CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-276.065304
Energy at 298.15K	-276.082516
Nuclear repulsion energy	322.855450

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	2999	28.35
2	A	3147	2993	64.06
3	A	3145	2991	28.88
4	A	3140	2986	44.97
5	A	3139	2985	27.81
6	A	3138	2984	46.77
7	A	3101	2949	36.94
8	A	3085	2934	25.65
9	A	3067	2917	9.10
10	A	3066	2916	27.05
11	A	3063	2913	41.63
12	A	3062	2912	19.56
13	A	3054	2904	38.41
14	A	3044	2895	36.39
15	A	3029	2880	13.30
16	A	3017	2869	8.85
17	A	1543	1467	8.05
18	A	1537	1461	9.15
19	A	1534	1459	3.66
20	A	1527	1452	5.38
21	A	1526	1451	1.97
22	A	1524	1449	9.78
23	A	1520	1445	0.90
24	A	1513	1439	0.03
25	A	1501	1428	0.15
26	A	1441	1370	10.03
27	A	1438	1368	3.97
28	A	1437	1366	1.34
29	A	1422	1353	0.64
30	A	1403	1334	0.37
31	A	1398	1329	1.13
32	A	1352	1286	0.19
33	A	1342	1276	0.63
34	A	1317	1253	0.51
35	A	1301	1237	0.45
36	A	1271	1209	2.67
37	A	1214	1154	0.02
38	A	1194	1136	3.34
39	A	1192	1133	2.85
40	A	1114	1060	1.73
41	A	1084	1031	1.70
42	A	1071	1019	0.13
43	A	1052	1001	0.65
44	A	1014	964	4.93
45	A	981	933	3.39
46	A	957	910	2.31
47	A	904	859	1.32
48	A	876	834	0.77
49	A	836	795	0.24
50	A	782	744	4.38
51	A	747	711	2.14
52	A	506	481	0.33
53	A	438	416	0.20
54	A	379	361	0.17
55	A	325	309	0.04
56	A	300	286	0.00
57	A	265	252	0.01
58	A	246	234	0.01
59	A	218	207	0.04
60	A	151	144	0.01
61	A	107	101	0.01
62	A	75	72	0.00
63	A	63	60	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48193.4 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 45831.9 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/6-31G*

A	B	C
0.19433	0.03656	0.03294

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.134	-0.215
H2	-0.589	0.111	-1.317
C3	-0.762	1.583	0.230
C4	-1.703	-0.770	0.287
C5	0.785	-0.425	0.238
C6	-3.085	-0.431	-0.259
C7	2.011	0.265	-0.356
C8	3.315	-0.414	0.044
H9	-0.745	1.656	1.325
H10	0.026	2.236	-0.160
H11	-1.718	1.989	-0.116
H12	-1.722	-0.737	1.386
H13	-1.462	-1.808	0.020
H14	0.828	-1.493	-0.023
H15	0.841	-0.381	1.337
H16	-3.829	-1.161	0.077
H17	-3.428	0.557	0.067
H18	-3.088	-0.437	-1.356
H19	2.042	1.316	-0.043
H20	1.923	0.276	-1.452
H21	4.184	0.094	-0.390
H22	3.442	-0.416	1.133
H23	3.337	-1.458	-0.292

