CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no

Conformer 1 (C1)

Jump to S1C2

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-276.513180
Energy at 298.15K	-276.530259
HF Energy	-276.513180
Nuclear repulsion energy	322.363214

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	2997	34.72
2	A	3088	2990	83.48
3	A	3084	2986	35.50
4	A	3081	2983	83.82
5	A	3081	2983	26.78
6	A	3080	2982	35.11
7	A	3048	2951	33.72
8	A	3033	2937	25.54
9	A	3020	2924	24.61
10	A	3017	2922	32.00
11	A	3017	2921	36.40
12	A	3016	2921	27.89
13	A	3008	2913	36.97
14	A	3001	2906	35.49
15	A	2987	2892	12.07
16	A	2973	2879	7.36
17	A	1523	1475	6.94
18	A	1519	1471	6.64
19	A	1516	1468	2.71
20	A	1509	1462	4.25
21	A	1508	1460	1.43
22	A	1507	1459	7.54
23	A	1503	1455	0.69
24	A	1496	1449	0.00
25	A	1485	1438	0.17
26	A	1418	1373	5.08
27	A	1416	1371	1.26
28	A	1413	1368	2.81
29	A	1388	1344	0.71
30	A	1377	1334	0.36
31	A	1373	1330	2.27
32	A	1336	1293	0.07
33	A	1327	1285	0.81
34	A	1302	1261	0.93
35	A	1284	1244	0.55
36	A	1259	1219	2.64
37	A	1201	1163	0.02
38	A	1174	1137	5.57
39	A	1168	1131	0.27
40	A	1083	1048	1.61
41	A	1056	1022	0.31
42	A	1038	1006	0.08
43	A	1026	993	0.35
44	A	988	957	3.91
45	A	963	932	1.91
46	A	932	902	1.85
47	A	878	850	0.87
48	A	858	831	0.46
49	A	815	789	0.12
50	A	766	742	2.78
51	A	732	709	1.66
52	A	486	471	0.13
53	A	419	406	0.11
54	A	363	352	0.12
55	A	309	299	0.02
56	A	279	270	0.00
57	A	252	244	0.00
58	A	235	228	0.00
59	A	210	203	0.03
60	A	144	140	0.01
61	A	106	102	0.01
62	A	75	72	0.00
63	A	66	64	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47353.2 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 45852.1 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 TPSSh/cc-pVTZ

A	B	C
0.19257	0.03640	0.03281

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.154	-0.174
H2	-0.579	0.087	-1.272
C3	-0.787	1.621	0.212
C4	-1.718	-0.736	0.347
C5	0.796	-0.362	0.315
C6	-3.074	-0.504	-0.321
C7	2.012	0.175	-0.445
C8	3.337	-0.406	0.047
H9	-0.804	1.731	1.302
H10	0.008	2.264	-0.175
H11	-1.731	2.012	-0.176
H12	-1.814	-0.584	1.431
H13	-1.432	-1.787	0.210
H14	0.806	-1.459	0.248
H15	0.905	-0.120	1.381
H16	-3.823	-1.219	0.032
H17	-3.466	0.497	-0.118
H18	-3.000	-0.615	-1.407
H19	2.048	1.268	-0.364
H20	1.888	-0.049	-1.512
H21	4.192	0.002	-0.502
H22	3.493	-0.188	1.108
H23	3.358	-1.494	-0.071

