CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-49.212441
Energy at 298.15K	-49.229487
Nuclear repulsion energy	183.935856

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	2996	46.94
2	A	3082	2988	111.96
3	A	3075	2981	50.93
4	A	3073	2979	78.00
5	A	3073	2979	101.88
6	A	3071	2977	30.79
7	A	3042	2949	39.26
8	A	3026	2934	33.18
9	A	3011	2918	18.21
10	A	3010	2918	10.51
11	A	3007	2915	50.62
12	A	3005	2913	53.39
13	A	2999	2908	59.78
14	A	2992	2900	38.64
15	A	2978	2887	11.10
16	A	2966	2875	9.37
17	A	1527	1481	8.01
18	A	1521	1474	10.06
19	A	1518	1472	1.74
20	A	1510	1464	3.40
21	A	1509	1463	2.98
22	A	1508	1462	9.05
23	A	1503	1457	0.98
24	A	1498	1452	0.02
25	A	1487	1441	0.22
26	A	1423	1380	7.58
27	A	1420	1377	2.15
28	A	1417	1373	1.70
29	A	1396	1353	0.61
30	A	1380	1338	0.74
31	A	1375	1333	2.17
32	A	1333	1292	0.04
33	A	1324	1283	1.17
34	A	1298	1258	1.31
35	A	1283	1244	0.69
36	A	1252	1214	3.02
37	A	1190	1154	0.03
38	A	1167	1131	6.05
39	A	1158	1123	0.23
40	A	1076	1044	1.85
41	A	1048	1016	0.22
42	A	1032	1000	0.14
43	A	1019	988	0.43
44	A	987	957	3.24
45	A	964	934	2.45
46	A	927	899	1.84
47	A	871	845	0.96
48	A	860	833	0.53
49	A	811	786	0.19
50	A	764	741	2.52
51	A	733	711	1.71
52	A	494	479	0.09
53	A	428	415	0.13
54	A	368	356	0.11
55	A	313	304	0.03
56	A	291	282	0.00
57	A	255	247	0.01
58	A	236	229	0.01
59	A	209	202	0.01
60	A	150	145	0.01
61	A	102	98	0.01
62	A	75	73	0.00
63	A	60	58	0.03

Unscaled Zero Point Vibrational Energy (zpe) 47283.9 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 45837.0 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 B3LYP/CEP-121G*

A	B	C
0.18861	0.03567	0.03213

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.142	-0.209
H2	-0.594	0.111	-1.313
C3	-0.776	1.613	0.229
C4	-1.723	-0.771	0.303
C5	0.795	-0.416	0.256
C6	-3.120	-0.456	-0.277
C7	2.037	0.260	-0.370
C8	3.357	-0.427	0.040
H9	-0.761	1.698	1.326
H10	0.012	2.266	-0.166
H11	-1.734	2.016	-0.123
H12	-1.763	-0.716	1.403
H13	-1.472	-1.815	0.060
H14	0.833	-1.492	0.021
H15	0.859	-0.344	1.355
H16	-3.860	-1.192	0.067
H17	-3.483	0.535	0.024
H18	-3.109	-0.486	-1.376
H19	2.080	1.319	-0.080
H20	1.942	0.245	-1.468
H21	4.225	0.068	-0.415
H22	3.495	-0.406	1.130
H23	3.372	-1.481	-0.274

