CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-49.117576
Energy at 298.15K	-49.134624
Nuclear repulsion energy	182.915398

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3021	63.47
2	A	3113	3015	226.46
3	A	3108	3010	66.88
4	A	3107	3009	193.75
5	A	3105	3007	9.66
6	A	3103	3004	36.23
7	A	3076	2979	41.60
8	A	3058	2962	28.34
9	A	3042	2946	6.66
10	A	3028	2932	20.74
11	A	3025	2929	36.81
12	A	3023	2928	37.24
13	A	3020	2925	122.27
14	A	3012	2917	62.64
15	A	3000	2905	13.67
16	A	2998	2903	7.62
17	A	1527	1479	11.60
18	A	1521	1472	19.52
19	A	1518	1470	2.67
20	A	1512	1464	3.74
21	A	1510	1462	5.75
22	A	1508	1461	13.02
23	A	1506	1459	1.43
24	A	1503	1455	0.12
25	A	1492	1444	0.31
26	A	1428	1383	13.49
27	A	1424	1379	4.28
28	A	1422	1377	8.09
29	A	1392	1348	0.92
30	A	1381	1337	0.43
31	A	1371	1328	1.13
32	A	1338	1296	0.18
33	A	1320	1279	0.55
34	A	1302	1261	0.25
35	A	1287	1246	0.26
36	A	1256	1217	1.23
37	A	1196	1158	0.37
38	A	1180	1143	5.83
39	A	1171	1134	0.75
40	A	1098	1063	4.56
41	A	1066	1032	2.93
42	A	1048	1014	0.66
43	A	1036	1004	1.68
44	A	1000	968	6.95
45	A	977	946	5.72
46	A	941	911	3.87
47	A	881	853	2.32
48	A	867	840	1.32
49	A	820	794	1.14
50	A	773	748	6.37
51	A	742	718	5.00
52	A	496	480	0.42
53	A	431	417	0.26
54	A	369	357	0.15
55	A	315	305	0.04
56	A	292	283	0.00
57	A	249	241	0.05
58	A	230	223	0.01
59	A	206	199	0.00
60	A	150	146	0.03
61	A	102	98	0.00
62	A	75	72	0.00
63	A	56	54	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47608.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 46103.8 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 B3LYP/CEP-31G

A	B	C
0.18684	0.03528	0.03183

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.580	0.138	-0.216
H2	-0.600	0.108	-1.325
C3	-0.778	1.617	0.236
C4	-1.734	-0.777	0.310
C5	0.801	-0.420	0.260
C6	-3.137	-0.451	-0.282
C7	2.045	0.258	-0.388
C8	3.375	-0.423	0.047
H9	-0.763	1.689	1.340
H10	0.019	2.272	-0.156
H11	-1.741	2.025	-0.116
H12	-1.773	-0.709	1.415
H13	-1.486	-1.829	0.069
H14	0.841	-1.505	0.032
H15	0.868	-0.330	1.363
H16	-3.890	-1.181	0.065
H17	-3.486	0.553	0.016
H18	-3.115	-0.487	-1.387
H19	2.081	1.328	-0.114
H20	1.950	0.216	-1.491
H21	4.250	0.064	-0.420
H22	3.504	-0.372	1.144
H23	3.386	-1.490	-0.242

