CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-276.084960
Energy at 298.15K	-276.101926
HF Energy	-276.084960
Nuclear repulsion energy	321.595948

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3008	26.83
2	A	3038	3001	55.25
3	A	3035	2999	29.80
4	A	3031	2994	33.77
5	A	3029	2993	24.01
6	A	3028	2992	54.05
7	A	2992	2956	32.44
8	A	2977	2941	22.65
9	A	2965	2929	28.02
10	A	2962	2926	49.29
11	A	2961	2925	24.90
12	A	2960	2924	8.34
13	A	2950	2914	35.84
14	A	2942	2906	31.90
15	A	2926	2891	12.44
16	A	2910	2875	7.50
17	A	1462	1444	8.72
18	A	1458	1440	9.76
19	A	1454	1437	3.71
20	A	1447	1430	4.96
21	A	1446	1429	2.46
22	A	1445	1428	9.84
23	A	1441	1424	0.82
24	A	1435	1417	0.03
25	A	1422	1405	0.24
26	A	1362	1346	9.42
27	A	1361	1345	1.92
28	A	1357	1341	3.78
29	A	1339	1323	0.83
30	A	1330	1314	0.49
31	A	1325	1309	1.63
32	A	1289	1274	0.21
33	A	1282	1266	0.66
34	A	1259	1243	0.56
35	A	1241	1226	0.24
36	A	1215	1200	1.80
37	A	1158	1144	0.02
38	A	1140	1127	2.69
39	A	1137	1124	2.49
40	A	1064	1051	1.77
41	A	1037	1024	0.89
42	A	1024	1011	0.11
43	A	1008	995	0.54
44	A	969	957	5.09
45	A	940	928	2.82
46	A	916	905	2.59
47	A	864	854	1.11
48	A	839	829	0.59
49	A	802	793	0.15
50	A	753	744	3.81
51	A	719	711	2.14
52	A	488	482	0.24
53	A	424	418	0.19
54	A	365	360	0.15
55	A	312	308	0.03
56	A	284	281	0.00
57	A	252	249	0.00
58	A	235	232	0.00
59	A	211	208	0.03
60	A	148	146	0.01
61	A	107	105	0.01
62	A	77	76	0.00
63	A	66	65	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46228.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 45668.6 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 PBEPBE/Def2TZVPP

A	B	C
0.19173	0.03627	0.03269

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.155	-0.173
H2	-0.581	0.089	-1.279
C3	-0.790	1.625	0.211
C4	-1.722	-0.738	0.344
C5	0.798	-0.363	0.312
C6	-3.083	-0.505	-0.319
C7	2.018	0.176	-0.443
C8	3.345	-0.407	0.047
H9	-0.807	1.736	1.308
H10	0.009	2.273	-0.178
H11	-1.740	2.018	-0.179
H12	-1.815	-0.591	1.436
H13	-1.433	-1.794	0.203
H14	0.808	-1.466	0.241
H15	0.907	-0.125	1.387
H16	-3.834	-1.226	0.036
H17	-3.479	0.500	-0.111
H18	-3.012	-0.613	-1.412
H19	2.056	1.275	-0.358
H20	1.895	-0.043	-1.519
H21	4.206	0.004	-0.502
H22	3.502	-0.193	1.116
H23	3.367	-1.501	-0.075