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		1.1027	1.5280	1.5338	1.5333	2.5787	2.5869	3.9313	2.1726	2.1851	2.1849	2.1565	2.1504	2.1526	2.1587	3.5198	2.9035	2.8234	2.8712	2.7857	4.7560	4.2667	4.2185
H2	1.1027		2.1419	2.1421	2.1428	2.7647	2.7754	4.1675	3.0647	2.4958	2.4989	3.0514	2.4972	2.5008	3.0542	3.7500	3.1899	2.5587	3.1614	2.5203	4.8613	4.7459	4.3500
C3	1.5280	2.1419		2.5343	2.5349	3.1126	3.1253	4.5440	1.0982	1.0948	1.0948	2.7644	3.4691	3.4717	2.7665	4.1179	2.8607	3.4642	2.8295	3.4269	5.2021	4.7419	5.1303
C4	1.5338	2.1421	2.5343		2.5122	1.5244	3.9080	5.0364	2.8074	3.4956	2.7886	1.1002	1.0989	2.6499	2.7790	2.1724	2.1872	2.1745	4.2988	4.1545	5.9876	5.2254	5.1192
C5	1.5333	2.1428	2.5349	2.5122		3.9020	1.5265	2.5375	2.8028	2.7951	3.4959	2.7756	2.6480	1.1002	1.1014	4.6756	4.3292	4.1881	2.1653	2.1540	3.4945	2.8032	2.8033
C6	2.5787	2.7647	3.1126	1.5244	3.9020		5.1437	6.4075	3.5129	4.0982	2.7831	2.1584	2.1472	4.0613	4.2381	1.0954	1.0952	1.0969	5.4203	5.1960	7.2885	6.6735	6.5036
C7	2.5869	2.7754	3.1253	3.9080	1.5265	5.1437		1.5243	3.5151	2.8036	4.1150	4.2396	4.0621	2.1450	2.1569	6.0270	5.4625	5.2426	1.0974	1.0994	2.1800	2.1749	2.1752
C8	3.9313	4.1675	4.5440	5.0364	2.5375	6.4075	1.5243		4.7345	4.2287	5.5800	5.2233	4.9768	2.7123	2.7922	7.1836	6.8126	6.5543	2.1503	2.1570	1.0954	1.0966	1.0965
H9	2.1726	3.0647	1.0982	2.8074	2.8028	3.5129	3.5151	4.7345		1.7707	1.7708	2.5859	3.7711	3.7695	2.5820	4.3594	3.1601	4.1300	3.1228	4.0908	5.4476	4.6757	5.3828
H10	2.1851	2.4958	1.0948	3.4956	2.7951	4.0982	2.8036	4.2287	1.7707		1.7616	3.7793	4.3128	3.8162	3.1228	5.1431	3.8465	4.2737	2.2186	3.0178	4.6826	4.5136	4.9620
H11	2.1849	2.4989	1.0948	2.7886	3.4959	2.7831	4.1150	5.5800	1.7708	1.7616		3.1133	3.8090	4.3148	3.7789	3.7970	2.2380	3.0493	3.8201	4.2396	6.2046	5.8286	6.1210
H12	2.1565	3.0514	2.7644	1.1002	2.7756	2.1584	4.2396	5.2233	2.5859	3.7793	3.1133		1.7553	3.0098	2.5881	2.5166	2.5144	3.0782	4.5193	4.7293	6.2228	5.1800	5.3787
H13	2.1504	2.4972	3.4691	1.0989	2.6480	2.1472	4.0621	4.9768	3.7711	4.3128	3.8090	1.7553		2.3118	3.0122	2.4550	3.0759	2.5337	4.6951	4.2390	5.9716	5.2175	4.8219
H14	2.1526	2.5008	3.4717	2.6499	1.1002	4.0613	2.1450	2.7123	3.7695	3.8162	4.3148	3.0098	2.3118		1.7564	4.6700	4.7243	4.2690	3.0603	2.5239	3.7301	3.0541	2.5238
H15	2.1587	3.0542	2.7665	2.7790	1.1014	4.2381	2.1569	2.7922	2.5820	3.1228	3.7789	2.5881	3.0122	1.7564		4.8995	4.5510	4.7632	2.4952	3.0626	3.7924	2.6091	3.1689
H16	3.5198	3.7500	4.1179	2.1724	4.6756	1.0954	6.0270	7.1836	4.3594	5.1431	3.7970	2.5166	2.4550	4.6700	4.8995		1.7638	1.7686	6.3731	6.1226	8.1239	7.3849	7.1820
H17	2.9035	3.1899	2.8607	2.1872	4.3292	1.0952	5.4625	6.8126	3.1601	3.8465	2.2380	2.5144	3.0759	4.7243	4.5510	1.7638		1.7690	5.5228	5.5690	7.6390	7.0193	7.0674
H18	2.8234	2.5587	3.4642	2.1745	4.1881	1.0969	5.2426	6.5543	4.1300	4.2737	3.0493	3.0782	2.5337	4.2690	4.7632	1.7686	1.7690		5.5774	5.0617	7.3542	6.9877	6.5918
H19	2.8712	3.1614	2.8295	4.2988	2.1653	5.4203	1.0974	2.1503	3.1228	2.2186	3.8201	4.5193	4.6951	3.0603	2.4952	6.3731	5.5228	5.5774		1.7558	2.4907	2.5189	3.0717
H20	2.7857	2.5203	3.4269	4.1545	2.1540	5.1960	1.0994	2.1570	4.0908	3.0178	4.2396	4.7293	4.2390	2.5239	3.0626	6.1226	5.5690	5.0617	1.7558		2.5044	3.0771	2.5203
H21	4.7560	4.8613	5.2021	5.9876	3.4945	7.2885	2.1800	1.0954	5.4476	4.6826	6.2046	6.2228	5.9716	3.7301	3.7924	8.1239	7.6390	7.3542	2.4907	2.5044		1.7695	1.7701
H22	4.2667	4.7459	4.7419	5.2254	2.8032	6.6735	2.1749	1.0966	4.6757	4.5136	5.8286	5.1800	5.2175	3.0541	2.6091	7.3849	7.0193	6.9877	2.5189	3.0771	1.7695		1.7678
H23	4.2185	4.3500	5.1303	5.1192	2.8033	6.5036	2.1752	1.0965	5.3828	4.9620	6.1210	5.3787	4.8219	2.5238	3.1689	7.1820	7.0674	6.5918	3.0717	2.5203	1.7701	1.7678

