CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-276.500969
Energy at 298.15K	-276.518196
Nuclear repulsion energy	322.243886

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2995	32.47
2	A	3091	2987	68.11
3	A	3084	2981	42.05
4	A	3083	2980	19.71
5	A	3080	2977	75.10
6	A	3079	2976	39.10
7	A	3049	2947	31.08
8	A	3034	2933	27.06
9	A	3024	2923	24.48
10	A	3022	2921	32.97
11	A	3020	2919	42.28
12	A	3019	2918	15.02
13	A	3010	2909	38.37
14	A	3004	2904	27.03
15	A	2989	2889	8.73
16	A	2974	2874	6.44
17	A	1517	1467	8.89
18	A	1513	1463	7.17
19	A	1510	1459	3.15
20	A	1502	1452	2.90
21	A	1501	1451	3.00
22	A	1500	1450	9.13
23	A	1497	1447	1.20
24	A	1492	1442	0.00
25	A	1481	1431	0.19
26	A	1420	1372	7.01
27	A	1418	1370	2.26
28	A	1414	1367	2.82
29	A	1396	1349	0.70
30	A	1385	1338	0.25
31	A	1378	1332	2.06
32	A	1345	1300	0.12
33	A	1331	1287	0.72
34	A	1309	1265	0.58
35	A	1292	1249	0.42
36	A	1263	1221	1.94
37	A	1202	1162	0.02
38	A	1178	1138	5.28
39	A	1169	1130	0.25
40	A	1087	1051	2.06
41	A	1059	1024	0.31
42	A	1043	1009	0.16
43	A	1030	995	0.50
44	A	996	962	3.29
45	A	975	942	2.52
46	A	938	907	2.18
47	A	881	851	0.88
48	A	870	841	0.48
49	A	822	794	0.28
50	A	776	750	2.67
51	A	744	719	1.89
52	A	505	488	0.15
53	A	438	423	0.16
54	A	375	362	0.12
55	A	320	309	0.03
56	A	295	285	0.00
57	A	258	250	0.00
58	A	241	233	0.00
59	A	214	207	0.03
60	A	154	148	0.01
61	A	108	104	0.01
62	A	79	76	0.00
63	A	65	63	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47469.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 45883.5 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/cc-pVTZ

A	B	C
0.19212	0.03631	0.03273

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.142	-0.204
H2	-0.590	0.111	-1.301
C3	-0.768	1.599	0.228
C4	-1.709	-0.763	0.300
C5	0.788	-0.413	0.252
C6	-3.092	-0.451	-0.273
C7	2.017	0.248	-0.376
C8	3.327	-0.417	0.046
H9	-0.755	1.682	1.318
H10	0.017	2.246	-0.164
H11	-1.719	2.000	-0.124
H12	-1.746	-0.708	1.394
H13	-1.457	-1.799	0.060
H14	0.820	-1.484	0.023
H15	0.855	-0.337	1.343
H16	-3.829	-1.176	0.074
H17	-3.447	0.538	0.020
H18	-3.081	-0.488	-1.365
H19	2.053	1.306	-0.110
H20	1.926	0.211	-1.466
H21	4.188	0.068	-0.417
H22	3.463	-0.368	1.129
H23	3.346	-1.470	-0.240