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		1.1010	1.5325	1.5409	1.5418	2.5908	2.5991	3.9560	2.1716	2.1891	2.1900	2.1582	2.1563	2.1627	2.1622	3.5347	2.9144	2.8288	2.8544	2.8089	4.7788	4.2769	4.2632
H2	1.1010		2.1445	2.1444	2.1475	2.7355	2.7212	4.1617	3.0620	2.5075	2.4968	3.0467	2.5370	2.5729	3.0474	3.7331	3.1364	2.5241	3.0202	2.4824	4.8338	4.7250	4.4093
C3	1.5325	2.1445		2.5383	2.5399	3.1672	3.2185	4.5986	1.0955	1.0930	1.0931	2.7213	3.4685	3.4678	2.6949	4.1618	2.9243	3.5378	2.9149	3.5944	5.2847	4.7329	5.1929
C4	1.5409	2.1444	2.5383		2.5417	1.5292	3.9207	5.0753	2.7985	3.5005	2.7974	1.0985	1.0976	2.6273	2.8862	2.1827	2.1890	2.1756	4.3252	4.1152	6.0167	5.2953	5.1495
C5	1.5418	2.1475	2.5399	2.5417		3.9244	1.5317	2.5562	2.8126	2.7857	3.5021	2.8464	2.6460	1.0985	1.0988	4.7063	4.3692	4.1753	2.1649	2.1522	3.5126	2.8172	2.8276
C6	2.5908	2.7355	3.1672	1.5292	3.9244		5.1330	6.4230	3.5748	4.1452	2.8554	2.1593	2.1506	4.0362	4.3449	1.0943	1.0934	1.0949	5.4206	5.1239	7.2866	6.7287	6.5130
C7	2.5991	2.7212	3.2185	3.9207	1.5317	5.1330		1.5282	3.6605	2.9079	4.1786	4.3279	4.0170	2.1457	2.1560	6.0186	5.4975	5.1638	1.0963	1.0976	2.1880	2.1769	2.1762
C8	3.9560	4.1617	4.5986	5.0753	2.5562	6.4230	1.5282		4.8255	4.2736	5.6202	5.3366	4.9678	2.7493	2.7893	7.2068	6.8652	6.5049	2.1515	2.1583	1.0945	1.0947	1.0947
H9	2.1716	3.0620	1.0955	2.7985	2.8126	3.5748	3.6605	4.8255		1.7674	1.7675	2.5290	3.7359	3.7244	2.5198	4.4080	3.2599	4.2023	3.3350	4.2816	5.5859	4.7099	5.4406
H10	2.1891	2.5075	1.0930	3.5005	2.7857	4.1452	2.9079	4.2736	1.7674		1.7574	3.7431	4.3163	3.8310	2.9851	5.1823	3.8983	4.3418	2.2789	3.2674	4.7683	4.4509	5.0357
H11	2.1900	2.4968	1.0931	2.7974	3.5021	2.8554	4.1786	5.6202	1.7675	1.7574		3.0546	3.8299	4.3200	3.7310	3.8550	2.3041	3.1659	3.8570	4.3743	6.2641	5.8128	6.1809
H12	2.1582	3.0467	2.7213	1.0985	2.8464	2.1593	4.3279	5.3366	2.5290	3.7431	3.0546		1.7555	3.0039	2.7583	2.5294	2.5098	3.0758	4.6438	4.7594	6.3364	5.3314	5.4616
H13	2.1563	2.5370	3.4685	1.0976	2.6460	2.1506	4.0170	4.9678	3.7359	4.3163	3.8299	1.7555		2.2618	3.1002	2.4643	3.0758	2.5388	4.6657	4.1240	5.9445	5.2554	4.8070
H14	2.1627	2.5729	3.4678	2.6273	1.0985	4.0362	2.1457	2.7493	3.7244	3.8310	4.3200	3.0039	2.2618		1.7568	4.6403	4.7125	4.2347	3.0579	2.5017	3.7636	3.0946	2.5725
H15	2.1622	3.0474	2.6949	2.8862	1.0988	4.3449	2.1560	2.7893	2.5198	2.9851	3.7310	2.7583	3.1002	1.7568		5.0383	4.6621	4.8234	2.5055	3.0571	3.7907	2.6037	3.1648
H16	3.5347	3.7331	4.1618	2.1827	4.7063	1.0943	6.0186	7.2068	4.4080	5.1823	3.8550	2.5294	2.4643	4.6403	5.0383		1.7592	1.7652	6.3890	6.0313	8.1258	7.4669	7.1874
H17	2.9144	3.1364	2.9243	2.1890	4.3692	1.0934	5.4975	6.8652	3.2599	3.8983	2.3041	2.5098	3.0758	4.7125	4.6621	1.7592		1.7649	5.5737	5.5598	7.6842	7.0999	7.1088
H18	2.8288	2.5241	3.5378	2.1756	4.1753	1.0949	5.1638	6.5049	4.2023	4.3418	3.1659	3.0758	2.5388	4.2347	4.8234	1.7652	1.7649		5.4876	4.9215	7.2749	6.9761	6.5556
H19	2.8544	3.0202	2.9149	4.3252	2.1649	5.4206	1.0963	2.1515	3.3350	2.2789	3.8570	4.6438	4.6657	3.0579	2.5055	6.3890	5.5737	5.4876		1.7547	2.4936	2.5246	3.0700
H20	2.8089	2.4824	3.5944	4.1152	2.1522	5.1239	1.0976	2.1583	4.2816	3.2674	4.3743	4.7594	4.1240	2.5017	3.0571	6.0313	5.5598	4.9215	1.7547		2.5166	3.0764	2.5149
H21	4.7788	4.8338	5.2847	6.0167	3.5126	7.2866	2.1880	1.0945	5.5859	4.7683	6.2641	6.3364	5.9445	3.7636	3.7907	8.1258	7.6842	7.2749	2.4936	2.5166		1.7656	1.7658
H22	4.2769	4.7250	4.7329	5.2953	2.8172	6.7287	2.1769	1.0947	4.7099	4.4509	5.8128	5.3314	5.2554	3.0946	2.6037	7.4669	7.0999	6.9761	2.5246	3.0764	1.7656		1.7646
H23	4.2632	4.4093	5.1929	5.1495	2.8276	6.5130	2.1762	1.0947	5.4406	5.0357	6.1809	5.4616	4.8070	2.5725	3.1648	7.1874	7.1088	6.5556	3.0700	2.5149	1.7658	1.7646

