CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-276.091691
Energy at 298.15K	-276.108888
HF Energy	-276.091691
Nuclear repulsion energy	322.787072

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3003	28.79
2	A	3139	2997	59.12
3	A	3136	2994	32.66
4	A	3131	2989	42.47
5	A	3130	2988	17.26
6	A	3129	2987	63.87
7	A	3094	2954	34.49
8	A	3078	2939	26.12
9	A	3061	2922	10.27
10	A	3055	2917	30.73
11	A	3051	2913	46.85
12	A	3050	2912	26.94
13	A	3045	2907	43.76
14	A	3035	2898	42.09
15	A	3020	2883	15.81
16	A	3009	2873	9.10
17	A	1516	1447	9.99
18	A	1509	1441	14.59
19	A	1507	1439	3.57
20	A	1501	1433	7.04
21	A	1500	1432	3.54
22	A	1498	1430	11.94
23	A	1494	1426	0.75
24	A	1488	1421	0.16
25	A	1476	1409	0.35
26	A	1418	1354	11.02
27	A	1415	1351	9.21
28	A	1414	1350	0.60
29	A	1403	1339	0.83
30	A	1383	1321	0.28
31	A	1378	1316	0.92
32	A	1335	1274	0.34
33	A	1325	1266	0.93
34	A	1301	1242	0.64
35	A	1285	1227	0.20
36	A	1256	1199	1.54
37	A	1199	1145	0.01
38	A	1183	1129	1.08
39	A	1180	1127	3.74
40	A	1106	1056	1.71
41	A	1075	1026	1.35
42	A	1063	1015	0.12
43	A	1043	996	0.73
44	A	1004	959	5.19
45	A	972	928	3.29
46	A	949	906	2.31
47	A	897	856	1.28
48	A	869	829	0.69
49	A	830	793	0.18
50	A	777	742	3.77
51	A	742	708	1.81
52	A	506	483	0.23
53	A	437	418	0.15
54	A	379	361	0.15
55	A	324	309	0.03
56	A	298	284	0.00
57	A	262	250	0.00
58	A	243	232	0.01
59	A	216	206	0.03
60	A	151	144	0.01
61	A	105	101	0.01
62	A	76	72	0.00
63	A	62	59	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47824.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 45662.8 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 HSEh1PBE/6-31+G**

A	B	C
0.19404	0.03653	0.03291

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.134	-0.213
H2	-0.589	0.110	-1.315
C3	-0.763	1.585	0.228
C4	-1.703	-0.768	0.289
C5	0.786	-0.423	0.239
C6	-3.086	-0.434	-0.262
C7	2.012	0.265	-0.356
C8	3.317	-0.416	0.042
H9	-0.743	1.660	1.323
H10	0.023	2.238	-0.164
H11	-1.719	1.990	-0.116
H12	-1.726	-0.729	1.388
H13	-1.460	-1.807	0.029
H14	0.827	-1.491	-0.020
H15	0.841	-0.377	1.338
H16	-3.829	-1.164	0.076
H17	-3.432	0.553	0.059
H18	-3.086	-0.446	-1.358
H19	2.045	1.315	-0.041
H20	1.922	0.276	-1.451
H21	4.185	0.091	-0.392
H22	3.444	-0.420	1.131
H23	3.337	-1.459	-0.295

