CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-275.501761
Energy at 298.15K	-275.519170
Nuclear repulsion energy	319.908743

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3018	31.12
2	A	3209	3014	36.19
3	A	3207	3012	50.19
4	A	3203	3008	35.48
5	A	3196	3002	63.40
6	A	3192	2998	5.12
7	A	3169	2976	55.99
8	A	3149	2957	3.75
9	A	3132	2942	12.40
10	A	3112	2923	33.92
11	A	3107	2918	59.87
12	A	3105	2916	26.80
13	A	3102	2913	31.42
14	A	3094	2906	26.75
15	A	3089	2901	8.90
16	A	3077	2890	12.35
17	A	1556	1461	18.20
18	A	1553	1459	3.03
19	A	1548	1454	4.02
20	A	1546	1452	7.32
21	A	1542	1449	1.32
22	A	1538	1445	3.26
23	A	1533	1440	0.48
24	A	1532	1439	0.52
25	A	1521	1428	0.23
26	A	1460	1371	5.67
27	A	1456	1367	5.45
28	A	1443	1355	8.03
29	A	1440	1352	0.77
30	A	1413	1327	3.28
31	A	1400	1315	1.62
32	A	1366	1283	0.26
33	A	1356	1274	0.70
34	A	1343	1261	0.41
35	A	1301	1222	0.44
36	A	1283	1205	0.98
37	A	1237	1162	0.09
38	A	1227	1152	1.85
39	A	1201	1128	1.08
40	A	1124	1056	1.58
41	A	1115	1048	0.21
42	A	1079	1014	0.30
43	A	1057	993	0.43
44	A	999	938	0.18
45	A	987	927	0.52
46	A	950	892	1.03
47	A	939	882	1.81
48	A	929	872	0.66
49	A	852	800	0.44
50	A	808	759	0.17
51	A	749	704	1.78
52	A	488	459	0.22
53	A	447	420	0.02
54	A	418	392	0.07
55	A	313	294	0.03
56	A	305	287	0.02
57	A	265	249	0.00
58	A	251	236	0.00
59	A	233	219	0.01
60	A	147	138	0.01
61	A	126	118	0.01
62	A	87	81	0.01
63	A	59	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48938.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 45963.3 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/6-31+G**

A	B	C
0.20571	0.03363	0.03055

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.812	-0.886	-0.030
C2	-1.633	0.029	-0.350
C3	-0.332	-0.576	0.179
C4	0.933	0.194	-0.183
C5	2.209	-0.528	0.239
C6	3.471	0.251	-0.112
C7	-1.883	1.429	0.203
H8	-3.742	-0.488	-0.437
H9	-2.661	-1.884	-0.442
H10	-2.934	-0.982	1.051
H11	-1.546	0.102	-1.440
H12	-0.403	-0.664	1.269
H13	-0.242	-1.597	-0.208
H14	0.956	0.360	-1.265
H15	0.919	1.181	0.284
H16	2.176	-0.708	1.316
H17	2.238	-1.510	-0.240
H18	4.369	-0.284	0.196
H19	3.534	0.421	-1.187
H20	3.475	1.224	0.380
H21	-1.916	1.403	1.294
H22	-1.106	2.132	-0.094
H23	-2.837	1.819	-0.151

