CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-276.387460
Energy at 298.15K	-276.404837
HF Energy	-276.387460
Nuclear repulsion energy	322.866522

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	2997	27.51
2	A	3127	2991	71.38
3	A	3120	2985	33.31
4	A	3118	2982	45.82
5	A	3115	2979	30.07
6	A	3113	2978	74.60
7	A	3085	2951	30.13
8	A	3073	2939	21.91
9	A	3055	2922	9.40
10	A	3046	2913	30.06
11	A	3040	2908	30.95
12	A	3040	2908	43.37
13	A	3039	2907	44.00
14	A	3031	2899	34.84
15	A	3017	2886	15.27
16	A	3011	2880	3.89
17	A	1526	1459	5.85
18	A	1517	1451	14.58
19	A	1512	1446	5.07
20	A	1509	1444	7.89
21	A	1504	1438	4.31
22	A	1502	1436	4.58
23	A	1501	1436	4.48
24	A	1495	1430	0.77
25	A	1482	1417	0.31
26	A	1423	1361	9.93
27	A	1421	1359	4.21
28	A	1415	1354	5.16
29	A	1409	1348	0.48
30	A	1389	1328	0.20
31	A	1384	1324	1.02
32	A	1346	1287	0.40
33	A	1333	1275	0.46
34	A	1308	1251	0.53
35	A	1291	1234	0.25
36	A	1263	1208	1.22
37	A	1204	1152	0.11
38	A	1187	1135	2.45
39	A	1181	1130	2.37
40	A	1106	1058	2.39
41	A	1075	1028	1.34
42	A	1059	1013	0.11
43	A	1050	1004	0.49
44	A	1010	966	4.10
45	A	975	933	3.35
46	A	953	911	2.23
47	A	899	860	1.18
48	A	880	842	0.76
49	A	834	797	0.12
50	A	778	744	3.57
51	A	754	721	1.62
52	A	510	488	0.20
53	A	444	425	0.14
54	A	383	367	0.13
55	A	336	322	0.03
56	A	310	296	0.00
57	A	273	261	0.00
58	A	259	248	0.00
59	A	218	209	0.03
60	A	157	150	0.01
61	A	119	113	0.01
62	A	81	78	0.00
63	A	62	59	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47893.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 45809.9 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 wB97X-D/6-311G**

A	B	C
0.19659	0.03643	0.03291

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.156	-0.175
H2	-0.578	0.092	-1.274
C3	-0.788	1.623	0.211
C4	-1.715	-0.736	0.343
C5	0.795	-0.361	0.311
C6	-3.075	-0.506	-0.316
C7	2.013	0.179	-0.441
C8	3.334	-0.410	0.048
H9	-0.806	1.732	1.301
H10	0.006	2.267	-0.175
H11	-1.731	2.015	-0.179
H12	-1.807	-0.590	1.428
H13	-1.430	-1.786	0.199
H14	0.807	-1.457	0.236
H15	0.903	-0.127	1.380
H16	-3.817	-1.228	0.036
H17	-3.472	0.491	-0.107
H18	-3.003	-0.612	-1.404
H19	2.055	1.270	-0.349
H20	1.891	-0.035	-1.511
H21	4.191	0.002	-0.494
H22	3.487	-0.203	1.113
H23	3.352	-1.497	-0.082