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		1.1097	1.5588	1.5640	1.5635	2.6245	2.6334	4.0035	2.2044	2.2172	2.2177	2.1913	2.1843	2.1863	2.1925	3.5743	2.9451	2.8619	2.9166	2.8346	4.8354	4.3349	4.2872
H2	1.1097		2.1781	2.1780	2.1798	2.7995	2.8098	4.2384	3.1030	2.5361	2.5373	3.0908	2.5457	2.5531	3.0934	3.7974	3.2141	2.5858	3.1843	2.5578	4.9341	4.8134	4.4284
C3	1.5588	2.1781		2.5787	2.5774	3.1793	3.1945	4.6308	1.1068	1.1036	1.1037	2.7915	3.5218	3.5223	2.7870	4.1886	2.9184	3.5390	2.8943	3.5195	5.3033	4.8079	5.2171
C4	1.5640	2.1780	2.5787		2.5607	1.5565	3.9801	5.1288	2.8432	3.5478	2.8340	1.1079	1.1076	2.6909	2.8425	2.2068	2.2191	2.2070	4.3779	4.2198	6.0876	5.3202	5.1991
C5	1.5635	2.1798	2.5774	2.5607		3.9747	1.5579	2.5833	2.8392	2.8341	3.5471	2.8362	2.6928	1.1087	1.1089	4.7561	4.4032	4.2488	2.1989	2.1887	3.5491	2.8449	2.8423
C6	2.6245	2.7995	3.1793	1.5565	3.9747		5.2310	6.5203	3.5838	4.1701	2.8471	2.1922	2.1785	4.1270	4.3307	1.1050	1.1042	1.1061	5.5150	5.2712	7.4063	6.7928	6.6049
C7	2.6334	2.8098	3.1945	3.9801	1.5579	5.2310		1.5562	3.5943	2.8662	4.1870	4.3318	4.1270	2.1752	2.1900	6.1237	5.5542	5.3087	1.1056	1.1077	2.2142	2.2074	2.2077
C8	4.0035	4.2384	4.6308	5.1288	2.5833	6.5203	1.5562		4.8225	4.3089	5.6740	5.3348	5.0608	2.7555	2.8334	7.3048	6.9309	6.6474	2.1835	2.1915	1.1048	1.1058	1.1060
H9	2.2044	3.1030	1.1068	2.8432	2.8392	3.5838	3.5943	4.8225		1.7863	1.7863	2.6032	3.8096	3.8056	2.5950	4.4319	3.2343	4.2078	3.2143	4.1888	5.5563	4.7428	5.4610
H10	2.2172	2.5361	1.1036	3.5478	2.8341	4.1701	2.8662	4.3089	1.7863		1.7778	3.8169	4.3743	3.8696	3.1299	5.2207	3.9083	4.3535	2.2677	3.1206	4.7801	4.5635	5.0493
H11	2.2177	2.5373	1.1037	2.8340	3.5471	2.8471	4.1870	5.6740	1.7863	1.7778		3.1341	3.8668	4.3758	3.8129	3.8642	2.2872	3.1328	3.8847	4.3345	6.3115	5.9030	6.2174
H12	2.1913	3.0908	2.7915	1.1079	2.8362	2.1922	4.3318	5.3348	2.6032	3.8169	3.1341		1.7744	3.0627	2.6685	2.5549	2.5468	3.1150	4.6197	4.8130	6.3442	5.2952	5.4746
H13	2.1843	2.5457	3.5218	1.1076	2.6928	2.1785	4.1270	5.0608	3.8096	4.3743	3.8668	1.7744		2.3501	3.0761	2.4895	3.1109	2.5640	4.7669	4.2924	6.0606	5.3089	4.8936
H14	2.1863	2.5531	3.5223	2.6909	1.1087	4.1270	2.1752	2.7555	3.8056	3.8696	4.3758	3.0627	2.3501		1.7754	4.7423	4.7920	4.3246	3.0956	2.5515	3.7799	3.1004	2.5594
H15	2.1925	3.0934	2.7870	2.8425	1.1089	4.3307	2.1900	2.8334	2.5950	3.1299	3.8129	2.6685	3.0761	1.7754		5.0046	4.6424	4.8426	2.5301	3.1005	3.8440	2.6460	3.2037
H16	3.5743	3.7974	4.1886	2.2068	4.7561	1.1050	6.1237	7.3048	4.4319	5.2207	3.8642	2.5549	2.4895	4.7423	5.0046		1.7813	1.7861	6.4791	6.2035	8.2494	7.5164	7.2888
H17	2.9451	3.2141	2.9184	2.2191	4.4032	1.1042	5.5542	6.9309	3.2343	3.9083	2.2872	2.5468	3.1109	4.7920	4.6424	1.7813		1.7858	5.6225	5.6520	7.7647	7.1414	7.1743
H18	2.8619	2.5858	3.5390	2.2070	4.2488	1.1061	5.3087	6.6474	4.2078	4.3535	3.1328	3.1150	2.5640	4.3246	4.8426	1.7861	1.7858		5.6493	5.1153	7.4494	7.0879	6.6769
H19	2.9166	3.1843	2.8943	4.3779	2.1989	5.5150	1.1056	2.1835	3.2143	2.2677	3.8847	4.6197	4.7669	3.0956	2.5301	6.4791	5.6225	5.6493		1.7746	2.5298	2.5494	3.1085
H20	2.8346	2.5578	3.5195	4.2198	2.1887	5.2712	1.1077	2.1915	4.1888	3.1206	4.3345	4.8130	4.2924	2.5515	3.1005	6.2035	5.6520	5.1153	1.7746		2.5416	3.1148	2.5554
H21	4.8354	4.9341	5.3033	6.0876	3.5491	7.4063	2.2142	1.1048	5.5563	4.7801	6.3115	6.3442	6.0606	3.7799	3.8440	8.2494	7.7647	7.4494	2.5298	2.5416		1.7868	1.7873
H22	4.3349	4.8134	4.8079	5.3202	2.8449	6.7928	2.2074	1.1058	4.7428	4.5635	5.9030	5.2952	5.3089	3.1004	2.6460	7.5164	7.1414	7.0879	2.5494	3.1148	1.7868		1.7851
H23	4.2872	4.4284	5.2171	5.1991	2.8423	6.6049	2.2077	1.1060	5.4610	5.0493	6.2174	5.4746	4.8936	2.5594	3.2037	7.2888	7.1743	6.6769	3.1085	2.5554	1.7873	1.7851

