CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-276.413582
Energy at 298.15K	-276.431071
HF Energy	-276.413582
Nuclear repulsion energy	323.570782

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	2998	23.74
2	A	3128	2992	67.27
3	A	3122	2986	30.96
4	A	3119	2984	40.41
5	A	3116	2981	19.84
6	A	3115	2980	72.89
7	A	3087	2953	25.50
8	A	3074	2940	23.50
9	A	3057	2924	10.13
10	A	3049	2917	30.39
11	A	3045	2913	43.88
12	A	3043	2911	22.80
13	A	3043	2911	42.53
14	A	3033	2901	38.26
15	A	3019	2888	15.16
16	A	3012	2882	3.46
17	A	1528	1462	5.50
18	A	1521	1455	9.97
19	A	1515	1449	7.37
20	A	1512	1446	7.12
21	A	1508	1442	1.81
22	A	1504	1439	0.97
23	A	1502	1437	8.86
24	A	1497	1432	1.39
25	A	1481	1417	0.26
26	A	1424	1363	6.17
27	A	1422	1360	5.58
28	A	1415	1353	4.60
29	A	1406	1345	0.41
30	A	1390	1330	0.07
31	A	1383	1323	1.10
32	A	1348	1290	0.33
33	A	1334	1276	0.38
34	A	1309	1252	0.60
35	A	1291	1235	0.16
36	A	1267	1212	1.42
37	A	1208	1156	0.16
38	A	1189	1137	3.42
39	A	1182	1131	1.49
40	A	1105	1057	2.05
41	A	1075	1028	0.84
42	A	1057	1011	0.11
43	A	1051	1005	0.41
44	A	1010	966	3.75
45	A	974	932	2.99
46	A	954	912	1.95
47	A	899	860	0.97
48	A	883	844	0.65
49	A	833	797	0.07
50	A	775	741	3.53
51	A	758	725	1.19
52	A	510	488	0.15
53	A	444	425	0.14
54	A	385	368	0.12
55	A	335	320	0.02
56	A	314	300	0.00
57	A	281	269	0.00
58	A	265	254	0.00
59	A	227	217	0.03
60	A	158	151	0.01
61	A	126	121	0.01
62	A	96	92	0.01
63	A	70	67	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47957.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 45875.8 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.19758	0.03656	0.03305

