CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-275.745247
Energy at 298.15K	-275.762451
HF Energy	-274.501590
Nuclear repulsion energy	324.352943

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3019	20.12
2	A	3166	3013	47.03
3	A	3161	3008	22.23
4	A	3157	3004	39.39
5	A	3156	3003	19.15
6	A	3152	2999	31.22
7	A	3126	2974	19.83
8	A	3106	2955	23.65
9	A	3089	2939	10.40
10	A	3074	2925	26.98
11	A	3072	2923	46.58
12	A	3070	2921	13.59
13	A	3066	2917	18.89
14	A	3057	2908	34.52
15	A	3042	2894	12.83
16	A	3037	2889	5.26
17	A	1529	1454	5.21
18	A	1520	1446	10.27
19	A	1518	1444	5.08
20	A	1514	1441	5.16
21	A	1510	1437	10.07
22	A	1508	1435	2.11
23	A	1503	1430	0.51
24	A	1493	1421	0.24
25	A	1481	1409	0.28
26	A	1416	1347	3.83
27	A	1415	1346	4.09
28	A	1411	1342	6.49
29	A	1393	1325	0.68
30	A	1381	1314	1.20
31	A	1377	1310	0.28
32	A	1334	1270	0.74
33	A	1332	1267	0.17
34	A	1306	1242	0.70
35	A	1288	1226	0.08
36	A	1260	1199	1.37
37	A	1204	1146	0.01
38	A	1189	1131	0.04
39	A	1183	1126	3.93
40	A	1112	1058	0.97
41	A	1079	1027	0.92
42	A	1067	1015	0.12
43	A	1046	995	0.65
44	A	1006	957	4.13
45	A	972	925	2.48
46	A	952	906	1.66
47	A	901	857	1.03
48	A	870	828	0.48
49	A	833	792	0.10
50	A	780	742	2.88
51	A	746	710	1.26
52	A	500	476	0.17
53	A	430	409	0.10
54	A	378	360	0.13
55	A	324	309	0.03
56	A	303	288	0.00
57	A	265	252	0.00
58	A	245	233	0.01
59	A	211	201	0.03
60	A	149	142	0.01
61	A	101	96	0.01
62	A	78	74	0.00
63	A	54	52	0.02

Unscaled Zero Point Vibrational Energy (zpe) 48083.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 45751.3 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/Def2TZVPP

A	B	C
0.19765	0.03690	0.03325

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.145	-0.178
H2	-0.576	0.082	-1.274
C3	-0.780	1.603	0.217
C4	-1.707	-0.737	0.344
C5	0.791	-0.367	0.311
C6	-3.057	-0.487	-0.318
C7	1.996	0.180	-0.446
C8	3.316	-0.398	0.049
H9	-0.794	1.699	1.305
H10	0.014	2.245	-0.165
H11	-1.721	1.995	-0.166
H12	-1.794	-0.585	1.425
H13	-1.428	-1.785	0.201
H14	0.807	-1.459	0.238
H15	0.897	-0.124	1.374
H16	-3.810	-1.194	0.030
H17	-3.434	0.513	-0.110
H18	-2.981	-0.592	-1.401
H19	2.027	1.268	-0.359
H20	1.874	-0.043	-1.510
H21	4.170	0.011	-0.492
H22	3.462	-0.183	1.108
H23	3.335	-1.482	-0.073