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		1.0974	1.5328	1.5383	1.5379	2.5895	2.5967	3.9468	2.1737	2.1854	2.1852	2.1576	2.1496	2.1515	2.1589	3.5247	2.9109	2.8359	2.8729	2.7993	4.7653	4.2796	4.2364
H2	1.0974		2.1410	2.1401	2.1415	2.7620	2.7700	4.1763	3.0589	2.4941	2.4957	3.0445	2.5003	2.5068	3.0469	3.7464	3.1761	2.5630	3.1360	2.5237	4.8599	4.7500	4.3727
C3	1.5328	2.1410		2.5434	2.5441	3.1386	3.1541	4.5683	1.0936	1.0898	1.0899	2.7638	3.4716	3.4736	2.7620	4.1345	2.8888	3.4994	2.8562	3.4721	5.2275	4.7522	5.1541
C4	1.5383	2.1401	2.5434		2.5220	1.5288	3.9198	5.0549	2.8151	3.4994	2.7947	1.0953	1.0937	2.6441	2.8010	2.1714	2.1882	2.1752	4.3130	4.1574	5.9987	5.2529	5.1329
C5	1.5379	2.1415	2.5441	2.5220		3.9152	1.5304	2.5476	2.8124	2.7998	3.4998	2.7954	2.6454	1.0949	1.0964	4.6829	4.3465	4.1942	2.1652	2.1532	3.4986	2.8154	2.8109
C6	2.5895	2.7620	3.1386	1.5288	3.9152		5.1573	6.4270	3.5416	4.1165	2.8127	2.1574	2.1451	4.0561	4.2667	1.0910	1.0904	1.0924	5.4387	5.1998	7.2998	6.7033	6.5178
C7	2.5967	2.7700	3.1541	3.9198	1.5304	5.1573		1.5285	3.5514	2.8353	4.1342	4.2673	4.0559	2.1428	2.1561	6.0337	5.4860	5.2454	1.0922	1.0946	2.1790	2.1759	2.1763
C8	3.9468	4.1763	4.5683	5.0549	2.5476	6.4270	1.5285		4.7631	4.2535	5.5975	5.2577	4.9803	2.7256	2.7928	7.1965	6.8411	6.5627	2.1488	2.1553	1.0910	1.0921	1.0921
H9	2.1737	3.0589	1.0936	2.8151	2.8124	3.5416	3.5514	4.7631		1.7631	1.7631	2.5888	3.7681	3.7655	2.5828	4.3782	3.2004	4.1622	3.1723	4.1358	5.4819	4.6935	5.4020
H10	2.1854	2.4941	1.0898	3.4994	2.7998	4.1165	2.8353	4.2535	1.7631		1.7536	3.7761	4.3111	3.8196	3.1057	5.1533	3.8664	4.3033	2.2430	3.0795	4.7126	4.5142	4.9899
H11	2.1852	2.4957	1.0899	2.7947	3.4998	2.8127	4.1342	5.5975	1.7631	1.7536		3.1038	3.8124	4.3127	3.7734	3.8180	2.2681	3.0965	3.8350	4.2765	6.2220	5.8332	6.1406
H12	2.1576	3.0445	2.7638	1.0953	2.7954	2.1574	4.2673	5.2577	2.5888	3.7761	3.1038		1.7477	3.0106	2.6285	2.5095	2.5158	3.0725	4.5554	4.7445	6.2530	5.2271	5.4019
H13	2.1496	2.5003	3.4716	1.0937	2.6454	2.1451	4.0559	4.9803	3.7681	4.3111	3.8124	1.7477		2.2986	3.0222	2.4523	3.0695	2.5271	4.6897	4.2207	5.9652	5.2343	4.8235
H14	2.1515	2.5068	3.4736	2.6441	1.0949	4.0561	2.1428	2.7256	3.7655	3.8196	4.3127	3.0106	2.2986		1.7490	4.6588	4.7209	4.2584	3.0534	2.5128	3.7349	3.0749	2.5401
H15	2.1589	3.0469	2.7620	2.8010	1.0964	4.2667	2.1561	2.7928	2.5828	3.1057	3.7734	2.6285	3.0222	1.7490		4.9252	4.5853	4.7807	2.4993	3.0563	3.7909	2.6166	3.1613
H16	3.5247	3.7464	4.1345	2.1714	4.6829	1.0910	6.0337	7.1965	4.3782	5.1533	3.8180	2.5095	2.4523	4.6588	4.9252		1.7566	1.7613	6.3868	6.1167	8.1279	7.4119	7.1876
H17	2.9109	3.1761	2.8888	2.1882	4.3465	1.0904	5.4860	6.8411	3.2004	3.8664	2.2681	2.5158	3.0695	4.7209	4.5853	1.7566		1.7620	5.5547	5.5842	7.6620	7.0565	7.0880
H18	2.8359	2.5630	3.4994	2.1752	4.1942	1.0924	5.2454	6.5627	4.1622	4.3033	3.0965	3.0725	2.5271	4.2584	4.7807	1.7613	1.7620		5.5818	5.0570	7.3523	7.0044	6.5985
H19	2.8729	3.1360	2.8562	4.3130	2.1652	5.4387	1.0922	2.1488	3.1723	2.2430	3.8350	4.5554	4.6897	3.0534	2.4993	6.3868	5.5547	5.5818		1.7482	2.4876	2.5152	3.0658
H20	2.7993	2.5237	3.4721	4.1574	2.1532	5.1998	1.0946	2.1553	4.1358	3.0795	4.2765	4.7445	4.2207	2.5128	3.0563	6.1167	5.5842	5.0570	1.7482		2.4979	3.0711	2.5193
H21	4.7653	4.8599	5.2275	5.9987	3.4986	7.2998	2.1790	1.0910	5.4819	4.7126	6.2220	6.2530	5.9652	3.7349	3.7909	8.1279	7.6620	7.3523	2.4876	2.4979		1.7621	1.7627
H22	4.2796	4.7500	4.7522	5.2529	2.8154	6.7033	2.1759	1.0921	4.6935	4.5142	5.8332	5.2271	5.2343	3.0749	2.6166	7.4119	7.0565	7.0044	2.5152	3.0711	1.7621		1.7612
H23	4.2364	4.3727	5.1541	5.1329	2.8109	6.5178	2.1763	1.0921	5.4020	4.9899	6.1406	5.4019	4.8235	2.5401	3.1613	7.1876	7.0880	6.5985	3.0658	2.5193	1.7627	1.7612

