CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-274.579209
Energy at 298.15K	-274.596598
HF Energy	-274.579209
Nuclear repulsion energy	322.387499

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3034	23.25
2	A	3144	3028	66.04
3	A	3139	3024	16.41
4	A	3138	3023	57.04
5	A	3137	3022	37.90
6	A	3135	3020	11.60
7	A	3109	2995	13.79
8	A	3092	2978	16.33
9	A	3077	2964	5.97
10	A	3065	2953	26.62
11	A	3063	2951	25.93
12	A	3062	2950	19.80
13	A	3060	2948	19.13
14	A	3051	2939	29.01
15	A	3041	2930	2.63
16	A	3036	2925	6.14
17	A	1578	1521	12.64
18	A	1569	1511	22.30
19	A	1567	1509	0.12
20	A	1564	1507	8.24
21	A	1561	1503	12.54
22	A	1558	1501	2.58
23	A	1549	1493	1.37
24	A	1543	1486	0.76
25	A	1530	1473	0.29
26	A	1461	1408	17.67
27	A	1458	1405	3.47
28	A	1451	1398	13.37
29	A	1420	1368	0.34
30	A	1401	1350	2.09
31	A	1398	1346	0.92
32	A	1373	1322	0.60
33	A	1367	1316	0.23
34	A	1343	1293	0.72
35	A	1326	1277	1.00
36	A	1298	1250	0.61
37	A	1229	1184	0.23
38	A	1206	1162	5.92
39	A	1193	1150	0.48
40	A	1117	1076	9.52
41	A	1085	1045	1.29
42	A	1070	1031	4.72
43	A	1047	1008	1.01
44	A	1021	984	1.91
45	A	1011	974	7.78
46	A	961	925	4.26
47	A	902	869	1.76
48	A	899	866	1.60
49	A	844	813	1.05
50	A	795	766	6.22
51	A	761	733	4.44
52	A	517	498	0.83
53	A	443	427	0.39
54	A	386	372	0.27
55	A	330	318	0.10
56	A	306	294	0.00
57	A	270	260	0.00
58	A	248	239	0.01
59	A	224	215	0.05
60	A	155	149	0.05
61	A	110	106	0.01
62	A	79	77	0.00
63	A	65	62	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48543.4 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 46761.9 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 HSEh1PBE/3-21G

A	B	C
0.19389	0.03648	0.03298

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.126	-0.222
H2	-0.594	0.098	-1.323
C3	-0.757	1.578	0.241
C4	-1.708	-0.769	0.306
C5	0.788	-0.430	0.247
C6	-3.086	-0.421	-0.274
C7	2.006	0.256	-0.389
C8	3.320	-0.403	0.055
H9	-0.732	1.623	1.338
H10	0.037	2.224	-0.148
H11	-1.715	1.985	-0.100
H12	-1.733	-0.692	1.403
H13	-1.472	-1.815	0.061
H14	0.831	-1.504	0.009
H15	0.847	-0.338	1.342
H16	-3.848	-1.123	0.082
H17	-3.398	0.589	0.016
H18	-3.062	-0.470	-1.370
H19	2.022	1.319	-0.115
H20	1.916	0.202	-1.483
H21	4.187	0.087	-0.403
H22	3.429	-0.344	1.145
H23	3.333	-1.462	-0.231