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		1.5261	2.5082	3.9012	5.0410	6.3859	2.5051	1.0902	1.0901	1.0916	2.1375	2.7462	2.6729	4.1569	4.2767	5.1699	5.0934	7.2100	6.5818	6.6440	2.7920	3.4668	2.7075
C2	1.5261		1.5295	2.5773	3.9265	5.1147	1.5261	2.1731	2.1729	2.1626	1.0960	2.1485	2.1443	2.7664	2.8709	4.2227	4.1675	6.0350	5.2490	5.2963	2.1618	2.1830	2.1667
C3	2.5082	1.5295		1.5250	2.5419	3.9029	2.5351	3.4665	2.7419	2.7739	2.1344	1.0961	1.0946	2.1500	2.1597	2.7570	2.7665	4.7101	4.2196	4.2155	2.7694	2.8298	3.4818
C4	3.9012	2.5773	1.5250		1.5250	2.5394	3.0991	4.7318	4.1595	4.2263	2.7811	2.1521	2.1418	1.0950	1.0925	2.1463	2.1469	3.4893	2.7967	2.7991	3.4296	2.8148	4.1060
C5	5.0410	3.9265	2.5419	1.5250		1.5241	4.5355	5.9893	5.1005	5.2262	4.1608	2.8111	2.7104	2.1490	2.1420	1.0930	1.0928	2.1743	2.1652	2.1656	4.6748	4.2631	5.5787
C6	6.3859	5.1147	3.9029	2.5394	1.5241		5.4910	7.2583	6.5012	6.6254	5.1918	4.2135	4.1482	2.7687	2.7456	2.1532	2.1532	1.0893	1.0900	1.0900	5.6853	4.9489	6.5004
C7	2.5051	1.5261	2.5351	3.0991	4.5355	5.4910		2.7461	3.4631	2.7636	2.1389	2.7759	3.4662	3.3705	2.8133	4.7203	5.0809	6.4820	5.6822	5.3642	1.0922	1.0886	1.0902
H8	1.0902	2.1731	3.4665	4.7318	5.9893	7.2583	2.7461		1.7655	1.7636	2.4858	3.7539	3.6789	4.8457	5.0028	6.1764	6.0704	8.1383	7.3709	7.4618	3.1478	3.7319	2.4946
H9	1.0901	2.1729	2.7419	4.1595	5.1005	6.5012	3.4631	1.7655		1.7645	2.4866	3.0844	2.4473	4.3353	4.7679	5.2790	4.9176	7.2377	6.6514	6.9263	3.7908	4.3196	3.7182
H10	1.0916	2.1626	2.7739	4.2263	5.2262	6.6254	2.7636	1.7636	1.7645		3.0508	2.5602	3.0343	4.7222	4.4844	5.1243	5.3568	7.3858	6.9862	6.8107	2.6050	3.7878	3.0498
H11	2.1375	1.0960	2.1344	2.7811	4.1608	5.1918	2.1389	2.4858	2.4866	3.0508		3.0388	2.4709	2.5214	3.1954	4.7018	4.2847	6.1489	5.0959	5.4566	3.0509	2.4748	2.5057
H12	2.7462	2.1485	1.0961	2.1521	2.8111	4.2135	2.7759	3.7539	3.0844	2.5602	3.0388		1.7541	3.0528	2.4741	2.5800	3.1576	4.9059	4.7653	4.4033	2.5612	3.1887	3.7559
H13	2.6729	2.1443	1.0946	2.1418	2.7104	4.1482	3.4662	3.6789	2.4473	3.0343	2.4709	1.7541		2.5262	3.0503	2.9927	2.4819	4.8109	4.3915	4.7021	3.7489	3.8288	4.2902
H14	4.1569	2.7664	2.1500	1.0950	2.1490	2.7687	3.3705	4.8457	4.3353	4.7222	2.5214	3.0528	2.5262		1.7542	3.0484	2.4880	3.7676	2.5794	3.1296	3.9861	2.9609	4.2146
H15	4.2767	2.8709	2.1597	1.0925	2.1420	2.7456	2.8133	5.0028	4.7679	4.4844	3.1954	2.4741	3.0503	1.7542		2.4936	3.0429	3.7496	3.0955	2.5583	3.0170	2.2685	3.8342
H16	5.1699	4.2227	2.7570	2.1463	1.0930	2.1532	4.7203	6.1764	5.2790	5.1243	4.7018	2.5800	2.9927	3.0484	2.4936		1.7514	2.4987	3.0632	2.5090	4.6044	4.5640	5.8029
H17	5.0934	4.1675	2.7665	2.1469	1.0928	2.1532	5.0809	6.0704	4.9176	5.3568	4.2847	3.1576	2.4819	2.4880	3.0429	1.7514		2.4966	2.5106	3.0633	5.3004	4.9467	6.0705
H18	7.2100	6.0350	4.7101	3.4893	2.1743	1.0893	6.4820	8.1383	7.2377	7.3858	6.1489	4.9059	4.8109	3.7676	3.7496	2.4987	2.4966		1.7623	1.7622	6.5990	5.9914	7.5146
H19	6.5818	5.2490	4.2196	2.7967	2.1652	1.0900	5.6822	7.3709	6.6514	6.9862	5.0959	4.7653	4.3915	2.5794	3.0955	3.0632	2.5106	1.7623		1.7612	6.0678	5.0648	6.6044
H20	6.6440	5.2963	4.2155	2.7991	2.1656	1.0900	5.3642	7.4618	6.9263	6.8107	5.4566	4.4033	4.7021	3.1296	2.5583	2.5090	3.0633	1.7622	1.7612		5.4703	4.6942	6.3620
H21	2.7920	2.1618	2.7694	3.4296	4.6748	5.6853	1.0922	3.1478	3.7908	2.6050	3.0509	2.5612	3.7489	3.9861	3.0170	4.6044	5.3004	6.5990	6.0678	5.4703		1.7647	1.7640
H22	3.4668	2.1830	2.8298	2.8148	4.2631	4.9489	1.0886	3.7319	4.3196	3.7878	2.4748	3.1887	3.8288	2.9609	2.2685	4.5640	4.9467	5.9914	5.0648	4.6942	1.7647		1.7597
H23	2.7075	2.1667	3.4818	4.1060	5.5787	6.5004	1.0902	2.4946	3.7182	3.0498	2.5057	3.7559	4.2902	4.2146	3.8342	5.8029	6.0705	7.5146	6.6044	6.3620	1.7640	1.7597

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	110.340	C1	C2	C7	110.319
C1	C2	H11	108.091	C2	C1	H8	111.225
C2	C1	H9	111.214	C2	C1	H10	110.302
C2	C3	C4	115.076	C2	C3	H12	108.700
C2	C3	H13	108.459	C2	C7	H21	110.209
C2	C7	H22	112.130	C2	C7	H23	110.719
C3	C2	C7	112.124	C3	C2	H11	107.623
C3	C4	C5	112.900	C3	C4	H14	109.186
C3	C4	H15	110.100	C4	C3	H12	109.286
C4	C3	H13	108.574	C4	C5	C6	112.783
C4	C5	H16	109.021	C4	C5	H17	109.075
C5	C4	H14	109.113	C5	C4	H15	108.713
C5	C6	H18	111.529	C5	C6	H19	110.752
C5	C6	H20	110.783	C6	C5	H16	109.628
C6	C5	H17	109.630	C7	C2	H11	108.198
H8	C1	H9	108.145	H8	C1	H10	107.870
H9	C1	H10	107.955	H12	C3	H13	106.396
H14	C4	H15	106.631	H16	C5	H17	106.505
H18	C6	H19	107.926	H18	C6	H20	107.920
H19	C6	H20	107.784	H21	C7	H22	108.040
H21	C7	H23	107.857	H22	C7	H23	107.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=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: MP2=FULL/6-31+G**

States and conformations

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