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	110.336	C1	C3	H10	111.884
C1	C3	H11	111.955	C1	C4	C6	115.099
C1	C4	H12	108.542	C1	C4	H13	108.449
C1	C5	C7	115.477	C1	C5	H14	108.834
C1	C5	H15	108.773	H2	C1	C3	107.918
H2	C1	C4	107.347	H2	C1	C5	107.527
C3	C1	C4	111.354	C3	C1	C5	111.407
C4	C1	C5	111.073	C4	C6	H16	111.529
C4	C6	H17	112.093	C4	C6	H18	110.924
C5	C7	C8	113.315	C5	C7	H19	109.819
C5	C7	H20	108.752	C6	C4	H12	109.428
C6	C4	H13	108.804	C7	C5	H14	108.208
C7	C5	H15	108.981	C7	C8	H21	112.014
C7	C8	H22	111.112	C7	C8	H23	111.057
C8	C7	H19	109.020	C8	C7	H20	109.472
H9	C3	H10	107.722	H9	C3	H11	107.723
H10	C3	H11	107.011	H12	C4	H13	106.145
H14	C5	H15	106.172	H16	C6	H17	107.059
H16	C6	H18	107.483	H17	C6	H18	107.515
H19	C7	H20	106.219	H21	C8	H22	107.508
H21	C8	H23	107.526	H22	C8	H23	107.407

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.007
2	H	0.038
3	C	-0.223
4	C	-0.090
5	C	-0.076
6	C	-0.238
7	C	-0.108
8	C	-0.231
9	H	0.058
10	H	0.070
11	H	0.070
12	H	0.049
13	H	0.053
14	H	0.046
15	H	0.043
16	H	0.073
17	H	0.071
18	H	0.066
19	H	0.063
20	H	0.055
21	H	0.073
22	H	0.067
23	H	0.066

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

	x	y	z	Total
	0.003	-0.018	-0.071	0.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	15.431	-0.017	0.071
y	-0.017	12.192	-0.097
z	0.071	-0.097	11.286

<r²> (average value of r²) Å²

<r²>	361.849
(<r²>)^1/2	19.022

Conformer 2 ()