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		1.1043	1.5477	1.5529	1.5528	2.6141	2.6209	3.9828	2.1935	2.2043	2.2044	2.1778	2.1689	2.1702	2.1785	3.5546	2.9417	2.8581	2.9088	2.8178	4.8071	4.3211	4.2694
H2	1.1043		2.1602	2.1597	2.1612	2.7888	2.7983	4.2109	3.0838	2.5154	2.5193	3.0702	2.5227	2.5264	3.0722	3.7770	3.2113	2.5856	3.1830	2.5446	4.9024	4.7909	4.3975
C3	1.5477	2.1602		2.5668	2.5671	3.1676	3.1782	4.6138	1.1006	1.0969	1.0969	2.7892	3.5022	3.5036	2.7886	4.1718	2.9206	3.5249	2.8880	3.4843	5.2743	4.8097	5.1992
C4	1.5529	2.1597	2.5668		2.5440	1.5452	3.9565	5.0991	2.8408	3.5293	2.8198	1.1021	1.1009	2.6708	2.8213	2.1903	2.2087	2.1953	4.3570	4.1959	6.0505	5.2961	5.1766
C5	1.5528	2.1612	2.5671	2.5440		3.9522	1.5463	2.5712	2.8352	2.8261	3.5298	2.8193	2.6711	1.1019	1.1032	4.7231	4.3887	4.2323	2.1855	2.1738	3.5286	2.8374	2.8377
C6	2.6141	2.7888	3.1676	1.5452	3.9522		5.2074	6.4856	3.5744	4.1515	2.8388	2.1758	2.1629	4.0975	4.3030	1.0982	1.0973	1.0994	5.4989	5.2480	7.3658	6.7636	6.5726
C7	2.6209	2.7983	3.1782	3.9565	1.5463	5.2074		1.5445	3.5739	2.8571	4.1669	4.3050	4.0988	2.1615	2.1747	6.0882	5.5402	5.2957	1.0990	1.1015	2.1977	2.1957	2.1960
C8	3.9828	4.2109	4.6138	5.0991	2.5712	6.4856	1.5445		4.8101	4.2998	5.6499	5.3064	5.0245	2.7399	2.8247	7.2576	6.9074	6.6195	2.1672	2.1739	1.0983	1.0991	1.0990
H9	2.1935	3.0838	1.1006	2.8408	2.8352	3.5744	3.5739	4.8101		1.7736	1.7735	2.6152	3.8013	3.7978	2.6075	4.4204	3.2332	4.1934	3.1927	4.1503	5.5277	4.7522	5.4543
H10	2.2043	2.5154	1.0969	3.5293	2.8261	4.1515	2.8571	4.2998	1.7736		1.7645	3.8086	4.3482	3.8511	3.1378	5.1965	3.9048	4.3337	2.2761	3.0830	4.7586	4.5770	5.0335
H11	2.2044	2.5193	1.0969	2.8198	3.5298	2.8388	4.1669	5.6499	1.7735	1.7645		3.1298	3.8446	4.3494	3.8056	3.8532	2.2966	3.1185	3.8776	4.2969	6.2766	5.8974	6.1904
H12	2.1778	3.0702	2.7892	1.1021	2.8193	2.1758	4.3050	5.3064	2.6152	3.8086	3.1298		1.7594	3.0414	2.6487	2.5318	2.5346	3.0964	4.5946	4.7846	6.3071	5.2740	5.4555
H13	2.1689	2.5227	3.5022	1.1009	2.6711	2.1629	4.0988	5.0245	3.8013	4.3482	3.8446	1.7594		2.3274	3.0454	2.4680	3.0930	2.5508	4.7392	4.2700	6.0191	5.2724	4.8666
H14	2.1702	2.5264	3.5036	2.6708	1.1019	4.0975	2.1615	2.7399	3.7978	3.8511	4.3494	3.0414	2.3274		1.7607	4.7023	4.7677	4.3008	3.0773	2.5422	3.7596	3.0818	2.5561
H15	2.1785	3.0722	2.7886	2.8213	1.1032	4.3030	2.1747	2.8247	2.6075	3.1378	3.8056	2.6487	3.0454	1.7607		4.9648	4.6257	4.8193	2.5136	3.0805	3.8258	2.6462	3.2033
H16	3.5546	3.7770	4.1718	2.1903	4.7231	1.0982	6.0882	7.2576	4.4204	5.1965	3.8532	2.5318	2.4680	4.7023	4.9648		1.7679	1.7726	6.4507	6.1712	8.1970	7.4727	7.2454
H17	2.9417	3.2113	2.9206	2.2087	4.3887	1.0973	5.5402	6.9074	3.2332	3.9048	2.2966	2.5346	3.0930	4.7677	4.6257	1.7679		1.7732	5.6189	5.6340	7.7347	7.1271	7.1509
H18	2.8581	2.5856	3.5249	2.1953	4.2323	1.0994	5.2957	6.6195	4.1934	4.3337	3.1185	3.0964	2.5508	4.3008	4.8193	1.7726	1.7732		5.6451	5.1047	7.4176	7.0637	6.6482
H19	2.9088	3.1830	2.8880	4.3570	2.1855	5.4989	1.0990	2.1672	3.1927	2.2761	3.8776	4.5946	4.7392	3.0773	2.5136	6.4507	5.6189	5.6451		1.7604	2.5059	2.5381	3.0896
H20	2.8178	2.5446	3.4843	4.1959	2.1738	5.2480	1.1015	2.1739	4.1503	3.0830	4.2969	4.7846	4.2700	2.5422	3.0805	6.1712	5.6340	5.1047	1.7604		2.5200	3.0952	2.5385
H21	4.8071	4.9024	5.2743	6.0505	3.5286	7.3658	2.1977	1.0983	5.5277	4.7586	6.2766	6.3071	6.0191	3.7596	3.8258	8.1970	7.7347	7.4176	2.5059	2.5200		1.7736	1.7741
H22	4.3211	4.7909	4.8097	5.2961	2.8374	6.7636	2.1957	1.0991	4.7522	4.5770	5.8974	5.2740	5.2724	3.0818	2.6462	7.4727	7.1271	7.0637	2.5381	3.0952	1.7736		1.7725
H23	4.2694	4.3975	5.1992	5.1766	2.8377	6.5726	2.1960	1.0990	5.4543	5.0335	6.1904	5.4555	4.8666	2.5561	3.2033	7.2454	7.1509	6.6482	3.0896	2.5385	1.7741	1.7725