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		1.1026	1.5285	1.5340	1.5333	2.5802	2.5884	3.9332	2.1722	2.1855	2.1852	2.1557	2.1498	2.1518	2.1578	3.5204	2.9060	2.8247	2.8740	2.7859	4.7576	4.2689	4.2199
H2	1.1026		2.1422	2.1417	2.1424	2.7636	2.7768	4.1684	3.0643	2.4954	2.5002	3.0503	2.4981	2.4992	3.0532	3.7485	3.1888	2.5577	3.1650	2.5208	4.8625	4.7470	4.3498
C3	1.5285	2.1422		2.5349	2.5356	3.1169	3.1274	4.5476	1.0979	1.0942	1.0942	2.7618	3.4688	3.4716	2.7664	4.1210	2.8671	3.4695	2.8335	3.4267	5.2051	4.7469	5.1331
C4	1.5340	2.1417	2.5349		2.5133	1.5249	3.9098	5.0386	2.8084	3.4957	2.7878	1.1000	1.0985	2.6503	2.7795	2.1724	2.1877	2.1745	4.3014	4.1552	5.9893	5.2277	5.1213
C5	1.5333	2.1424	2.5356	2.5133		3.9035	1.5266	2.5388	2.8019	2.7969	3.4960	2.7785	2.6463	1.0998	1.1012	4.6762	4.3329	4.1877	2.1650	2.1534	3.4951	2.8044	2.8053
C6	2.5802	2.7636	3.1169	1.5249	3.9035		5.1460	6.4096	3.5198	4.1004	2.7871	2.1587	2.1473	4.0604	4.2403	1.0948	1.0947	1.0964	5.4254	5.1961	7.2904	6.6768	6.5042
C7	2.5884	2.7768	3.1274	3.9098	1.5266	5.1460		1.5248	3.5146	2.8076	4.1173	4.2423	4.0615	2.1444	2.1567	6.0283	5.4673	5.2434	1.0969	1.0991	2.1802	2.1749	2.1755
C8	3.9332	4.1684	4.5476	5.0386	2.5388	6.4096	1.5248		4.7362	4.2347	5.5834	5.2283	4.9753	2.7121	2.7947	7.1845	6.8181	6.5537	2.1500	2.1569	1.0948	1.0961	1.0961
H9	2.1722	3.0643	1.0979	2.8084	2.8019	3.5198	3.5146	4.7362		1.7702	1.7703	2.5840	3.7696	3.7682	2.5804	4.3654	3.1712	4.1369	3.1230	4.0884	5.4483	4.6792	5.3845
H10	2.1855	2.4954	1.0942	3.4957	2.7969	4.1004	2.8076	4.2347	1.7702		1.7602	3.7774	4.3123	3.8170	3.1246	5.1445	3.8506	4.2766	2.2258	3.0182	4.6882	4.5216	4.9664
H11	2.1852	2.5002	1.0942	2.7878	3.4960	2.7871	4.1173	5.5834	1.7703	1.7602		3.1075	3.8088	4.3141	3.7778	3.7998	2.2431	3.0569	3.8248	4.2403	6.2078	5.8329	6.1233
H12	2.1557	3.0503	2.7618	1.1000	2.7785	2.1587	4.2423	5.2283	2.5840	3.7774	3.1075		1.7551	3.0138	2.5909	2.5172	2.5143	3.0780	4.5212	4.7307	6.2267	5.1855	5.3850
H13	2.1498	2.4981	3.4688	1.0985	2.6463	2.1473	4.0615	4.9753	3.7696	4.3123	3.8088	1.7551		2.3099	3.0086	2.4546	3.0756	2.5337	4.6949	4.2394	5.9702	5.2146	4.8209
H14	2.1518	2.4992	3.4716	2.6503	1.0998	4.0604	2.1444	2.7121	3.7682	3.8170	4.3141	3.0138	2.3099		1.7565	4.6685	4.7252	4.2654	3.0593	2.5236	3.7298	3.0529	2.5250
H15	2.1578	3.0532	2.7664	2.7795	1.1012	4.2403	2.1567	2.7947	2.5804	3.1246	3.7778	2.5909	3.0086	1.7565		4.9008	4.5561	4.7634	2.4935	3.0617	3.7937	2.6121	3.1729
H16	3.5204	3.7485	4.1210	2.1724	4.6762	1.0948	6.0283	7.1845	4.3654	5.1445	3.7998	2.5172	2.4546	4.6685	4.9008		1.7625	1.7676	6.3769	6.1221	8.1245	7.3868	7.1816
H17	2.9060	3.1888	2.8671	2.1877	4.3329	1.0947	5.4673	6.8181	3.1712	3.8506	2.2431	2.5143	3.0756	4.7252	4.5561	1.7625		1.7685	5.5310	5.5704	7.6442	7.0271	7.0710
H18	2.8247	2.5577	3.4695	2.1745	4.1877	1.0964	5.2434	6.5537	4.1369	4.2766	3.0569	3.0780	2.5337	4.2654	4.7634	1.7676	1.7685		5.5821	5.0606	7.3537	6.9882	6.5886
H19	2.8740	3.1650	2.8335	4.3014	2.1650	5.4254	1.0969	2.1500	3.1230	2.2258	3.8248	4.5212	4.6949	3.0593	2.4935	6.3769	5.5310	5.5821		1.7556	2.4901	2.5185	3.0711
H20	2.7859	2.5208	3.4267	4.1552	2.1534	5.1961	1.0991	2.1569	4.0884	3.0182	4.2403	4.7307	4.2394	2.5236	3.0617	6.1221	5.5704	5.0606	1.7556		2.5048	3.0766	2.5198
H21	4.7576	4.8625	5.2051	5.9893	3.4951	7.2904	2.1802	1.0948	5.4483	4.6882	6.2078	6.2267	5.9702	3.7298	3.7937	8.1245	7.6442	7.3537	2.4901	2.5048		1.7684	1.7690
H22	4.2689	4.7470	4.7469	5.2277	2.8044	6.6768	2.1749	1.0961	4.6792	4.5216	5.8329	5.1855	5.2146	3.0529	2.6121	7.3868	7.0271	6.9882	2.5185	3.0766	1.7684		1.7672
H23	4.2199	4.3498	5.1331	5.1213	2.8053	6.5042	2.1755	1.0961	5.3845	4.9664	6.1233	5.3850	4.8209	2.5250	3.1729	7.1816	7.0710	6.5886	3.0711	2.5198	1.7690	1.7672