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-276.512014
Energy at 298.15K
HF Energy	-276.512014
Nuclear repulsion energy	327.004901

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	2996	33.36
2	A	3088	2990	64.47
3	A	3086	2988	61.63
4	A	3082	2984	53.02
5	A	3080	2982	66.22
6	A	3079	2982	8.96
7	A	3045	2948	48.13
8	A	3033	2937	59.41
9	A	3026	2930	13.18
10	A	3020	2924	36.95
11	A	3019	2923	32.24
12	A	3017	2921	15.99
13	A	3014	2918	10.60
14	A	3000	2905	57.28
15	A	2990	2895	9.34
16	A	2987	2892	2.91
17	A	1526	1477	5.92
18	A	1517	1469	10.05
19	A	1515	1467	1.14
20	A	1512	1464	4.75
21	A	1509	1461	3.47
22	A	1508	1460	4.82
23	A	1500	1452	1.34
24	A	1493	1446	1.05
25	A	1485	1438	0.13
26	A	1418	1373	6.97
27	A	1416	1371	3.17
28	A	1412	1367	2.77
29	A	1386	1342	3.40
30	A	1383	1339	0.51
31	A	1367	1324	0.66
32	A	1364	1321	3.42
33	A	1324	1282	2.33
34	A	1301	1260	1.54
35	A	1281	1240	0.21
36	A	1259	1219	0.29
37	A	1189	1152	0.07
38	A	1177	1139	3.02
39	A	1165	1128	4.64
40	A	1076	1042	0.29
41	A	1067	1033	0.40
42	A	1039	1006	0.21
43	A	1019	986	0.38
44	A	981	950	2.23
45	A	962	931	3.82
46	A	920	891	2.23
47	A	871	844	0.84
48	A	847	820	0.76
49	A	825	798	0.78
50	A	764	740	1.67
51	A	731	708	3.59
52	A	471	456	0.08
53	A	427	414	0.19
54	A	398	386	0.12
55	A	332	321	0.10
56	A	292	283	0.00
57	A	246	238	0.01
58	A	240	233	0.01
59	A	212	205	0.03
60	A	180	174	0.01
61	A	123	119	0.04
62	A	77	74	0.00
63	A	43	42	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47401.9 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 45899.2 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 TPSSh/cc-pVTZ

A	B	C
0.15302	0.04104	0.03925

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	0.064	0.041
H2	0.197	-0.187	1.090
C3	0.506	1.588	-0.071
C4	1.704	-0.636	-0.358
C5	-0.761	-0.488	-0.813
C6	2.897	-0.327	0.549
C7	-2.167	0.021	-0.466
C8	-2.620	-0.313	0.957
H9	0.690	1.886	-1.108
H10	-0.409	2.083	0.262
H11	1.326	1.973	0.540
H12	1.950	-0.363	-1.391
H13	1.532	-1.717	-0.359
H14	-0.757	-1.581	-0.731
H15	-0.553	-0.259	-1.865
H16	3.769	-0.915	0.254
H17	3.183	0.726	0.507
H18	2.670	-0.570	1.591
H19	-2.224	1.102	-0.622
H20	-2.872	-0.423	-1.177
H21	-3.654	0.000	1.121
H22	-2.564	-1.390	1.144
H23	-2.002	0.186	1.707