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		1.1082	1.5345	1.5432	1.5443	2.5977	2.6069	3.9655	2.1784	2.1966	2.1976	2.1638	2.1628	2.1699	2.1686	3.5468	2.9257	2.8406	2.8647	2.8192	4.7941	4.2897	4.2760
H2	1.1082		2.1500	2.1494	2.1532	2.7446	2.7319	4.1736	3.0746	2.5155	2.5045	3.0585	2.5432	2.5802	3.0601	3.7474	3.1512	2.5339	3.0343	2.4911	4.8505	4.7423	4.4231
C3	1.5345	2.1500		2.5434	2.5457	3.1739	3.2270	4.6101	1.1020	1.0994	1.0995	2.7314	3.4791	3.4794	2.7060	4.1749	2.9327	3.5470	2.9229	3.6032	5.3005	4.7484	5.2088
C4	1.5432	2.1494	2.5434		2.5477	1.5310	3.9304	5.0867	2.8084	3.5116	2.8051	1.1054	1.1044	2.6350	2.8937	2.1898	2.1965	2.1828	4.3380	4.1275	6.0342	5.3094	5.1630
C5	1.5443	2.1532	2.5457	2.5477		3.9336	1.5335	2.5616	2.8232	2.7942	3.5138	2.8529	2.6530	1.1054	1.1058	4.7199	4.3830	4.1893	2.1714	2.1583	3.5236	2.8268	2.8367
C6	2.5977	2.7446	3.1739	1.5310	3.9336		5.1478	6.4388	3.5842	4.1582	2.8616	2.1663	2.1573	4.0464	4.3550	1.1005	1.0998	1.1013	5.4380	5.1409	7.3087	6.7467	6.5304
C7	2.6069	2.7319	3.2270	3.9304	1.5335	5.1478		1.5298	3.6717	2.9163	4.1935	4.3374	4.0267	2.1515	2.1622	6.0376	5.5169	5.1834	1.1031	1.1045	2.1952	2.1839	2.1833
C8	3.9655	4.1736	4.6101	5.0867	2.5616	6.4388	1.5298		4.8395	4.2851	5.6379	5.3466	4.9781	2.7559	2.7963	7.2261	6.8857	6.5258	2.1580	2.1650	1.1008	1.1011	1.1011
H9	2.1784	3.0746	1.1020	2.8084	2.8232	3.5842	3.6717	4.8395		1.7773	1.7774	2.5395	3.7520	3.7414	2.5313	4.4228	3.2682	4.2165	3.3437	4.2957	5.6040	4.7254	5.4600
H10	2.1966	2.5155	1.0994	3.5116	2.7942	4.1582	2.9163	4.2851	1.7773		1.7667	3.7590	4.3317	3.8458	3.0005	5.2018	3.9129	4.3560	2.2841	3.2739	4.7822	4.4677	5.0526
H11	2.1976	2.5045	1.0995	2.8051	3.5138	2.8616	4.1935	5.6379	1.7774	1.7667		3.0694	3.8436	4.3364	3.7480	3.8679	2.3098	3.1720	3.8714	4.3878	6.2858	5.8349	6.2025
H12	2.1638	3.0585	2.7314	1.1054	2.8529	2.1663	4.3374	5.3466	2.5395	3.7590	3.0694		1.7646	3.0119	2.7615	2.5383	2.5203	3.0897	4.6563	4.7740	6.3529	5.3417	5.4735
H13	2.1628	2.5432	3.4791	1.1044	2.6530	2.1573	4.0267	4.9781	3.7520	4.3317	3.8436	1.7646		2.2657	3.1087	2.4730	3.0895	2.5488	4.6807	4.1360	5.9610	5.2687	4.8171
H14	2.1699	2.5802	3.4794	2.6350	1.1054	4.0464	2.1515	2.7559	3.7414	3.8458	4.3364	3.0119	2.2657		1.7662	4.6532	4.7292	4.2492	3.0706	2.5103	3.7761	3.1055	2.5784
H15	2.1686	3.0601	2.7060	2.8937	1.1058	4.3550	2.1622	2.7963	2.5313	3.0005	3.7480	2.7615	3.1087	1.7662		5.0514	4.6762	4.8404	2.5150	3.0699	3.8039	2.6108	3.1752
H16	3.5468	3.7474	4.1749	2.1898	4.7199	1.1005	6.0376	7.2261	4.4228	5.2018	3.8679	2.5383	2.4730	4.6532	5.0514		1.7684	1.7746	6.4114	6.0532	8.1519	7.4876	7.2073
H17	2.9257	3.1512	2.9327	2.1965	4.3830	1.0998	5.5169	6.8857	3.2682	3.9129	2.3098	2.5203	3.0895	4.7292	4.6762	1.7684		1.7746	5.5941	5.5816	7.7109	7.1221	7.1322
H18	2.8406	2.5339	3.5470	2.1828	4.1893	1.1013	5.1834	6.5258	4.2165	4.3560	3.1720	3.0897	2.5488	4.2492	4.8404	1.7746	1.7746		5.5099	4.9411	7.3015	7.0005	6.5778
H19	2.8647	3.0343	2.9229	4.3380	2.1714	5.4380	1.1031	2.1580	3.3437	2.2841	3.8714	4.6563	4.6807	3.0706	2.5150	6.4114	5.5941	5.5099		1.7639	2.5023	2.5342	3.0834
H20	2.8192	2.4911	3.6032	4.1275	2.1583	5.1409	1.1045	2.1650	4.2957	3.2739	4.3878	4.7740	4.1360	2.5103	3.0699	6.0532	5.5816	4.9411	1.7639		2.5254	3.0899	2.5251
H21	4.7941	4.8505	5.3005	6.0342	3.5236	7.3087	2.1952	1.1008	5.6040	4.7822	6.2858	6.3529	5.9610	3.7761	3.8039	8.1519	7.7109	7.3015	2.5023	2.5254		1.7751	1.7754
H22	4.2897	4.7423	4.7484	5.3094	2.8268	6.7467	2.1839	1.1011	4.7254	4.4677	5.8349	5.3417	5.2687	3.1055	2.6108	7.4876	7.1221	7.0005	2.5342	3.0899	1.7751		1.7740
H23	4.2760	4.4231	5.2088	5.1630	2.8367	6.5304	2.1833	1.1011	5.4600	5.0526	6.2025	5.4735	4.8171	2.5784	3.1752	7.2073	7.1322	6.5778	3.0834	2.5251	1.7754	1.7740

