CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-276.316673
Energy at 298.15K	-276.334028
HF Energy	-276.316673
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	2994	26.73
2	A	3151	2989	66.38
3	A	3145	2983	32.98
4	A	3143	2981	42.28
5	A	3139	2977	30.37
6	A	3137	2975	65.59
7	A	3106	2946	36.08
8	A	3094	2934	23.25
9	A	3075	2916	9.18
10	A	3069	2911	27.89
11	A	3063	2906	20.68
12	A	3062	2904	41.34
13	A	3058	2900	47.51
14	A	3051	2894	34.08
15	A	3035	2879	17.16
16	A	3031	2875	4.51
17	A	1559	1479	6.30
18	A	1547	1467	12.56
19	A	1544	1464	1.90
20	A	1541	1462	7.07
21	A	1535	1456	6.39
22	A	1533	1454	2.36
23	A	1532	1453	2.41
24	A	1524	1446	0.30
25	A	1512	1434	0.17
26	A	1454	1379	9.12
27	A	1451	1376	2.48
28	A	1445	1371	3.67
29	A	1432	1358	0.47
30	A	1411	1339	0.10
31	A	1404	1332	1.41
32	A	1365	1295	0.33
33	A	1348	1279	0.56
34	A	1324	1256	0.70
35	A	1307	1240	0.32
36	A	1279	1213	2.45
37	A	1220	1157	0.09
38	A	1200	1138	4.52
39	A	1193	1132	1.28
40	A	1115	1058	2.61
41	A	1085	1029	1.36
42	A	1068	1013	0.10
43	A	1061	1006	0.56
44	A	1021	968	3.50
45	A	986	936	3.28
46	A	962	913	2.01
47	A	907	860	1.22
48	A	888	842	0.78
49	A	840	797	0.18
50	A	785	745	3.57
51	A	757	718	1.84
52	A	513	486	0.22
53	A	446	423	0.14
54	A	386	366	0.13
55	A	339	322	0.03
56	A	315	299	0.02
57	A	274	260	0.01
58	A	261	247	0.01
59	A	222	210	0.02
60	A	157	149	0.02
61	A	120	114	0.01
62	A	80	76	0.00
63	A	57	54	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48408.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 45915.7 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/6-31G*

A	B	C
0.19624	0.03635	0.03283

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.157	-0.176
H2	-0.580	0.095	-1.276
C3	-0.790	1.626	0.212
C4	-1.717	-0.738	0.342
C5	0.796	-0.361	0.310
C6	-3.080	-0.508	-0.316
C7	2.017	0.180	-0.442
C8	3.339	-0.411	0.049
H9	-0.809	1.735	1.303
H10	0.004	2.273	-0.173
H11	-1.734	2.019	-0.178
H12	-1.809	-0.595	1.429
H13	-1.433	-1.789	0.196
H14	0.809	-1.458	0.233
H15	0.904	-0.129	1.381
H16	-3.822	-1.232	0.037
H17	-3.480	0.489	-0.103
H18	-3.010	-0.611	-1.405
H19	2.061	1.273	-0.347
H20	1.897	-0.031	-1.513
H21	4.198	0.001	-0.493
H22	3.492	-0.207	1.115
H23	3.356	-1.500	-0.083

