CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-276.475217
Energy at 298.15K	-276.492417
Nuclear repulsion energy	321.523453

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2996	35.16
2	A	3091	2988	75.83
3	A	3085	2982	44.45
4	A	3083	2981	25.42
5	A	3081	2979	86.95
6	A	3080	2978	35.15
7	A	3049	2948	34.21
8	A	3035	2934	26.58
9	A	3023	2922	23.63
10	A	3020	2920	31.11
11	A	3019	2919	23.05
12	A	3019	2918	36.82
13	A	3010	2910	41.09
14	A	3003	2903	29.94
15	A	2989	2889	9.09
16	A	2974	2875	7.02
17	A	1517	1467	9.27
18	A	1513	1462	9.55
19	A	1509	1459	3.06
20	A	1502	1452	3.77
21	A	1501	1451	3.42
22	A	1500	1450	10.26
23	A	1497	1447	1.21
24	A	1491	1442	0.04
25	A	1480	1431	0.22
26	A	1418	1371	9.22
27	A	1416	1369	2.23
28	A	1412	1366	3.01
29	A	1395	1349	0.79
30	A	1383	1337	0.14
31	A	1378	1333	1.90
32	A	1341	1297	0.16
33	A	1330	1286	0.78
34	A	1306	1263	0.53
35	A	1290	1247	0.33
36	A	1260	1219	1.82
37	A	1198	1159	0.02
38	A	1175	1136	5.32
39	A	1167	1128	0.31
40	A	1087	1051	2.48
41	A	1059	1024	0.46
42	A	1043	1008	0.23
43	A	1030	996	0.56
44	A	996	963	3.50
45	A	974	942	2.78
46	A	938	907	2.29
47	A	881	852	0.97
48	A	870	841	0.55
49	A	821	794	0.31
50	A	776	750	2.85
51	A	744	719	1.87
52	A	504	487	0.16
53	A	437	422	0.15
54	A	375	362	0.13
55	A	320	309	0.03
56	A	295	285	0.00
57	A	259	250	0.00
58	A	240	233	0.00
59	A	214	207	0.03
60	A	153	148	0.01
61	A	107	103	0.01
62	A	77	75	0.00
63	A	63	61	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47448.6 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 45873.3 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/6-311G**

A	B	C
0.19156	0.03615	0.03258

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.141	-0.207
H2	-0.590	0.111	-1.306
C3	-0.770	1.601	0.228
C4	-1.713	-0.767	0.298
C5	0.790	-0.416	0.251
C6	-3.099	-0.448	-0.272
C7	2.022	0.251	-0.373
C8	3.335	-0.417	0.045
H9	-0.758	1.683	1.321
H10	0.018	2.249	-0.163
H11	-1.722	2.003	-0.125
H12	-1.747	-0.717	1.394
H13	-1.462	-1.805	0.050
H14	0.823	-1.488	0.016
H15	0.855	-0.345	1.346
H16	-3.838	-1.178	0.073
H17	-3.454	0.540	0.031
H18	-3.092	-0.478	-1.366
H19	2.058	1.310	-0.097
H20	1.931	0.223	-1.466
H21	4.198	0.073	-0.414
H22	3.471	-0.378	1.131
H23	3.355	-1.471	-0.251

