34	A	1344	1264	0.44
35	A	1291	1214	0.55
36	A	1276	1200	1.79
37	A	1226	1153	2.33
38	A	1224	1150	0.03
39	A	1199	1127	1.29
40	A	1124	1056	2.10
41	A	1120	1053	0.06
42	A	1084	1019	0.54
43	A	1060	996	0.85
44	A	999	939	0.51
45	A	989	930	1.31
46	A	945	888	1.75
47	A	936	880	3.67
48	A	928	872	0.24
49	A	859	807	0.81
50	A	804	755	0.29
51	A	750	705	3.53
52	A	484	455	0.30
53	A	444	417	0.10
54	A	416	391	0.06
55	A	315	296	0.00
56	A	306	287	0.04
57	A	276	259	0.00
58	A	261	246	0.00
59	A	251	236	0.01
60	A	153	144	0.01
61	A	129	121	0.02
62	A	89	84	0.01
63	A	63	59	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48898.7 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 45959.8 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(2df,p)

A	B	C
0.20662	0.03392	0.03085

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.799	-0.881	-0.033
C2	-1.624	0.031	-0.357
C3	-0.331	-0.574	0.178
C4	0.930	0.187	-0.201
C5	2.196	-0.520	0.258
C6	3.455	0.247	-0.116
C7	-1.873	1.421	0.212
H8	-3.732	-0.483	-0.433
H9	-2.654	-1.879	-0.446
H10	-2.915	-0.980	1.048
H11	-1.536	0.110	-1.445
H12	-0.400	-0.646	1.268
H13	-0.244	-1.599	-0.193
H14	0.962	0.318	-1.287
H15	0.909	1.190	0.231
H16	2.156	-0.659	1.341
H17	2.228	-1.520	-0.180
H18	4.355	-0.269	0.217
H19	3.525	0.374	-1.196
H20	3.454	1.239	0.334
H21	-1.917	1.381	1.301
H22	-1.091	2.126	-0.067
H23	-2.821	1.823	-0.144