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	110.356	C1	C3	H10	111.957
C1	C3	H11	112.033	C1	C4	C6	115.344
C1	C4	H12	108.432	C1	C4	H13	108.412
C1	C5	C7	115.774	C1	C5	H14	108.826
C1	C5	H15	108.705	H2	C1	C3	107.799
H2	C1	C4	107.179	H2	C1	C5	107.391
C3	C1	C4	111.461	C3	C1	C5	111.551
C4	C1	C5	111.212	C4	C6	H16	111.594
C4	C6	H17	112.174	C4	C6	H18	110.986
C5	C7	C8	113.487	C5	C7	H19	109.809
C5	C7	H20	108.717	C6	C4	H12	109.447
C6	C4	H13	108.810	C7	C5	H14	108.140
C7	C5	H15	108.943	C7	C8	H21	112.090
C7	C8	H22	111.167	C7	C8	H23	111.116
C8	C7	H19	109.011	C8	C7	H20	109.480
H9	C3	H10	107.677	H9	C3	H11	107.674
H10	C3	H11	106.923	H12	C4	H13	105.987
H14	C5	H15	106.019	H16	C6	H17	106.969
H16	C6	H18	107.409	H17	C6	H18	107.455
H19	C7	H20	106.071	H21	C8	H22	107.446
H21	C8	H23	107.467	H22	C8	H23	107.324

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.106
2	H	0.012
3	C	-0.279
4	C	-0.084
5	C	-0.101
6	C	-0.268
7	C	-0.085
8	C	-0.261
9	H	0.065
10	H	0.074
11	H	0.075
12	H	0.045
13	H	0.055
14	H	0.047
15	H	0.040
16	H	0.079
17	H	0.076
18	H	0.072
19	H	0.055
20	H	0.050
21	H	0.079
22	H	0.074
23	H	0.073

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

	x	y	z	Total
	0.001	-0.019	-0.076	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.029	0.421	-0.271
y	0.421	-49.305	0.306
z	-0.271	0.306	-48.780

Traceless
	x	y	z
x	-0.986	0.421	-0.271
y	0.421	0.100	0.306
z	-0.271	0.306	0.887

Polar
3z²-r²	1.773
x²-y²	-0.724
xy	0.421
xz	-0.271
yz	0.306

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

	x	y	z
x	16.163	-0.022	0.076
y	-0.022	12.768	-0.097
z	0.076	-0.097	11.837

<r²> (average value of r²) Å²

<r²>	363.547
(<r²>)^1/2	19.067

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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