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		1.1023	1.5341	1.5423	1.5431	2.5968	2.6042	3.9596	2.1756	2.1932	2.1940	2.1608	2.1598	2.1655	2.1654	3.5397	2.9263	2.8356	2.8657	2.8150	4.7845	4.2807	4.2654
H2	1.1023		2.1450	2.1466	2.1493	2.7451	2.7292	4.1674	3.0654	2.5102	2.4978	3.0508	2.5388	2.5733	3.0519	3.7415	3.1530	2.5343	3.0368	2.4908	4.8426	4.7316	4.4111
C3	1.5341	2.1450		2.5425	2.5444	3.1737	3.2243	4.6067	1.0974	1.0944	1.0946	2.7300	3.4748	3.4742	2.7053	4.1703	2.9370	3.5422	2.9263	3.5968	5.2931	4.7443	5.2003
C4	1.5423	2.1466	2.5425		2.5421	1.5302	3.9250	5.0754	2.8047	3.5065	2.8056	1.1001	1.0988	2.6298	2.8851	2.1831	2.1932	2.1773	4.3352	4.1235	6.0197	5.2930	5.1481
C5	1.5431	2.1493	2.5444	2.5421		3.9290	1.5327	2.5564	2.8209	2.7931	3.5082	2.8452	2.6495	1.0999	1.1007	4.7076	4.3795	4.1828	2.1684	2.1551	3.5140	2.8173	2.8289
C6	2.5968	2.7451	3.1737	1.5302	3.9290		5.1447	6.4296	3.5790	4.1549	2.8658	2.1602	2.1486	4.0410	4.3468	1.0957	1.0950	1.0965	5.4401	5.1404	7.2977	6.7322	6.5160
C7	2.6042	2.7292	3.2243	3.9250	1.5327	5.1447		1.5286	3.6672	2.9163	4.1860	4.3291	4.0232	2.1446	2.1576	6.0266	5.5161	5.1799	1.0976	1.0990	2.1888	2.1788	2.1777
C8	3.9596	4.1674	4.6067	5.0754	2.5564	6.4296	1.5286		4.8356	4.2865	5.6295	5.3330	4.9687	2.7440	2.7893	7.2077	6.8795	6.5166	2.1509	2.1597	1.0959	1.0964	1.0964
H9	2.1756	3.0654	1.0974	2.8047	2.8209	3.5790	3.6672	4.8356		1.7693	1.7698	2.5391	3.7465	3.7366	2.5334	4.4146	3.2658	4.2056	3.3425	4.2862	5.5948	4.7226	5.4526
H10	2.1932	2.5102	1.0944	3.5065	2.7931	4.1549	2.9163	4.2865	1.7693		1.7568	3.7526	4.3245	3.8389	2.9997	5.1933	3.9147	4.3500	2.2935	3.2689	4.7806	4.4693	5.0474
H11	2.1940	2.4978	1.0946	2.8056	3.5082	2.8658	4.1860	5.6295	1.7698	1.7568		3.0696	3.8382	4.3279	3.7428	3.8698	2.3222	3.1702	3.8712	4.3780	6.2740	5.8257	6.1886
H12	2.1608	3.0508	2.7300	1.1001	2.8452	2.1602	4.3291	5.3330	2.5391	3.7526	3.0696		1.7573	3.0053	2.7537	2.5287	2.5130	3.0783	4.6499	4.7652	6.3353	5.3244	5.4576
H13	2.1598	2.5388	3.4748	1.0988	2.6495	2.1486	4.0232	4.9687	3.7465	4.3245	3.8382	1.7573		2.2666	3.1017	2.4583	3.0775	2.5378	4.6770	4.1346	5.9484	5.2534	4.8057
H14	2.1655	2.5733	3.4742	2.6298	1.0999	4.0410	2.1446	2.7440	3.7366	3.8389	4.3279	3.0053	2.2666		1.7585	4.6409	4.7226	4.2417	3.0599	2.5038	3.7603	3.0886	2.5667
H15	2.1654	3.0519	2.7053	2.8851	1.1007	4.3468	2.1576	2.7893	2.5334	2.9997	3.7428	2.7537	3.1017	1.7585		5.0358	4.6698	4.8290	2.5081	3.0610	3.7915	2.6022	3.1672
H16	3.5397	3.7415	4.1703	2.1831	4.7076	1.0957	6.0266	7.2077	4.4146	5.1933	3.8698	2.5287	2.4583	4.6409	5.0358		1.7609	1.7678	6.4054	6.0454	8.1315	7.4635	7.1840
H17	2.9263	3.1530	2.9370	2.1932	4.3795	1.0950	5.5161	6.8795	3.2658	3.9147	2.3222	2.5130	3.0775	4.7226	4.6698	1.7609		1.7679	5.6009	5.5824	7.7032	7.1115	7.1193
H18	2.8356	2.5343	3.5422	2.1773	4.1828	1.0965	5.1799	6.5166	4.2056	4.3500	3.1702	3.0783	2.5378	4.2417	4.8290	1.7678	1.7679		5.5121	4.9422	7.2916	6.9852	6.5627
H19	2.8657	3.0368	2.9263	4.3352	2.1684	5.4401	1.0976	2.1509	3.3425	2.2935	3.8712	4.6499	4.6770	3.0599	2.5081	6.4054	5.6009	5.5121		1.7568	2.4915	2.5253	3.0714
H20	2.8150	2.4908	3.5968	4.1235	2.1551	5.1404	1.0990	2.1597	4.2862	3.2689	4.3780	4.7652	4.1346	2.5038	3.0610	6.0454	5.5824	4.9422	1.7568		2.5178	3.0795	2.5162
H21	4.7845	4.8426	5.2931	6.0197	3.5140	7.2977	2.1888	1.0959	5.5948	4.7806	6.2740	6.3353	5.9484	3.7603	3.7915	8.1315	7.7032	7.2916	2.4915	2.5178		1.7683	1.7685
H22	4.2807	4.7316	4.7443	5.2930	2.8173	6.7322	2.1788	1.0964	4.7226	4.4693	5.8257	5.3244	5.2534	3.0886	2.6022	7.4635	7.1115	6.9852	2.5253	3.0795	1.7683		1.7675
H23	4.2654	4.4111	5.2003	5.1481	2.8289	6.5160	2.1777	1.0964	5.4526	5.0474	6.1886	5.4576	4.8057	2.5667	3.1672	7.1840	7.1193	6.5627	3.0714	2.5162	1.7685	1.7675