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		1.5220	2.4955	3.8823	5.0167	6.3558	2.4928	1.0902	1.0901	1.0911	2.1382	2.7389	2.6588	4.1419	4.2552	5.1471	5.0699	7.1843	6.5517	6.6125	2.7698	3.4576	2.7065
C2	1.5220		1.5241	2.5634	3.9086	5.0899	1.5219	2.1711	2.1716	2.1588	1.0946	2.1439	2.1423	2.7634	2.8471	4.2013	4.1567	6.0140	5.2287	5.2652	2.1579	2.1805	2.1658
C3	2.4955	1.5241		1.5207	2.5295	3.8858	2.5209	3.4562	2.7359	2.7563	2.1332	1.0949	1.0941	2.1476	2.1567	2.7476	2.7523	4.6963	4.2024	4.1998	2.7559	2.8147	3.4712
C4	3.8823	2.5634	1.5207		1.5213	2.5278	3.0896	4.7155	4.1436	4.2075	2.7625	2.1494	2.1377	1.0941	1.0919	2.1440	2.1450	3.4806	2.7862	2.7864	3.4326	2.8034	4.0927
C5	5.0167	3.9086	2.5295	1.5213		1.5210	4.5083	5.9685	5.0857	5.1924	4.1501	2.7888	2.7064	2.1471	2.1401	1.0924	1.0923	2.1735	2.1636	2.1636	4.6493	4.2321	5.5523
C6	6.3558	5.0899	3.8858	2.5278	1.5210		5.4658	7.2314	6.4767	6.5911	5.1666	4.1927	4.1354	2.7551	2.7374	2.1519	2.1522	1.0893	1.0898	1.0898	5.6704	4.9196	6.4716
C7	2.4928	1.5219	2.5209	3.0896	4.5083	5.4658		2.7383	3.4540	2.7474	2.1390	2.7487	3.4550	3.3910	2.7915	4.6727	5.0616	6.4528	5.6759	5.3310	1.0915	1.0887	1.0901
H8	1.0902	2.1711	3.4562	4.7155	5.9685	7.2314	2.7383		1.7637	1.7623	2.4902	3.7444	3.6698	4.8381	4.9780	6.1523	6.0550	8.1158	7.3476	7.4291	3.1270	3.7302	2.4968
H9	1.0901	2.1716	2.7359	4.1436	5.0857	6.4767	3.4540	1.7637		1.7627	2.4908	3.0881	2.4387	4.3135	4.7506	5.2742	4.9023	7.2215	6.6196	6.9016	3.7710	4.3151	3.7184
H10	1.0911	2.1588	2.7563	4.2075	5.1924	6.5911	2.7474	1.7623	1.7627		3.0502	2.5466	3.0095	4.7080	4.4719	5.0901	5.3153	7.3516	6.9532	6.7819	2.5754	3.7699	3.0476
H11	2.1382	1.0946	2.1332	2.7625	4.1501	5.1666	2.1390	2.4902	2.4908	3.0502		3.0365	2.4813	2.5115	3.1546	4.6885	4.2924	6.1322	5.0738	5.4161	3.0499	2.4814	2.5060
H12	2.7389	2.1439	1.0949	2.1494	2.7888	4.1927	2.7487	3.7444	3.0881	2.5466	3.0365		1.7518	3.0513	2.4816	2.5577	3.1255	4.8843	4.7458	4.3906	2.5312	3.1528	3.7354
H13	2.6588	2.1423	1.0941	2.1377	2.7064	4.1354	3.4550	3.6698	2.4387	3.0095	2.4813	1.7518		2.5151	3.0478	3.0001	2.4738	4.8052	4.3716	4.6915	3.7297	3.8220	4.2847
H14	4.1419	2.7634	2.1476	1.0941	2.1471	2.7551	3.3910	4.8381	4.3135	4.7080	2.5115	3.0513	2.5151		1.7513	3.0467	2.4909	3.7571	2.5652	3.1120	4.0145	2.9953	4.2293
H15	4.2552	2.8471	2.1567	1.0919	2.1401	2.7374	2.7915	4.9780	4.7506	4.4719	3.1546	2.4816	3.0478	1.7513		2.4908	3.0417	3.7418	3.0898	2.5472	3.0277	2.2284	3.8024
H16	5.1471	4.2013	2.7476	2.1440	1.0924	2.1519	4.6727	6.1523	5.2742	5.0901	4.6885	2.5577	3.0001	3.0467	2.4908		1.7490	2.4994	3.0623	2.5096	4.5552	4.5035	5.7571
H17	5.0699	4.1567	2.7523	2.1450	1.0923	2.1522	5.0616	6.0550	4.9023	5.3153	4.2924	3.1255	2.4738	2.4909	3.0417	1.7490		2.4990	2.5109	3.0626	5.2714	4.9317	6.0562
H18	7.1843	6.0140	4.6963	3.4806	2.1735	1.0893	6.4528	8.1158	7.2215	7.3516	6.1322	4.8843	4.8052	3.7571	3.7418	2.4994	2.4990		1.7608	1.7608	6.5748	5.9560	7.4837
H19	6.5517	5.2287	4.2024	2.7862	2.1636	1.0898	5.6759	7.3476	6.6196	6.9532	5.0738	4.7458	4.3716	2.5652	3.0898	3.0623	2.5109	1.7608		1.7595	6.0717	5.0649	6.5943
H20	6.6125	5.2652	4.1998	2.7864	2.1636	1.0898	5.3310	7.4291	6.9016	6.7819	5.4161	4.3906	4.6915	3.1120	2.5472	2.5096	3.0626	1.7608	1.7595		5.4586	4.6479	6.3203
H21	2.7698	2.1579	2.7559	3.4326	4.6493	5.6704	1.0915	3.1270	3.7710	2.5754	3.0499	2.5312	3.7297	4.0145	3.0277	4.5552	5.2714	6.5748	6.0717	5.4586		1.7633	1.7620
H22	3.4576	2.1805	2.8147	2.8034	4.2321	4.9196	1.0887	3.7302	4.3151	3.7699	2.4814	3.1528	3.8220	2.9953	2.2284	4.5035	4.9317	5.9560	5.0649	4.6479	1.7633		1.7579
H23	2.7065	2.1658	3.4712	4.0927	5.5523	6.4716	1.0901	2.4968	3.7184	3.0476	2.5060	3.7354	4.2847	4.2293	3.8024	5.7571	6.0562	7.4837	6.5943	6.3203	1.7620	1.7579

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	110.024	C1	C2	C7	109.964
C1	C2	H11	108.505	C2	C1	H8	111.360
C2	C1	H9	111.405	C2	C1	H10	110.326
C2	C3	C4	114.686	C2	C3	H12	108.788
C2	C3	H13	108.704	C2	C7	H21	110.234
C2	C7	H22	112.225	C2	C7	H23	110.943
C3	C2	C7	111.710	C3	C2	H11	107.974
C3	C4	C5	112.507	C3	C4	H14	109.349
C3	C4	H15	110.198	C4	C3	H12	109.446
C4	C3	H13	108.578	C4	C5	C6	112.376
C4	C5	H16	109.129	C4	C5	H17	109.212
C5	C4	H14	109.268	C5	C4	H15	108.851
C5	C6	H18	111.681	C5	C6	H19	110.849
C5	C6	H20	110.856	C6	C5	H16	109.766
C6	C5	H17	109.801	C7	C2	H11	108.576
H8	C1	H9	107.984	H8	C1	H10	107.785
H9	C1	H10	107.831	H12	C3	H13	106.308
H14	C4	H15	106.483	H16	C5	H17	106.375
H18	C6	H19	107.815	H18	C6	H20	107.812
H19	C6	H20	107.662	H21	C7	H22	107.960
H21	C7	H23	107.736	H22	C7	H23	107.574

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(2df,p)

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(2df,p)

States and conformations

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