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.156	-0.175
H2	-0.577	0.092	-1.271
C3	-0.786	1.619	0.210
C4	-1.711	-0.734	0.343
C5	0.793	-0.360	0.311
C6	-3.066	-0.506	-0.317
C7	2.008	0.178	-0.441
C8	3.325	-0.409	0.048
H9	-0.805	1.728	1.298
H10	0.006	2.262	-0.175
H11	-1.728	2.009	-0.179
H12	-1.804	-0.585	1.426
H13	-1.425	-1.781	0.202
H14	0.804	-1.453	0.236
H15	0.901	-0.124	1.377
H16	-3.806	-1.226	0.037
H17	-3.462	0.489	-0.110
H18	-2.992	-0.614	-1.401
H19	2.049	1.267	-0.349
H20	1.886	-0.036	-1.508
H21	4.180	0.001	-0.493
H22	3.477	-0.203	1.110
H23	3.342	-1.494	-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		1.0984	1.5283	1.5361	1.5367	2.5853	2.5924	3.9431	2.1665	2.1835	2.1843	2.1517	2.1507	2.1562	2.1568	3.5248	2.9114	2.8215	2.8512	2.8015	4.7644	4.2621	4.2476
H2	1.0984		2.1378	2.1387	2.1409	2.7319	2.7162	4.1496	3.0541	2.4999	2.4879	3.0390	2.5298	2.5629	3.0402	3.7252	3.1356	2.5197	3.0212	2.4773	4.8215	4.7110	4.3921
C3	1.5283	2.1378		2.5318	2.5340	3.1608	3.2106	4.5876	1.0935	1.0904	1.0906	2.7152	3.4602	3.4598	2.6922	4.1531	2.9225	3.5285	2.9115	3.5820	5.2708	4.7233	5.1789
C4	1.5361	2.1387	2.5318		2.5313	1.5245	3.9080	5.0548	2.7914	3.4915	2.7924	1.0963	1.0947	2.6178	2.8741	2.1746	2.1841	2.1682	4.3150	4.1045	5.9952	5.2708	5.1271
C5	1.5367	2.1409	2.5340	2.5313		3.9120	1.5267	2.5465	2.8080	2.7801	3.4934	2.8345	2.6367	1.0958	1.0969	4.6881	4.3594	4.1620	2.1589	2.1465	3.5003	2.8052	2.8176
C6	2.5853	2.7319	3.1608	1.5245	3.9120		5.1210	6.4021	3.5650	4.1374	2.8523	2.1527	2.1416	4.0224	4.3301	1.0916	1.0911	1.0926	5.4137	5.1144	7.2661	6.7035	6.4878
C7	2.5924	2.7162	3.2106	3.9080	1.5267	5.1210		1.5231	3.6518	2.9017	4.1681	4.3119	4.0048	2.1374	2.1494	6.0004	5.4890	5.1526	1.0936	1.0950	2.1805	2.1704	2.1692
C8	3.9431	4.1496	4.5876	5.0548	2.5465	6.4021	1.5231		4.8151	4.2663	5.6062	5.3135	4.9471	2.7351	2.7789	7.1782	6.8486	6.4848	2.1437	2.1524	1.0919	1.0925	1.0925
H9	2.1665	3.0541	1.0935	2.7914	2.8080	3.5650	3.6518	4.8151		1.7642	1.7646	2.5226	3.7283	3.7194	2.5190	4.3963	3.2527	4.1899	3.3271	4.2687	5.5714	4.7009	5.4293
H10	2.1835	2.4999	1.0904	3.4915	2.7801	4.1374	2.9017	4.2663	1.7642		1.7520	3.7340	4.3057	3.8221	2.9836	5.1717	3.8958	4.3318	2.2792	3.2543	4.7579	4.4472	5.0243
H11	2.1843	2.4879	1.0906	2.7924	3.4934	2.8523	4.1681	5.6062	1.7646	1.7520		3.0515	3.8214	4.3092	3.7258	3.8516	2.3075	3.1579	3.8527	4.3591	6.2477	5.8005	6.1629
H12	2.1517	3.0390	2.7152	1.0963	2.8345	2.1527	4.3119	5.3135	2.5226	3.7340	3.0515		1.7524	2.9946	2.7442	2.5202	2.5027	3.0667	4.6285	4.7452	6.3113	5.3039	5.4383
H13	2.1507	2.5298	3.4602	1.0947	2.6367	2.1416	4.0048	4.9471	3.7283	4.3057	3.8214	1.7524		2.2538	3.0884	2.4505	3.0663	2.5275	4.6549	4.1148	5.9231	5.2296	4.7844
H14	2.1562	2.5629	3.4598	2.6178	1.0958	4.0224	2.1374	2.7351	3.7194	3.8221	4.3092	2.9946	2.2538		1.7538	4.6205	4.7007	4.2189	3.0483	2.4941	3.7477	3.0773	2.5580
H15	2.1568	3.0402	2.6922	2.8741	1.0969	4.3301	2.1494	2.7789	2.5190	2.9836	3.7258	2.7442	3.0884	1.7538		5.0171	4.6504	4.8078	2.4962	3.0492	3.7768	2.5909	3.1560
H16	3.5248	3.7252	4.1531	2.1746	4.6881	1.0916	6.0004	7.1782	4.3963	5.1717	3.8516	2.5202	2.4505	4.6205	5.0171		1.7556	1.7622	6.3760	6.0167	8.0979	7.4329	7.1545
H17	2.9114	3.1356	2.9225	2.1841	4.3594	1.0911	5.4890	6.8486	3.2527	3.8958	2.3075	2.5027	3.0663	4.7007	4.6504	1.7556		1.7623	5.5714	5.5526	7.6679	7.0799	7.0876
H18	2.8215	2.5197	3.5285	2.1682	4.1620	1.0926	5.1526	6.4848	4.1899	4.3318	3.1579	3.0667	2.5275	4.2189	4.8078	1.7622	1.7623		5.4828	4.9131	7.2560	6.9518	6.5299
H19	2.8512	3.0212	2.9115	4.3150	2.1589	5.4137	1.0936	2.1437	3.3271	2.2792	3.8527	4.6285	4.6549	3.0483	2.4962	6.3760	5.5714	5.4828		1.7516	2.4830	2.5159	3.0603
H20	2.8015	2.4773	3.5820	4.1045	2.1465	5.1144	1.0950	2.1524	4.2687	3.2543	4.3591	4.7452	4.1148	2.4941	3.0492	6.0167	5.5526	4.9131	1.7516		2.5095	3.0684	2.5063
H21	4.7644	4.8215	5.2708	5.9952	3.5003	7.2661	2.1805	1.0919	5.5714	4.7579	6.2477	6.3113	5.9231	3.7477	3.7768	8.0979	7.6679	7.2560	2.4830	2.5095		1.7625	1.7626
H22	4.2621	4.7110	4.7233	5.2708	2.8052	6.7035	2.1704	1.0925	4.7009	4.4472	5.8005	5.3039	5.2296	3.0773	2.5909	7.4329	7.0799	6.9518	2.5159	3.0684	1.7625		1.7617
H23	4.2476	4.3921	5.1789	5.1271	2.8176	6.4878	2.1692	1.0925	5.4293	5.0243	6.1629	5.4383	4.7844	2.5580	3.1560	7.1545	7.0876	6.5299	3.0603	2.5063	1.7626	1.7617

