CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-274.934439
Energy at 298.15K	-274.951477
Nuclear repulsion energy	317.303622

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3018	43.42
2	A	3119	3010	97.91
3	A	3114	3006	29.81
4	A	3113	3005	85.01
5	A	3111	3004	58.01
6	A	3109	3001	32.89
7	A	3081	2975	35.09
8	A	3064	2958	30.50
9	A	3048	2942	8.92
10	A	3020	2916	55.06
11	A	3016	2911	20.06
12	A	3012	2908	63.13
13	A	3010	2906	52.67
14	A	3010	2905	15.98
15	A	3005	2901	14.78
16	A	2994	2890	16.48
17	A	1556	1502	10.09
18	A	1546	1493	15.81
19	A	1544	1491	3.31
20	A	1541	1488	7.95
21	A	1538	1484	8.03
22	A	1536	1483	2.80
23	A	1530	1477	0.96
24	A	1525	1472	0.97
25	A	1511	1459	0.41
26	A	1457	1407	8.56
27	A	1456	1405	5.46
28	A	1446	1396	10.28
29	A	1427	1377	1.01
30	A	1413	1364	0.59
31	A	1400	1351	1.15
32	A	1383	1335	0.57
33	A	1345	1298	1.16
34	A	1327	1281	0.16
35	A	1317	1271	0.35
36	A	1291	1246	0.57
37	A	1244	1201	0.11
38	A	1207	1165	5.22
39	A	1185	1144	0.20
40	A	1111	1072	4.08
41	A	1082	1044	1.14
42	A	1059	1022	2.14
43	A	1043	1007	0.83
44	A	1013	978	4.31
45	A	996	961	3.95
46	A	948	915	2.70
47	A	903	872	1.13
48	A	885	854	1.70
49	A	832	803	1.34
50	A	787	760	2.82
51	A	765	738	3.24
52	A	506	488	0.33
53	A	429	414	0.21
54	A	374	361	0.13
55	A	318	307	0.04
56	A	299	289	0.00
57	A	237	228	0.02
58	A	226	218	0.01
59	A	194	187	0.01
60	A	149	143	0.02
61	A	85	82	0.01
62	A	72	69	0.00
63	A	43	42	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48015.3 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 46349.2 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/SDD

A	B	C
0.18525	0.03534	0.03180

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.583	0.133	-0.207
H2	-0.614	0.083	-1.319
C3	-0.750	1.627	0.221
C4	-1.749	-0.756	0.343
C5	0.796	-0.444	0.255
C6	-3.139	-0.458	-0.306
C7	2.042	0.294	-0.328
C8	3.373	-0.451	0.006
H9	-0.639	1.722	1.319
H10	0.008	2.269	-0.260
H11	-1.745	2.017	-0.062
H12	-1.813	-0.620	1.443
H13	-1.493	-1.820	0.159
H14	0.848	-1.511	-0.053
H15	0.842	-0.421	1.366
H16	-3.904	-1.163	0.067
H17	-3.483	0.566	-0.077
H18	-3.079	-0.564	-1.406
H19	2.092	1.323	0.076
H20	1.927	0.376	-1.428
H21	4.248	0.091	-0.398
H22	3.500	-0.546	1.100
H23	3.367	-1.469	-0.428