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		1.1001	1.5362	1.5420	1.5415	2.5953	2.6024	3.9557	2.1787	2.1901	2.1900	2.1626	2.1545	2.1563	2.1640	3.5324	2.9187	2.8412	2.8807	2.8035	4.7756	4.2903	4.2455
H2	1.1001		2.1462	2.1453	2.1466	2.7708	2.7777	4.1853	3.0663	2.5002	2.5013	3.0518	2.5036	2.5104	3.0542	3.7559	3.1895	2.5703	3.1485	2.5287	4.8709	4.7614	4.3796
C3	1.5362	2.1462		2.5492	2.5499	3.1426	3.1586	4.5781	1.0961	1.0924	1.0924	2.7726	3.4798	3.4817	2.7702	4.1422	2.8930	3.5005	2.8609	3.4729	5.2370	4.7658	5.1651
C4	1.5420	2.1453	2.5492		2.5276	1.5323	3.9289	5.0665	2.8212	3.5074	2.8017	1.0978	1.0963	2.6515	2.8051	2.1761	2.1933	2.1801	4.3228	4.1672	6.0125	5.2645	5.1458
C5	1.5415	2.1466	2.5499	2.5276		3.9244	1.5341	2.5537	2.8193	2.8060	3.5079	2.7986	2.6535	1.0974	1.0989	4.6935	4.3560	4.2054	2.1702	2.1582	3.5066	2.8218	2.8183
C6	2.5953	2.7708	3.1426	1.5323	3.9244		5.1700	6.4426	3.5443	4.1237	2.8156	2.1625	2.1500	4.0680	4.2733	1.0935	1.0929	1.0949	5.4515	5.2134	7.3173	6.7185	6.5348
C7	2.6024	2.7777	3.1586	3.9289	1.5341	5.1700		1.5320	3.5563	2.8379	4.1411	4.2737	4.0679	2.1481	2.1615	6.0482	5.4986	5.2601	1.0948	1.0971	2.1836	2.1809	2.1813
C8	3.9557	4.1853	4.5781	5.0665	2.5537	6.4426	1.5320		4.7743	4.2618	5.6094	5.2665	4.9943	2.7310	2.8017	7.2135	6.8567	6.5804	2.1536	2.1602	1.0935	1.0946	1.0945
H9	2.1787	3.0663	1.0961	2.8212	2.8193	3.5443	3.5563	4.7743		1.7673	1.7673	2.5970	3.7784	3.7758	2.5911	4.3851	3.2000	4.1638	3.1745	4.1385	5.4922	4.7081	5.4160
H10	2.1901	2.5002	1.0924	3.5074	2.8060	4.1237	2.8379	4.2618	1.7673		1.7575	3.7864	4.3209	3.8272	3.1155	5.1638	3.8745	4.3074	2.2468	3.0765	4.7198	4.5278	4.9986
H11	2.1900	2.5013	1.0924	2.8017	3.5079	2.8156	4.1411	5.6094	1.7673	1.7575		3.1158	3.8205	4.3225	3.7837	3.8252	2.2725	3.0937	3.8428	4.2790	6.2335	5.8492	6.1531
H12	2.1626	3.0518	2.7726	1.0978	2.7986	2.1625	4.2737	5.2665	2.5970	3.7864	3.1158		1.7521	3.0160	2.6284	2.5162	2.5207	3.0797	4.5616	4.7526	6.2637	5.2351	5.4130
H13	2.1545	2.5036	3.4798	1.0963	2.6535	2.1500	4.0679	4.9943	3.7784	4.3209	3.8205	1.7521		2.3075	3.0296	2.4570	3.0765	2.5338	4.7028	4.2335	5.9817	5.2478	4.8381
H14	2.1563	2.5104	3.4817	2.6515	1.0974	4.0680	2.1481	2.7310	3.7758	3.8272	4.3225	3.0160	2.3075		1.7535	4.6716	4.7336	4.2727	3.0606	2.5200	3.7432	3.0796	2.5459
H15	2.1640	3.0542	2.7702	2.8051	1.0989	4.2733	2.1615	2.8017	2.5911	3.1155	3.7837	2.6284	3.0296	1.7535		4.9331	4.5911	4.7901	2.5038	3.0635	3.8012	2.6250	3.1729
H16	3.5324	3.7559	4.1422	2.1761	4.6935	1.0935	6.0482	7.2135	4.3851	5.1638	3.8252	2.5162	2.4570	4.6716	4.9331		1.7606	1.7653	6.4013	6.1324	8.1472	7.4280	7.2060
H17	2.9187	3.1895	2.8930	2.1933	4.3560	1.0929	5.4986	6.8567	3.2000	3.8745	2.2725	2.5207	3.0765	4.7336	4.5911	1.7606		1.7663	5.5668	5.5981	7.6793	7.0715	7.1053
H18	2.8412	2.5703	3.5005	2.1801	4.2054	1.0949	5.2601	6.5804	4.1638	4.3074	3.0937	3.0797	2.5338	4.2727	4.7901	1.7653	1.7663		5.5968	5.0721	7.3721	7.0221	6.6172
H19	2.8807	3.1485	2.8609	4.3228	2.1702	5.4515	1.0948	2.1536	3.1745	2.2468	3.8428	4.5616	4.7028	3.0606	2.5038	6.4013	5.5668	5.5968		1.7527	2.4926	2.5210	3.0728
H20	2.8035	2.5287	3.4729	4.1672	2.1582	5.2134	1.0971	2.1602	4.1385	3.0765	4.2790	4.7526	4.2335	2.5200	3.0635	6.1324	5.5981	5.0721	1.7527		2.5038	3.0782	2.5246
H21	4.7756	4.8709	5.2370	6.0125	3.5066	7.3173	2.1836	1.0935	5.4922	4.7198	6.2335	6.2637	5.9817	3.7432	3.8012	8.1472	7.6793	7.3721	2.4926	2.5038		1.7661	1.7667
H22	4.2903	4.7614	4.7658	5.2645	2.8218	6.7185	2.1809	1.0946	4.7081	4.5278	5.8492	5.2351	5.2478	3.0796	2.6250	7.4280	7.0715	7.0221	2.5210	3.0782	1.7661		1.7655
H23	4.2455	4.3796	5.1651	5.1458	2.8183	6.5348	2.1813	1.0945	5.4160	4.9986	6.1531	5.4130	4.8381	2.5459	3.1729	7.2060	7.1053	6.6172	3.0728	2.5246	1.7667	1.7655