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		1.1010	1.5320	1.5398	1.5404	2.5923	2.5993	3.9536	2.1718	2.1893	2.1902	2.1569	2.1557	2.1614	2.1615	3.5340	2.9201	2.8299	2.8587	2.8091	4.7767	4.2740	4.2594
H2	1.1010		2.1426	2.1434	2.1457	2.7396	2.7235	4.1604	3.0613	2.5063	2.4945	3.0460	2.5344	2.5687	3.0470	3.7349	3.1458	2.5279	3.0292	2.4843	4.8338	4.7237	4.4042
C3	1.5320	2.1426		2.5386	2.5399	3.1688	3.2181	4.5986	1.0961	1.0929	1.0931	2.7240	3.4690	3.4682	2.6990	4.1638	2.9310	3.5368	2.9183	3.5903	5.2834	4.7354	5.1920
C4	1.5398	2.1434	2.5386		2.5382	1.5282	3.9185	5.0688	2.7995	3.5007	2.8004	1.0988	1.0973	2.6251	2.8811	2.1802	2.1897	2.1739	4.3264	4.1154	6.0111	5.2862	5.1419
C5	1.5404	2.1457	2.5399	2.5382		3.9226	1.5304	2.5535	2.8150	2.7871	3.5021	2.8410	2.6443	1.0984	1.0994	4.7007	4.3715	4.1746	2.1643	2.1514	3.5094	2.8137	2.8256
C6	2.5923	2.7396	3.1688	1.5282	3.9226		5.1352	6.4199	3.5738	4.1479	2.8602	2.1580	2.1467	4.0339	4.3405	1.0941	1.0936	1.0952	5.4282	5.1291	7.2857	6.7225	6.5070
C7	2.5993	2.7235	3.2181	3.9185	1.5304	5.1352		1.5266	3.6603	2.9090	4.1782	4.3224	4.0156	2.1423	2.1548	6.0166	5.5047	5.1684	1.0962	1.0976	2.1858	2.1757	2.1747
C8	3.9536	4.1604	4.5986	5.0688	2.5535	6.4199	1.5266		4.8268	4.2768	5.6198	5.3266	4.9614	2.7425	2.7867	7.1980	6.8677	6.5045	2.1485	2.1572	1.0944	1.0950	1.0951
H9	2.1718	3.0613	1.0961	2.7995	2.8150	3.5738	3.6603	4.8268		1.7678	1.7682	2.5320	3.7389	3.7289	2.5259	4.4078	3.2608	4.1998	3.3347	4.2786	5.5847	4.7131	5.4432
H10	2.1893	2.5063	1.0929	3.5007	2.7871	4.1479	2.9090	4.2768	1.7678		1.7552	3.7450	4.3166	3.8315	2.9919	5.1848	3.9068	4.3424	2.2849	3.2620	4.7696	4.4586	5.0372
H11	2.1902	2.4945	1.0931	2.8004	3.5021	2.8602	4.1782	5.6198	1.7682	1.7552		3.0621	3.8315	4.3202	3.7351	3.8623	2.3157	3.1653	3.8616	4.3697	6.2626	5.8151	6.1788
H12	2.1569	3.0460	2.7240	1.0988	2.8410	2.1580	4.3224	5.3266	2.5320	3.7450	3.0621		1.7558	3.0010	2.7498	2.5266	2.5094	3.0745	4.6405	4.7567	6.3268	5.3181	5.4519
H13	2.1557	2.5344	3.4690	1.0973	2.6443	2.1467	4.0156	4.9614	3.7389	4.3166	3.8315	1.7558		2.2610	3.0966	2.4568	3.0738	2.5344	4.6672	4.1255	5.9393	5.2459	4.7992
H14	2.1614	2.5687	3.4682	2.6251	1.0984	4.0339	2.1423	2.7425	3.7289	3.8315	4.3202	3.0010	2.2610		1.7572	4.6336	4.7139	4.2327	3.0555	2.4998	3.7572	3.0866	2.5657
H15	2.1615	3.0470	2.6990	2.8811	1.0994	4.3405	2.1548	2.7867	2.5259	2.9919	3.7351	2.7498	3.0966	1.7572		5.0293	4.6618	4.8207	2.5033	3.0565	3.7872	2.5995	3.1644
H16	3.5340	3.7349	4.1638	2.1802	4.7007	1.0941	6.0166	7.1980	4.4078	5.1848	3.8623	2.5266	2.4568	4.6336	5.0293		1.7589	1.7658	6.3927	6.0334	8.1196	7.4541	7.1753
H17	2.9201	3.1458	2.9310	2.1897	4.3715	1.0936	5.5047	6.8677	3.2608	3.9068	2.3157	2.5094	3.0738	4.7139	4.6618	1.7589		1.7661	5.5870	5.5693	7.6890	7.0997	7.1082
H18	2.8299	2.5279	3.5368	2.1739	4.1746	1.0952	5.1684	6.5045	4.1998	4.3424	3.1653	3.0745	2.5344	4.2327	4.8207	1.7658	1.7661		5.4985	4.9290	7.2773	6.9730	6.5513
H19	2.8587	3.0292	2.9183	4.3264	2.1643	5.4282	1.0962	2.1485	3.3347	2.2849	3.8616	4.6405	4.6672	3.0555	2.5033	6.3927	5.5870	5.4985		1.7552	2.4889	2.5218	3.0676
H20	2.8091	2.4843	3.5903	4.1154	2.1514	5.1291	1.0976	2.1572	4.2786	3.2620	4.3697	4.7567	4.1255	2.4998	3.0565	6.0334	5.5693	4.9290	1.7552		2.5151	3.0756	2.5127
H21	4.7767	4.8338	5.2834	6.0111	3.5094	7.2857	2.1858	1.0944	5.5847	4.7696	6.2626	6.3268	5.9393	3.7572	3.7872	8.1196	7.6890	7.2773	2.4889	2.5151		1.7661	1.7662
H22	4.2740	4.7237	4.7354	5.2862	2.8137	6.7225	2.1757	1.0950	4.7131	4.4586	5.8151	5.3181	5.2459	3.0866	2.5995	7.4541	7.0997	6.9730	2.5218	3.0756	1.7661		1.7657
H23	4.2594	4.4042	5.1920	5.1419	2.8256	6.5070	2.1747	1.0951	5.4432	5.0372	6.1788	5.4519	4.7992	2.5657	3.1644	7.1753	7.1082	6.5513	3.0676	2.5127	1.7662	1.7657