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	110.522	C1	C3	H10	111.810
C1	C3	H11	111.780	C1	C4	C6	115.025
C1	C4	H12	108.738	C1	C4	H13	108.369
C1	C5	C7	115.539	C1	C5	H14	108.490
C1	C5	H15	108.878	H2	C1	C3	107.916
H2	C1	C4	107.513	H2	C1	C5	107.611
C3	C1	C4	111.730	C3	C1	C5	111.813
C4	C1	C5	110.051	C4	C6	H16	110.973
C4	C6	H17	112.216	C4	C6	H18	111.047
C5	C7	C8	112.615	C5	C7	H19	110.146
C5	C7	H20	109.109	C6	C4	H12	109.588
C6	C4	H13	108.786	C7	C5	H14	108.376
C7	C5	H15	109.243	C7	C8	H21	111.608
C7	C8	H22	111.112	C7	C8	H23	111.162
C8	C7	H19	109.093	C8	C7	H20	109.512
H9	C3	H10	107.713	H9	C3	H11	107.718
H10	C3	H11	107.093	H12	C4	H13	105.943
H14	C5	H15	105.882	H16	C6	H17	107.216
H16	C6	H18	107.538	H17	C6	H18	107.632
H19	C7	H20	106.159	H21	C8	H22	107.632
H21	C8	H23	107.694	H22	C8	H23	107.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.433
2	H	0.144
3	C	-0.650
4	C	-0.205
5	C	-0.648
6	C	-0.643
7	C	-0.090
8	C	-0.724
9	H	0.162
10	H	0.157
11	H	0.158
12	H	0.157
13	H	0.153
14	H	0.150
15	H	0.158
16	H	0.164
17	H	0.160
18	H	0.163
19	H	0.155
20	H	0.158
21	H	0.163
22	H	0.163
23	H	0.162

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.002	-0.014	-0.077	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.558	0.405	-0.235
y	0.405	-49.005	0.310
z	-0.235	0.310	-48.510

Traceless
	x	y	z
x	-0.800	0.405	-0.235
y	0.405	0.029	0.310
z	-0.235	0.310	0.772

Polar
3z²-r²	1.543
x²-y²	-0.553
xy	0.405
xz	-0.235
yz	0.310

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.553	-0.023	0.061
y	-0.023	11.855	-0.144
z	0.061	-0.144	11.028

<r²> (average value of r²) Å²

<r²>	360.883
(<r²>)^1/2	18.997

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

using model chemistry: HSEh1PBE/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 (3-methylhexane)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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