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		1.0967	1.5323	1.5379	1.5382	2.5845	2.6107	3.1723	2.1743	2.1841	2.1826	2.1578	2.1510	2.1505	2.1524	3.5213	2.9044	2.8256	2.8927	3.5186	4.1893	3.4750	2.9203
H2	1.0967		2.1433	2.1378	2.1519	2.7575	2.8381	2.8229	3.0613	2.4914	2.4988	3.0435	2.4947	2.4838	3.0499	3.7404	3.1764	2.5515	3.2331	3.8226	3.8554	3.0120	2.3139
C3	1.5323	2.1433		2.5417	2.5424	3.1253	3.1239	3.8004	1.0947	1.0920	1.0919	2.7632	3.4723	3.4746	2.7840	4.1254	2.8704	3.4778	2.8269	4.0836	4.6091	4.4458	3.3786
C4	1.5379	2.1378	2.5417		2.5109	1.5308	3.9277	4.5311	2.8189	3.4982	2.7847	1.0963	1.0953	2.6628	2.7398	2.1724	2.1885	2.1765	4.3029	4.6529	5.5943	4.5871	4.3211
C5	1.5382	2.1519	2.5424	2.5109		3.9071	1.5347	2.5729	2.7975	2.8085	3.4984	2.7750	2.6408	1.0964	1.0967	4.6739	4.3322	4.1899	2.1687	2.1426	3.5136	2.8096	2.8885
C6	2.5845	2.7575	3.1253	1.5308	3.9071		5.1769	5.5324	3.5374	4.1011	2.7859	2.1598	2.1502	4.0703	4.2118	1.0926	1.0920	1.0937	5.4441	6.0223	6.5840	5.5955	5.0600
C7	2.6107	2.8381	3.1239	3.9277	1.5347	5.1769		1.5307	3.4719	2.8064	4.1258	4.2373	4.0880	2.1499	2.1539	6.0527	5.4831	5.2890	1.0942	1.0946	2.1747	2.1768	2.1858
C8	3.1723	2.8229	3.8004	4.5311	2.5729	5.5324	1.5307		4.4785	3.3341	4.5792	5.1385	4.5761	2.8152	3.4986	6.4560	5.9122	5.3335	2.1573	2.1518	1.0925	1.0937	1.0925
H9	2.1743	3.0613	1.0947	2.8189	2.7975	3.5374	3.4719	4.4785		1.7667	1.7677	2.5934	3.7749	3.7757	2.5918	4.3797	3.1880	4.1510	3.0562	4.2451	5.2336	5.1369	4.2496
H10	2.1841	2.4914	1.0920	3.4982	2.8085	4.1011	2.8064	3.3341	1.7667		1.7596	3.7788	4.3118	3.8120	3.1665	5.1425	3.8468	4.2753	2.2443	3.7968	3.9505	4.1812	2.8682
H11	2.1826	2.4988	1.0919	2.7847	3.4984	2.7859	4.1258	4.5792	1.7677	1.7596		3.0947	3.8038	4.3109	3.7804	3.7944	2.2372	3.0623	3.8345	5.1286	5.3872	5.1770	3.9532
H12	2.1578	3.0435	2.7632	1.0963	2.7750	2.1598	4.2373	5.1385	2.5934	3.7788	3.0947		1.7531	3.0414	2.5498	2.5144	2.5117	3.0749	4.4900	4.8267	6.1519	5.2782	5.0516
H13	2.1510	2.4947	3.4723	1.0953	2.6408	2.1502	4.0880	4.5761	3.7749	4.3118	3.8038	1.7531		2.3230	2.9566	2.4549	3.0735	2.5329	4.7032	4.6617	5.6594	4.3752	4.5140
H14	2.1505	2.4838	3.4746	2.6628	1.0964	4.0703	2.1499	2.8152	3.7757	3.8120	4.3109	3.0414	2.3230		1.7543	4.6801	4.7306	4.2611	3.0596	2.4514	3.7838	2.6106	3.2577
H15	2.1524	3.0499	2.7840	2.7398	1.0967	4.2118	2.1539	3.4986	2.5918	3.1665	3.7804	2.5498	2.9566	1.7543		4.8586	4.5334	4.7357	2.4876	2.4239	4.3124	3.7917	3.8802
H16	3.5213	3.7404	4.1254	2.1724	4.6739	1.0926	6.0527	6.4560	4.3797	5.1425	3.7944	2.5144	2.4549	4.6801	4.8586		1.7615	1.7654	6.3838	6.8111	7.5293	6.4132	6.0521
H17	2.9044	3.1764	2.8704	2.1885	4.3322	1.0920	5.4831	5.9122	3.1880	3.8468	2.2372	2.5117	3.0735	4.7306	4.5334	1.7615		1.7660	5.5356	6.3882	6.9022	6.1569	5.3489
H18	2.8256	2.5515	3.4778	2.1765	4.1899	1.0937	5.2890	5.3335	4.1510	4.2753	3.0623	3.0749	2.5329	4.2611	4.7357	1.7654	1.7660		5.6244	6.1957	6.3662	5.3162	4.7333
H19	2.8927	3.2331	2.8269	4.3029	2.1687	5.4441	1.0942	2.1573	3.0562	2.2443	3.8345	4.4900	4.7032	3.0596	2.4876	6.3838	5.5356	5.6244		1.7476	2.5091	3.0727	2.5124
H20	3.5186	3.8226	4.0836	4.6529	2.1426	6.0223	1.0946	2.1518	4.2451	3.7968	5.1286	4.8267	4.6617	2.4514	2.4239	6.8111	6.3882	6.1957	1.7476		2.4640	2.5329	3.0732
H21	4.1893	3.8554	4.6091	5.5943	3.5136	6.5840	2.1747	1.0925	5.2336	3.9505	5.3872	6.1519	5.6594	3.7838	4.3124	7.5293	6.9022	6.3662	2.5091	2.4640		1.7661	1.7627
H22	3.4750	3.0120	4.4458	4.5871	2.8096	5.5955	2.1768	1.0937	5.1369	4.1812	5.1770	5.2782	4.3752	2.6106	3.7917	6.4132	6.1569	5.3162	3.0727	2.5329	1.7661		1.7649
H23	2.9203	2.3139	3.3786	4.3211	2.8885	5.0600	2.1858	1.0925	4.2496	2.8682	3.9532	5.0516	4.5140	3.2577	3.8802	6.0521	5.3489	4.7333	2.5124	3.0732	1.7627	1.7649