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	110.435	C1	C3	H10	112.022
C1	C3	H11	112.066	C1	C4	C6	115.386
C1	C4	H12	108.557	C1	C4	H13	108.556
C1	C5	C7	115.710	C1	C5	H14	108.881
C1	C5	H15	108.830	H2	C1	C3	107.769
H2	C1	C4	107.353	H2	C1	C5	107.505
C3	C1	C4	111.471	C3	C1	C5	111.558
C4	C1	C5	110.958	C4	C6	H16	111.408
C4	C6	H17	112.265	C4	C6	H18	110.896
C5	C7	C8	113.250	C5	C7	H19	109.952
C5	C7	H20	108.840	C6	C4	H12	109.334
C6	C4	H13	108.512	C7	C5	H14	107.977
C7	C5	H15	108.932	C7	C8	H21	111.965
C7	C8	H22	111.135	C7	C8	H23	111.042
C8	C7	H19	108.865	C8	C7	H20	109.469
H9	C3	H10	107.657	H9	C3	H11	107.683
H10	C3	H11	106.746	H12	C4	H13	106.098
H14	C5	H15	106.087	H16	C6	H17	106.989
H16	C6	H18	107.492	H17	C6	H18	107.549
H19	C7	H20	106.225	H21	C8	H22	107.525
H21	C8	H23	107.537	H22	C8	H23	107.423

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	H	0.136
3	C	-0.500
4	C	-0.289
5	C	-0.284
6	C	-0.501
7	C	-0.298
8	C	-0.494
9	H	0.154
10	H	0.163
11	H	0.163
12	H	0.146
13	H	0.150
14	H	0.144
15	H	0.142
16	H	0.164
17	H	0.163
18	H	0.159
19	H	0.153
20	H	0.151
21	H	0.163
22	H	0.160
23	H	0.159

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

	x	y	z	Total
	-0.003	-0.016	-0.052	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.474	0.311	-0.191
y	0.311	-47.889	0.230
z	-0.191	0.230	-47.486

Traceless
	x	y	z
x	-0.787	0.311	-0.191
y	0.311	0.091	0.230
z	-0.191	0.230	0.696

Polar
3z²-r²	1.393
x²-y²	-0.585
xy	0.311
xz	-0.191
yz	0.230

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

	x	y	z
x	12.960	0.047	-0.004
y	0.047	10.535	0.005
z	-0.004	0.005	9.994

<r²> (average value of r²) Å²

<r²>	360.929
(<r²>)^1/2	18.998

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

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