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	110.351	C1	C3	H10	111.895
C1	C3	H11	111.954	C1	C4	C6	115.279
C1	C4	H12	108.498	C1	C4	H13	108.508
C1	C5	C7	115.609	C1	C5	H14	108.829
C1	C5	H15	108.815	H2	C1	C3	107.831
H2	C1	C4	107.386	H2	C1	C5	107.513
C3	C1	C4	111.421	C3	C1	C5	111.534
C4	C1	C5	110.935	C4	C6	H16	111.375
C4	C6	H17	112.177	C4	C6	H18	110.799
C5	C7	C8	113.226	C5	C7	H19	109.851
C5	C7	H20	108.796	C6	C4	H12	109.363
C6	C4	H13	108.585	C7	C5	H14	108.046
C7	C5	H15	108.916	C7	C8	H21	111.932
C7	C8	H22	111.088	C7	C8	H23	110.984
C8	C7	H19	108.911	C8	C7	H20	109.508
H9	C3	H10	107.762	H9	C3	H11	107.782
H10	C3	H11	106.886	H12	C4	H13	106.228
H14	C5	H15	106.224	H16	C6	H17	107.087
H16	C6	H18	107.562	H17	C6	H18	107.615
H19	C7	H20	106.317	H21	C8	H22	107.576
H21	C8	H23	107.588	H22	C8	H23	107.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.866
2	H	0.341
3	C	-1.258
4	C	-0.673
5	C	-0.601
6	C	-1.103
7	C	-0.438
8	C	-1.056
9	H	0.263
10	H	0.283
11	H	0.253
12	H	0.237
13	H	0.270
14	H	0.305
15	H	0.221
16	H	0.205
17	H	0.312
18	H	0.274
19	H	0.312
20	H	0.195
21	H	0.262
22	H	0.269
23	H	0.259

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

	x	y	z	Total
	-0.001	-0.021	-0.089	0.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.394	0.425	-0.273
y	0.425	-48.612	0.335
z	-0.273	0.335	-48.106

Traceless
	x	y	z
x	-1.034	0.425	-0.273
y	0.425	0.138	0.335
z	-0.273	0.335	0.897

Polar
3z²-r²	1.793
x²-y²	-0.781
xy	0.425
xz	-0.273
yz	0.335

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

	x	y	z
x	15.418	-0.060	0.092
y	-0.060	12.424	-0.122
z	0.092	-0.122	11.599

<r²> (average value of r²) Å²

<r²>	359.307
(<r²>)^1/2	18.955

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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