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.1132	1.5630	1.5660	1.5649	2.6246	2.6334	4.0048	2.2038	2.2173	2.2176	2.1909	2.1848	2.1849	2.1938	3.5753	2.9344	2.8555	2.9419	2.8027	4.8350	4.3409	4.2686
H2	1.1132		2.1848	2.1801	2.1775	2.7732	2.8430	4.2350	3.1057	2.5074	2.5686	3.0914	2.5641	2.5059	3.0953	3.7811	3.1631	2.5504	3.2872	2.5607	4.9482	4.8137	4.3649
C3	1.5630	2.1848		2.5867	2.5851	3.2137	3.1429	4.6226	1.1080	1.1043	1.1046	2.7692	3.5260	3.5320	2.8357	4.2135	2.9460	3.5876	2.8624	3.3848	5.2654	4.8538	5.1923
C4	1.5660	2.1801	2.5867		2.5659	1.5622	3.9912	5.1424	2.8853	3.5503	2.8020	1.1105	1.1093	2.7333	2.8062	2.2103	2.2200	2.2055	4.3763	4.2353	6.1017	5.3079	5.2230
C5	1.5649	2.1775	2.5851	2.5659		3.9744	1.5615	2.5890	2.8081	2.8726	3.5512	2.8719	2.6719	1.1111	1.1123	4.7586	4.4088	4.2180	2.1994	2.1878	3.5534	2.8350	2.8506
C6	2.6246	2.7732	3.2137	1.5622	3.9744		5.2353	6.5191	3.6931	4.1640	2.8506	2.2010	2.1862	4.1309	4.3179	1.1057	1.1042	1.1064	5.5388	5.2555	7.4073	6.7866	6.5850
C7	2.6334	2.8430	3.1429	3.9912	1.5615	5.2353		1.5612	3.4559	2.8367	4.1688	4.3396	4.1475	2.1819	2.1956	6.1352	5.5374	5.3039	1.1067	1.1096	2.2158	2.2068	2.2076
C8	4.0048	4.2350	4.6226	5.1424	2.5890	6.5191	1.5612		4.7483	4.3358	5.6820	5.3838	5.0568	2.7391	2.8733	7.3122	6.9312	6.6060	2.1899	2.1980	1.1055	1.1061	1.1060
H9	2.2038	3.1057	1.1080	2.8853	2.8081	3.6931	3.4559	4.7483		1.7930	1.7932	2.6217	3.8229	3.8135	2.6054	4.5332	3.3718	4.3134	3.0276	3.9937	5.4306	4.7247	5.4114
H10	2.2173	2.5074	1.1043	3.5503	2.8726	4.1640	2.8367	4.3358	1.7930		1.7815	3.8160	4.3757	3.8781	3.2527	5.2145	3.8881	4.3439	2.3136	2.9384	4.7690	4.6876	5.0289
H11	2.2176	2.5686	1.1046	2.8020	3.5512	2.8506	4.1688	5.6820	1.7932	1.7815		3.0362	3.8507	4.3776	3.8303	3.8458	2.2639	3.2013	3.9012	4.2478	6.3031	5.9516	6.1979
H12	2.1909	3.0914	2.7692	1.1105	2.8719	2.2010	4.3396	5.3838	2.6217	3.8160	3.0362		1.7863	3.1795	2.6634	2.5621	2.5504	3.1184	4.5708	4.8193	6.3735	5.3242	5.5724
H13	2.1848	2.5641	3.5260	1.1093	2.6719	2.1862	4.1475	5.0568	3.8229	4.3757	3.8507	1.7863		2.3703	2.9774	2.5009	3.1155	2.5580	4.7683	4.3634	6.0757	5.2380	4.9078
H14	2.1849	2.5059	3.5320	2.7333	1.1111	4.1309	2.1819	2.7391	3.8135	3.8781	4.3776	3.1795	2.3703		1.7889	4.7662	4.8028	4.2604	3.0981	2.5729	3.7743	3.0489	2.5475
H15	2.1938	3.0953	2.8357	2.8062	1.1123	4.3179	2.1956	2.8733	2.6054	3.2527	3.8303	2.6634	2.9774	1.7889		4.9767	4.6647	4.8045	2.5041	3.1019	3.8691	2.6739	3.2695
H16	3.5753	3.7811	4.2135	2.2103	4.7586	1.1057	6.1352	7.3122	4.5332	5.2145	3.8458	2.5621	2.5009	4.7662	4.9767		1.7854	1.7910	6.4914	6.2140	8.2609	7.5015	7.2946
H17	2.9344	3.1631	2.9460	2.2200	4.4088	1.1042	5.5374	6.9312	3.3718	3.8881	2.2639	2.5504	3.1155	4.8028	4.6647	1.7854		1.7905	5.6280	5.5797	7.7516	7.1679	7.1543
H18	2.8555	2.5504	3.5876	2.2055	4.2180	1.1064	5.3039	6.6060	4.3134	4.3439	3.2013	3.1184	2.5580	4.2604	4.8045	1.7910	1.7905		5.7010	5.0945	7.4252	7.0407	6.5830
H19	2.9419	3.2872	2.8624	4.3763	2.1994	5.5388	1.1067	2.1899	3.0276	2.3136	3.9012	4.5708	4.7683	3.0981	2.5041	6.4914	5.6280	5.7010		1.7851	2.5278	2.5547	3.1107
H20	2.8027	2.5607	3.3848	4.2353	2.1878	5.2555	1.1096	2.1980	3.9937	2.9384	4.2478	4.8193	4.3634	2.5729	3.1019	6.2140	5.5797	5.0945	1.7851		2.5548	3.1174	2.5454
H21	4.8350	4.9482	5.2654	6.1017	3.5534	7.4073	2.2158	1.1055	5.4306	4.7690	6.3031	6.3735	6.0757	3.7743	3.8691	8.2609	7.7516	7.4252	2.5278	2.5548		1.7915	1.7915
H22	4.3409	4.8137	4.8538	5.3079	2.8350	6.7866	2.2068	1.1061	4.7247	4.6876	5.9516	5.3242	5.2380	3.0489	2.6739	7.5015	7.1679	7.0407	2.5547	3.1174	1.7915		1.7902
H23	4.2686	4.3649	5.1923	5.2230	2.8506	6.5850	2.2076	1.1060	5.4114	5.0289	6.1979	5.5724	4.9078	2.5475	3.2695	7.2946	7.1543	6.5830	3.1107	2.5454	1.7915	1.7902

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.024	C1	C3	H10	111.301
C1	C3	H11	111.309	C1	C4	C6	114.077
C1	C4	H12	108.695	C1	C4	H13	108.296
C1	C5	C7	114.769	C1	C5	H14	108.273
C1	C5	H15	108.878	H2	C1	C3	108.273
H2	C1	C4	107.727	H2	C1	C5	107.596
C3	C1	C4	111.524	C3	C1	C5	111.475
C4	C1	C5	110.075	C4	C6	H16	110.730
C4	C6	H17	111.577	C4	C6	H18	110.312
C5	C7	C8	112.008	C5	C7	H19	109.858
C5	C7	H20	108.810	C6	C4	H12	109.723
C6	C4	H13	108.653	C7	C5	H14	108.274
C7	C5	H15	109.247	C7	C8	H21	111.231
C7	C8	H22	110.492	C7	C8	H23	110.557
C8	C7	H19	109.143	C8	C7	H20	109.604
H9	C3	H10	108.284	H9	C3	H11	108.285
H10	C3	H11	107.519	H12	C4	H13	107.167
H14	C5	H15	107.131	H16	C6	H17	107.786
H16	C6	H18	108.127	H17	C6	H18	108.188
H19	C7	H20	107.303	H21	C8	H22	108.195
H21	C8	H23	108.209	H22	C8	H23	108.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: MP2/SDD

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 (3-methylhexane)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)