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	110.615	C1	C3	H10	111.749
C1	C3	H11	111.737	C1	C4	C6	115.173
C1	C4	H12	108.848	C1	C4	H13	108.315
C1	C5	C7	115.590	C1	C5	H14	108.421
C1	C5	H15	108.926	H2	C1	C3	107.858
H2	C1	C4	107.397	H2	C1	C5	107.526
C3	C1	C4	111.823	C3	C1	C5	111.896
C4	C1	C5	110.116	C4	C6	H16	110.833
C4	C6	H17	112.245	C4	C6	H18	111.070
C5	C7	C8	112.792	C5	C7	H19	110.164
C5	C7	H20	109.087	C6	C4	H12	109.502
C6	C4	H13	108.623	C7	C5	H14	108.290
C7	C5	H15	109.238	C7	C8	H21	111.452
C7	C8	H22	111.166	C7	C8	H23	111.204
C8	C7	H19	109.008	C8	C7	H20	109.389
H9	C3	H10	107.717	H9	C3	H11	107.713
H10	C3	H11	107.104	H12	C4	H13	105.981
H14	C5	H15	105.943	H16	C6	H17	107.266
H16	C6	H18	107.541	H17	C6	H18	107.671
H19	C7	H20	106.185	H21	C8	H22	107.638
H21	C8	H23	107.688	H22	C8	H23	107.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	H	0.103
3	C	-0.263
4	C	-0.207
5	C	-0.187
6	C	-0.286
7	C	-0.217
8	C	-0.290
9	H	0.099
10	H	0.105
11	H	0.105
12	H	0.101
13	H	0.103
14	H	0.099
15	H	0.098
16	H	0.106
17	H	0.103
18	H	0.100
19	H	0.107
20	H	0.102
21	H	0.105
22	H	0.101
23	H	0.101

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

	x	y	z	Total
	0.002	-0.013	-0.070	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.922	0.374	-0.245
y	0.374	-49.207	0.264
z	-0.245	0.264	-48.794

Traceless
	x	y	z
x	-0.921	0.374	-0.245
y	0.374	0.150	0.264
z	-0.245	0.264	0.771

Polar
3z²-r²	1.541
x²-y²	-0.714
xy	0.374
xz	-0.245
yz	0.264

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

	x	y	z
x	14.523	0.013	0.041
y	0.013	11.637	-0.080
z	0.041	-0.080	10.878

<r²> (average value of r²) Å²

<r²>	364.435
(<r²>)^1/2	19.090

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

using model chemistry: B3LYP/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: B3LYP/6-311G**

States and conformations

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