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	110.601	C1	C3	H10	111.764
C1	C3	H11	111.744	C1	C4	C6	115.186
C1	C4	H12	108.855	C1	C4	H13	108.330
C1	C5	C7	115.628	C1	C5	H14	108.442
C1	C5	H15	108.926	H2	C1	C3	107.833
H2	C1	C4	107.391	H2	C1	C5	107.530
C3	C1	C4	111.821	C3	C1	C5	111.897
C4	C1	C5	110.142	C4	C6	H16	110.851
C4	C6	H17	112.245	C4	C6	H18	111.066
C5	C7	C8	112.785	C5	C7	H19	110.180
C5	C7	H20	109.097	C6	C4	H12	109.490
C6	C4	H13	108.619	C7	C5	H14	108.278
C7	C5	H15	109.215	C7	C8	H21	111.476
C7	C8	H22	111.161	C7	C8	H23	111.195
C8	C7	H19	109.018	C8	C7	H20	109.386
H9	C3	H10	107.704	H9	C3	H11	107.696
H10	C3	H11	107.127	H12	C4	H13	105.960
H14	C5	H15	105.913	H16	C6	H17	107.271
H16	C6	H18	107.538	H17	C6	H18	107.653
H19	C7	H20	106.158	H21	C8	H22	107.640
H21	C8	H23	107.695	H22	C8	H23	107.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.000
2	H	0.069
3	C	-0.312
4	C	-0.149
5	C	-0.137
6	C	-0.315
7	C	-0.159
8	C	-0.307
9	H	0.083
10	H	0.095
11	H	0.096
12	H	0.077
13	H	0.083
14	H	0.077
15	H	0.073
16	H	0.098
17	H	0.093
18	H	0.089
19	H	0.087
20	H	0.082
21	H	0.097
22	H	0.090
23	H	0.089

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

	x	y	z	Total
	0.001	-0.015	-0.074	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.081	0.401	-0.272
y	0.401	-49.236	0.300
z	-0.272	0.300	-48.715

Traceless
	x	y	z
x	-1.105	0.401	-0.272
y	0.401	0.162	0.300
z	-0.272	0.300	0.944

Polar
3z²-r²	1.888
x²-y²	-0.845
xy	0.401
xz	-0.272
yz	0.300

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

	x	y	z
x	15.258	-0.014	0.067
y	-0.014	12.157	-0.094
z	0.067	-0.094	11.303

<r²> (average value of r²) Å²

<r²>	362.965
(<r²>)^1/2	19.052

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

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