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	110.575	C1	C3	H10	111.779
C1	C3	H11	111.758	C1	C4	C6	114.961
C1	C4	H12	108.801	C1	C4	H13	108.403
C1	C5	C7	115.442	C1	C5	H14	108.534
C1	C5	H15	108.936	H2	C1	C3	107.920
H2	C1	C4	107.555	H2	C1	C5	107.647
C3	C1	C4	111.731	C3	C1	C5	111.800
C4	C1	C5	109.988	C4	C6	H16	110.974
C4	C6	H17	112.181	C4	C6	H18	111.050
C5	C7	C8	112.560	C5	C7	H19	110.152
C5	C7	H20	109.150	C6	C4	H12	109.588
C6	C4	H13	108.787	C7	C5	H14	108.401
C7	C5	H15	109.258	C7	C8	H21	111.595
C7	C8	H22	111.114	C7	C8	H23	111.143
C8	C7	H19	109.125	C8	C7	H20	109.531
H9	C3	H10	107.691	H9	C3	H11	107.700
H10	C3	H11	107.132	H12	C4	H13	105.913
H14	C5	H15	105.840	H16	C6	H17	107.252
H16	C6	H18	107.558	H17	C6	H18	107.608
H19	C7	H20	106.117	H21	C8	H22	107.656
H21	C8	H23	107.713	H22	C8	H23	107.426

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.119
2	H	0.147
3	C	-0.519
4	C	-0.304
5	C	-0.299
6	C	-0.520
7	C	-0.315
8	C	-0.513
9	H	0.161
10	H	0.170
11	H	0.170
12	H	0.155
13	H	0.157
14	H	0.152
15	H	0.151
16	H	0.169
17	H	0.170
18	H	0.166
19	H	0.163
20	H	0.158
21	H	0.168
22	H	0.167
23	H	0.166

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

	x	y	z	Total
	-0.002	-0.012	-0.046	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.515	0.309	-0.183
y	0.309	-47.942	0.212
z	-0.183	0.212	-47.532

Traceless
	x	y	z
x	-0.778	0.309	-0.183
y	0.309	0.082	0.212
z	-0.183	0.212	0.696

Polar
3z²-r²	1.392
x²-y²	-0.573
xy	0.309
xz	-0.183
yz	0.212

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

	x	y	z
x	13.110	0.057	-0.002
y	0.057	10.551	-0.011
z	-0.002	-0.011	9.945

<r²> (average value of r²) Å²

<r²>	359.972
(<r²>)^1/2	18.973

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

using model chemistry: HSEh1PBE/6-31G*

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/6-31G*

States and conformations

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