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		1.1018	1.5356	1.5411	1.5406	2.5747	2.5851	3.9362	2.1677	2.1862	2.1864	2.1591	2.1582	2.1618	2.1617	3.5206	2.8752	2.8069	2.8556	2.7890	4.7607	4.2531	4.2143
H2	1.1018		2.1595	2.1559	2.1572	2.7528	2.7677	4.1802	3.0699	2.5105	2.5125	3.0583	2.5188	2.5245	3.0617	3.7486	3.1457	2.5324	3.1296	2.5177	4.8687	4.7412	4.3650
C3	1.5356	2.1595		2.5339	2.5333	3.1121	3.1266	4.5364	1.0981	1.0953	1.0953	2.7312	3.4719	3.4745	2.7311	4.1082	2.8296	3.4789	2.8132	3.4650	5.2033	4.6943	5.1177
C4	1.5411	2.1559	2.5339		2.5197	1.5351	3.9155	5.0480	2.7818	3.4954	2.7839	1.0998	1.0993	2.6600	2.7914	2.1802	2.1873	2.1748	4.2955	4.1571	5.9989	5.2232	5.1172
C5	1.5406	2.1572	2.5333	2.5197		3.9087	1.5359	2.5398	2.7773	2.7866	3.4949	2.7858	2.6564	1.1005	1.1010	4.6901	4.3142	4.1753	2.1705	2.1597	3.4988	2.7916	2.7879
C6	2.5747	2.7528	3.1121	1.5351	3.9087		5.1381	6.4147	3.5088	4.0948	2.7740	2.1718	2.1594	4.0741	4.2535	1.0960	1.0954	1.0969	5.3982	5.1837	7.2915	6.6687	6.5034
C7	2.5851	2.7677	3.1266	3.9155	1.5359	5.1381		1.5359	3.5136	2.7941	4.1129	4.2534	4.0724	2.1533	2.1661	6.0327	5.4294	5.2127	1.0970	1.0990	2.1873	2.1770	2.1769
C8	3.9362	4.1802	4.5364	5.0480	2.5398	6.4147	1.5359		4.7085	4.2097	5.5747	5.2379	4.9953	2.7219	2.7883	7.2042	6.7912	6.5394	2.1629	2.1687	1.0958	1.0968	1.0967
H9	2.1677	3.0699	1.0981	2.7818	2.7773	3.5088	3.5136	4.7085		1.7784	1.7786	2.5229	3.7403	3.7392	2.5180	4.3384	3.1500	4.1396	3.1286	4.1213	5.4392	4.6071	5.3386
H10	2.1862	2.5105	1.0953	3.4954	2.7866	4.0948	2.7941	4.2097	1.7784		1.7693	3.7483	4.3170	3.8151	3.0734	5.1338	3.8087	4.2847	2.1818	3.0658	4.6745	4.4470	4.9456
H11	2.1864	2.5125	1.0953	2.7839	3.4949	2.7740	4.1129	5.5747	1.7786	1.7693		3.0701	3.8106	4.3201	3.7473	3.7738	2.1899	3.0746	3.7958	4.2747	6.2066	5.7826	6.1140
H12	2.1591	3.0583	2.7312	1.0998	2.7858	2.1718	4.2534	5.2379	2.5229	3.7483	3.0701		1.7685	3.0290	2.6055	2.5302	2.5173	3.0825	4.5220	4.7376	6.2380	5.1808	5.3785
H13	2.1582	2.5188	3.4719	1.0993	2.6564	2.1594	4.0724	4.9953	3.7403	4.3170	3.8106	1.7685		2.3241	3.0329	2.4751	3.0806	2.5266	4.6960	4.2343	5.9872	5.2304	4.8266
H14	2.1618	2.5245	3.4745	2.6600	1.1005	4.0741	2.1533	2.7219	3.7392	3.8151	4.3201	3.0290	2.3241		1.7705	4.6951	4.7185	4.2573	3.0657	2.5130	3.7362	3.0636	2.5140
H15	2.1617	3.0617	2.7311	2.7914	1.1010	4.2535	2.1661	2.7883	2.5180	3.0734	3.7473	2.6055	3.0329	1.7705		4.9245	4.5435	4.7597	2.4996	3.0684	3.7917	2.5896	3.1488
H16	3.5206	3.7486	4.1082	2.1802	4.6901	1.0960	6.0327	7.2042	4.3384	5.1338	3.7738	2.5302	2.4751	4.6951	4.9245		1.7711	1.7755	6.3605	6.1181	8.1396	7.3958	7.1961
H17	2.8752	3.1457	2.8296	2.1873	4.3142	1.0954	5.4294	6.7912	3.1500	3.8087	2.1899	2.5173	3.0806	4.7185	4.5435	1.7711		1.7761	5.4705	5.5350	7.6129	6.9829	7.0411
H18	2.8069	2.5324	3.4789	2.1748	4.1753	1.0969	5.2127	6.5394	4.1396	4.2847	3.0746	3.0825	2.5266	4.2573	4.7597	1.7755	1.7761		5.5333	5.0244	7.3337	6.9625	6.5710
H19	2.8556	3.1296	2.8132	4.2955	2.1705	5.3982	1.0970	2.1629	3.1286	2.1818	3.7958	4.5220	4.6960	3.0657	2.4996	6.3605	5.4705	5.5333		1.7684	2.5072	2.5166	3.0762
H20	2.7890	2.5177	3.4650	4.1571	2.1597	5.1837	1.0990	2.1687	4.1213	3.0658	4.2747	4.7376	4.2343	2.5130	3.0684	6.1181	5.5350	5.0244	1.7684		2.5167	3.0812	2.5193
H21	4.7607	4.8687	5.2033	5.9989	3.4988	7.2915	2.1873	1.0958	5.4392	4.6745	6.2066	6.2380	5.9872	3.7362	3.7917	8.1396	7.6129	7.3337	2.5072	2.5167		1.7764	1.7765
H22	4.2531	4.7412	4.6943	5.2232	2.7916	6.6687	2.1770	1.0968	4.6071	4.4470	5.7826	5.1808	5.2304	3.0636	2.5896	7.3958	6.9829	6.9625	2.5166	3.0812	1.7764		1.7748
H23	4.2143	4.3650	5.1177	5.1172	2.7879	6.5034	2.1769	1.0967	5.3386	4.9456	6.1140	5.3785	4.8266	2.5140	3.1488	7.1961	7.0411	6.5710	3.0762	2.5193	1.7765	1.7748

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	109.673	C1	C3	H10	111.301
C1	C3	H11	111.316	C1	C4	C6	113.643
C1	C4	H12	108.530	C1	C4	H13	108.481
C1	C5	C7	114.341	C1	C5	H14	108.728
C1	C5	H15	108.700	H2	C1	C3	108.820
H2	C1	C4	108.166	H2	C1	C5	108.307
C3	C1	C4	110.890	C3	C1	C5	110.877
C4	C1	C5	109.700	C4	C6	H16	110.808
C4	C6	H17	111.410	C4	C6	H18	110.323
C5	C7	C8	111.546	C5	C7	H19	109.932
C5	C7	H20	108.978	C6	C4	H12	109.924
C6	C4	H13	108.982	C7	C5	H14	108.390
C7	C5	H15	109.362	C7	C8	H21	111.332
C7	C8	H22	110.454	C7	C8	H23	110.455
C8	C7	H19	109.335	C8	C7	H20	109.676
H9	C3	H10	108.345	H9	C3	H11	108.362
H10	C3	H11	107.742	H12	C4	H13	107.067
H14	C5	H15	107.075	H16	C6	H17	107.841
H16	C6	H18	108.123	H17	C6	H18	108.220
H19	C7	H20	107.276	H21	C8	H22	108.226
H21	C8	H23	108.246	H22	C8	H23	108.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

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