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		1.0977	1.5255	1.5316	1.5325	2.5713	2.5789	3.9284	2.1595	2.1790	2.1799	2.1463	2.1464	2.1537	2.1513	3.5132	2.8907	2.8036	2.8335	2.7882	4.7502	4.2429	4.2302
H2	1.0977		2.1396	2.1369	2.1399	2.7189	2.7037	4.1380	3.0514	2.5010	2.4899	3.0355	2.5268	2.5637	3.0368	3.7130	3.1169	2.5009	3.0028	2.4641	4.8097	4.6950	4.3797
C3	1.5255	2.1396		2.5201	2.5214	3.1367	3.1893	4.5614	1.0923	1.0893	1.0894	2.6981	3.4496	3.4493	2.6711	4.1280	2.8883	3.5045	2.8843	3.5682	5.2473	4.6878	5.1511
C4	1.5316	2.1369	2.5201		2.5252	1.5246	3.8959	5.0426	2.7727	3.4797	2.7789	1.0952	1.0937	2.6177	2.8661	2.1750	2.1804	2.1658	4.2957	4.0915	5.9824	5.2539	5.1137
C5	1.5325	2.1399	2.5214	2.5252		3.9009	1.5247	2.5385	2.7871	2.7661	3.4811	2.8240	2.6361	1.0950	1.0961	4.6830	4.3368	4.1483	2.1562	2.1430	3.4931	2.7932	2.8041
C6	2.5713	2.7189	3.1367	1.5246	3.9009		5.0987	6.3839	3.5398	4.1123	2.8221	2.1548	2.1462	4.0232	4.3160	1.0902	1.0892	1.0909	5.3781	5.0922	7.2457	6.6797	6.4738
C7	2.5789	2.7037	3.1893	3.8959	1.5247	5.0987		1.5232	3.6276	2.8764	4.1466	4.2963	4.0011	2.1379	2.1485	5.9855	5.4516	5.1264	1.0922	1.0937	2.1803	2.1668	2.1664
C8	3.9284	4.1380	4.5614	5.0426	2.5385	6.3839	1.5232		4.7818	4.2350	5.5808	5.2956	4.9452	2.7306	2.7719	7.1699	6.8135	6.4643	2.1460	2.1530	1.0904	1.0906	1.0906
H9	2.1595	3.0514	1.0923	2.7727	2.7871	3.5398	3.6276	4.7818		1.7637	1.7639	2.4964	3.7090	3.6980	2.4875	4.3689	3.2213	4.1656	3.3030	4.2513	5.5422	4.6575	5.3912
H10	2.1790	2.5010	1.0893	3.4797	2.7661	4.1123	2.8764	4.2350	1.7637		1.7529	3.7158	4.2954	3.8096	2.9601	5.1459	3.8587	4.3060	2.2458	3.2406	4.7297	4.4052	4.9929
H11	2.1799	2.4899	1.0894	2.7789	3.4811	2.8221	4.1466	5.5808	1.7639	1.7529		3.0324	3.8087	4.2998	3.7039	3.8169	2.2655	3.1311	3.8227	4.3455	6.2246	5.7648	6.1372
H12	2.1463	3.0355	2.6981	1.0952	2.8240	2.1548	4.2963	5.2956	2.4964	3.7158	3.0324		1.7528	2.9900	2.7309	2.5255	2.5006	3.0654	4.6065	4.7293	6.2930	5.2810	5.4186
H13	2.1464	2.5268	3.4496	1.0937	2.6361	2.1462	4.0011	4.9452	3.7090	4.2954	3.8087	1.7528		2.2594	3.0890	2.4593	3.0663	2.5295	4.6447	4.1070	5.9198	5.2253	4.7813
H14	2.1537	2.5637	3.4493	2.6177	1.0950	4.0232	2.1379	2.7306	3.6980	3.8096	4.2998	2.9900	2.2594		1.7553	4.6291	4.6908	4.2175	3.0471	2.4904	3.7420	3.0713	2.5474
H15	2.1513	3.0368	2.6711	2.8661	1.0961	4.3160	2.1485	2.7719	2.4875	2.9601	3.7039	2.7309	3.0890	1.7553		5.0103	4.6227	4.7915	2.4940	3.0464	3.7700	2.5794	3.1437
H16	3.5132	3.7130	4.1280	2.1750	4.6830	1.0902	5.9855	7.1699	4.3689	5.1459	3.8169	2.5255	2.4593	4.6291	5.0103		1.7538	1.7603	6.3465	6.0001	8.0867	7.4201	7.1516
H17	2.8907	3.1169	2.8883	2.1804	4.3368	1.0892	5.4516	6.8135	3.2213	3.8587	2.2655	2.5006	3.0663	4.6908	4.6227	1.7538		1.7598	5.5188	5.5182	7.6304	7.0375	7.0578
H18	2.8036	2.5009	3.5045	2.1658	4.1483	1.0909	5.1264	6.4643	4.1656	4.3060	3.1311	3.0654	2.5295	4.2175	4.7915	1.7603	1.7598		5.4425	4.8868	7.2331	6.9260	6.5153
H19	2.8335	3.0028	2.8843	4.2957	2.1562	5.3781	1.0922	2.1460	3.3030	2.2458	3.8227	4.6065	4.6447	3.0471	2.4940	6.3465	5.5188	5.4425		1.7511	2.4882	2.5137	3.0589
H20	2.7882	2.4641	3.5682	4.0915	2.1430	5.0922	1.0937	2.1530	4.2513	3.2406	4.3455	4.7293	4.1070	2.4904	3.0464	6.0001	5.5182	4.8868	1.7511		2.5118	3.0652	2.5045
H21	4.7502	4.8097	5.2473	5.9824	3.4931	7.2457	2.1803	1.0904	5.5422	4.7297	6.2246	6.2930	5.9198	3.7420	3.7700	8.0867	7.6304	7.2331	2.4882	2.5118		1.7605	1.7607
H22	4.2429	4.6950	4.6878	5.2539	2.7932	6.6797	2.1668	1.0906	4.6575	4.4052	5.7648	5.2810	5.2253	3.0713	2.5794	7.4201	7.0375	6.9260	2.5137	3.0652	1.7605		1.7597
H23	4.2302	4.3797	5.1511	5.1137	2.8041	6.4738	2.1664	1.0906	5.3912	4.9929	6.1372	5.4186	4.7813	2.5474	3.1437	7.1516	7.0578	6.5153	3.0589	2.5045	1.7607	1.7597

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	110.065	C1	C3	H10	111.804
C1	C3	H11	111.873	C1	C4	C6	114.568
C1	C4	H12	108.440	C1	C4	H13	108.535
C1	C5	C7	115.038	C1	C5	H14	108.969
C1	C5	H15	108.722	H2	C1	C3	108.201
H2	C1	C4	107.581	H2	C1	C5	107.754
C3	C1	C4	111.049	C3	C1	C5	111.086
C4	C1	C5	111.005	C4	C6	H16	111.487
C4	C6	H17	111.992	C4	C6	H18	110.710
C5	C7	C8	112.787	C5	C7	H19	109.858
C5	C7	H20	108.741	C6	C4	H12	109.587
C6	C4	H13	108.996	C7	C5	H14	108.274
C7	C5	H15	109.029	C7	C8	H21	112.005
C7	C8	H22	110.903	C7	C8	H23	110.875
C8	C7	H19	109.161	C8	C7	H20	109.627
H9	C3	H10	107.887	H9	C3	H11	107.898
H10	C3	H11	107.132	H12	C4	H13	106.399
H14	C5	H15	106.473	H16	C6	H17	107.162
H16	C6	H18	107.623	H17	C6	H18	107.655
H19	C7	H20	106.469	H21	C8	H22	107.647
H21	C8	H23	107.664	H22	C8	H23	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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