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	110.427	C1	C3	H10	111.632
C1	C3	H11	111.663	C1	C4	C6	114.501
C1	C4	H12	108.997	C1	C4	H13	108.482
C1	C5	C7	115.057	C1	C5	H14	108.602
C1	C5	H15	109.065	H2	C1	C3	108.241
H2	C1	C4	107.886	H2	C1	C5	108.054
C3	C1	C4	111.335	C3	C1	C5	111.270
C4	C1	C5	109.922	C4	C6	H16	110.888
C4	C6	H17	111.909	C4	C6	H18	110.835
C5	C7	C8	112.105	C5	C7	H19	110.137
C5	C7	H20	109.224	C6	C4	H12	109.579
C6	C4	H13	108.540	C7	C5	H14	108.134
C7	C5	H15	109.256	C7	C8	H21	111.498
C7	C8	H22	110.904	C7	C8	H23	110.917
C8	C7	H19	109.060	C8	C7	H20	109.559
H9	C3	H10	107.820	H9	C3	H11	107.819
H10	C3	H11	107.299	H12	C4	H13	106.429
H14	C5	H15	106.375	H16	C6	H17	107.475
H16	C6	H18	107.762	H17	C6	H18	107.793
H19	C7	H20	106.603	H21	C8	H22	107.851
H21	C8	H23	107.884	H22	C8	H23	107.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	0.066
2	H	0.107
3	C	-0.583
4	C	-0.226
5	C	-0.336
6	C	-0.414
7	C	-0.142
8	C	-0.418
9	H	0.131
10	H	0.158
11	H	0.156
12	H	0.113
13	H	0.119
14	H	0.109
15	H	0.109
16	H	0.159
17	H	0.130
18	H	0.130
19	H	0.109
20	H	0.110
21	H	0.163
22	H	0.127
23	H	0.123

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

	x	y	z	Total
	0.008	-0.062	-0.052	0.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.090	0.357	-0.242
y	0.357	-47.973	0.338
z	-0.242	0.338	-47.201

Traceless
	x	y	z
x	-1.502	0.357	-0.242
y	0.357	0.172	0.338
z	-0.242	0.338	1.330

Polar
3z²-r²	2.660
x²-y²	-1.117
xy	0.357
xz	-0.242
yz	0.338

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

	x	y	z
x	13.400	-0.037	0.088
y	-0.037	10.375	-0.017
z	0.088	-0.017	9.597

<r²> (average value of r²) Å²

<r²>	302.837
(<r²>)^1/2	17.402

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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