picture of 3-methylhexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.619	C1	C3	H10	111.557
C1	C3	H11	111.447	C1	C4	C6	114.750
C1	C4	H12	108.844	C1	C4	H13	108.372
C1	C5	C7	116.332	C1	C5	H14	108.251
C1	C5	H15	108.382	H2	C1	C3	108.075
H2	C1	C4	107.285	H2	C1	C5	108.341
C3	C1	C4	111.755	C3	C1	C5	111.792
C4	C1	C5	109.422	C4	C6	H16	110.697
C4	C6	H17	112.026	C4	C6	H18	110.959
C5	C7	C8	114.139	C5	C7	H19	110.037
C5	C7	H20	107.978	C6	C4	H12	109.484
C6	C4	H13	108.797	C7	C5	H14	108.442
C7	C5	H15	108.739	C7	C8	H21	110.893
C7	C8	H22	110.993	C7	C8	H23	111.787
C8	C7	H19	109.417	C8	C7	H20	108.970
H9	C3	H10	107.792	H9	C3	H11	107.891
H10	C3	H11	107.359	H12	C4	H13	106.251
H14	C5	H15	106.245	H16	C6	H17	107.474
H16	C6	H18	107.704	H17	C6	H18	107.797
H19	C7	H20	105.965	H21	C8	H22	107.772
H21	C8	H23	107.551	H22	C8	H23	107.665

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.001
2	H	0.048
3	C	-0.224
4	C	-0.089
5	C	-0.085
6	C	-0.238
7	C	-0.119
8	C	-0.226
9	H	0.059
10	H	0.071
11	H	0.069
12	H	0.049
13	H	0.053
14	H	0.045
15	H	0.046
16	H	0.073
17	H	0.071
18	H	0.066
19	H	0.060
20	H	0.061
21	H	0.073
22	H	0.066
23	H	0.072

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

	x	y	z	Total
	-0.057	-0.046	-0.032	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	14.759	-0.070	0.044
y	-0.070	12.033	0.049
z	0.044	0.049	11.782

<r²> (average value of r²) Å²

<r²>	327.499
(<r²>)^1/2	18.097

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 ()

	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: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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