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	110.707	C1	C3	H10	111.792
C1	C3	H11	111.793	C1	C4	C6	115.085
C1	C4	H12	109.040	C1	C4	H13	108.430
C1	C5	C7	115.492	C1	C5	H14	108.479
C1	C5	H15	109.044	H2	C1	C3	107.912
H2	C1	C4	107.537	H2	C1	C5	107.654
C3	C1	C4	111.753	C3	C1	C5	111.781
C4	C1	C5	110.003	C4	C6	H16	110.771
C4	C6	H17	112.300	C4	C6	H18	111.102
C5	C7	C8	112.586	C5	C7	H19	110.268
C5	C7	H20	109.210	C6	C4	H12	109.404
C6	C4	H13	108.488	C7	C5	H14	108.248
C7	C5	H15	109.188	C7	C8	H21	111.408
C7	C8	H22	111.197	C7	C8	H23	111.230
C8	C7	H19	108.971	C8	C7	H20	109.343
H9	C3	H10	107.626	H9	C3	H11	107.619
H10	C3	H11	107.086	H12	C4	H13	106.004
H14	C5	H15	105.967	H16	C6	H17	107.269
H16	C6	H18	107.534	H17	C6	H18	107.647
H19	C7	H20	106.260	H21	C8	H22	107.637
H21	C8	H23	107.686	H22	C8	H23	107.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.091
2	H	0.126
3	C	-0.620
4	C	-0.252
5	C	-0.321
6	C	-0.548
7	C	-0.245
8	C	-0.528
9	H	0.150
10	H	0.168
11	H	0.167
12	H	0.138
13	H	0.150
14	H	0.143
15	H	0.134
16	H	0.167
17	H	0.160
18	H	0.155
19	H	0.146
20	H	0.143
21	H	0.168
22	H	0.154
23	H	0.154

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

	x	y	z	Total
	0.004	-0.017	-0.073	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.129	0.426	-0.281
y	0.426	-49.194	0.313
z	-0.281	0.313	-48.604

Traceless
	x	y	z
x	-1.230	0.426	-0.281
y	0.426	0.173	0.313
z	-0.281	0.313	1.057

Polar
3z²-r²	2.114
x²-y²	-0.935
xy	0.426
xz	-0.281
yz	0.313

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

	x	y	z
x	14.840	0.018	0.036
y	0.018	11.997	-0.057
z	0.036	-0.057	11.282

<r²> (average value of r²) Å²

<r²>	300.994
(<r²>)^1/2	17.349

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

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

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