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	110.362	C1	C3	H10	111.949
C1	C3	H11	112.014	C1	C4	C6	115.330
C1	C4	H12	108.495	C1	C4	H13	108.494
C1	C5	C7	115.659	C1	C5	H14	108.838
C1	C5	H15	108.787	H2	C1	C3	107.811
H2	C1	C4	107.343	H2	C1	C5	107.486
C3	C1	C4	111.463	C3	C1	C5	111.526
C4	C1	C5	110.985	C4	C6	H16	111.410
C4	C6	H17	112.215	C4	C6	H18	110.846
C5	C7	C8	113.289	C5	C7	H19	109.872
C5	C7	H20	108.781	C6	C4	H12	109.377
C6	C4	H13	108.588	C7	C5	H14	108.034
C7	C5	H15	108.938	C7	C8	H21	111.958
C7	C8	H22	111.104	C7	C8	H23	111.022
C8	C7	H19	108.897	C8	C7	H20	109.489
H9	C3	H10	107.728	H9	C3	H11	107.747
H10	C3	H11	106.821	H12	C4	H13	106.169
H14	C5	H15	106.174	H16	C6	H17	107.025
H16	C6	H18	107.521	H17	C6	H18	107.590
H19	C7	H20	106.274	H21	C8	H22	107.542
H21	C8	H23	107.548	H22	C8	H23	107.457

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	H	0.117
3	C	-0.295
4	C	-0.232
5	C	-0.212
6	C	-0.320
7	C	-0.242
8	C	-0.316
9	H	0.111
10	H	0.116
11	H	0.120
12	H	0.113
13	H	0.117
14	H	0.112
15	H	0.110
16	H	0.119
17	H	0.117
18	H	0.112
19	H	0.116
20	H	0.114
21	H	0.117
22	H	0.112
23	H	0.112

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

	x	y	z	Total
	-0.003	-0.015	-0.073	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.264	0.376	-0.232
y	0.376	-48.666	0.283
z	-0.232	0.283	-48.291

Traceless
	x	y	z
x	-0.786	0.376	-0.232
y	0.376	0.112	0.283
z	-0.232	0.283	0.674

Polar
3z²-r²	1.348
x²-y²	-0.598
xy	0.376
xz	-0.232
yz	0.283

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

	x	y	z
x	14.219	-0.000	0.042
y	-0.000	11.505	-0.072
z	0.042	-0.072	10.824

<r²> (average value of r²) Å²

<r²>	360.695
(<r²>)^1/2	18.992

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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