CCCBDB calculation results Page

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at PM6

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2790	2965	17.68
2	A	2789	2963	14.46
3	A	2788	2962	25.68
4	A	2751	2923	44.77
5	A	2744	2915	15.77
6	A	2736	2906	3.32
7	A	2706	2874	127.78
8	A	2702	2871	26.81
9	A	2700	2868	34.27
10	A	2698	2866	48.66
11	A	2697	2865	41.31
12	A	2696	2864	38.21
13	A	2687	2855	4.70
14	A	2678	2845	11.79
15	A	2668	2834	4.71
16	A	2660	2826	0.10
17	A	1345	1429	40.23
18	A	1341	1425	48.45
19	A	1339	1423	54.26
20	A	1330	1412	69.17
21	A	1315	1397	14.63
22	A	1311	1393	13.70
23	A	1292	1373	23.98
24	A	1289	1369	6.63
25	A	1286	1366	9.13
26	A	1274	1354	57.12
27	A	1265	1344	39.05
28	A	1264	1343	41.60
29	A	1264	1343	39.40
30	A	1263	1342	32.83
31	A	1261	1340	29.82
32	A	1260	1339	7.39
33	A	1253	1331	2.19
34	A	1207	1282	5.86
35	A	1202	1277	0.80
36	A	1187	1261	17.94
37	A	1177	1250	2.67
38	A	1173	1246	7.40
39	A	1161	1234	5.09
40	A	1158	1230	3.16
41	A	1137	1208	10.46
42	A	1121	1191	4.29
43	A	1045	1110	17.91
44	A	1022	1085	24.73
45	A	990	1052	52.26
46	A	979	1040	20.30
47	A	938	996	13.24
48	A	902	959	2.19
49	A	888	944	5.14
50	A	817	868	34.84
51	A	769	817	28.68
52	A	512	544	2.12
53	A	457	485	3.92
54	A	368	391	1.36
55	A	327	347	0.15
56	A	288	306	0.19
57	A	161	171	0.70
58	A	157	167	0.05
59	A	143	152	0.02
60	A	136	144	0.05
61	A	79	84	0.01
62	A	60	64	0.01
63	A	49	52	0.03

Unscaled Zero Point Vibrational Energy (zpe) 43523.7 cm^-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 46239.6 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 PM6

A	B	C
0.18771	0.03679	0.03335

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

Geometric Data calculated at PM6

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.140	-0.182
H2	-0.585	0.089	-1.299
C3	-0.747	1.604	0.238
C4	-1.718	-0.737	0.361
C5	0.786	-0.417	0.312
C6	-3.046	-0.463	-0.341
C7	1.977	0.192	-0.441
C8	3.305	-0.390	0.037
H9	-0.741	1.716	1.327
H10	0.056	2.234	-0.160
H11	-1.697	2.008	-0.129
H12	-1.829	-0.576	1.451
H13	-1.458	-1.807	0.241
H14	0.802	-1.517	0.191
H15	0.894	-0.235	1.397
H16	-3.840	-1.109	0.050
H17	-3.369	0.575	-0.201
H18	-2.977	-0.642	-1.419
H19	1.983	1.292	-0.309
H20	1.862	0.018	-1.529
H21	4.149	0.052	-0.504
H22	3.466	-0.205	1.105
H23	3.350	-1.475	-0.117

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		1.1179	1.5337	1.5456	1.5445	2.5559	2.5579	3.9152	2.1891	2.1847	2.1835	2.1842	2.1821	2.1820	2.1844	3.5105	2.8356	2.8192	2.8010	2.7808	4.7283	4.2477	4.2373
H2	1.1179		2.1644	2.1730	2.1743	2.6981	2.7034	4.1410	3.0933	2.5117	2.5079	3.0902	2.5934	2.5926	3.0920	3.7215	3.0322	2.5039	3.0032	2.4591	4.8004	4.7193	4.3956
C3	1.5337	2.1644		2.5374	2.5375	3.1454	3.1424	4.5211	1.0950	1.0953	1.0952	2.7192	3.4841	3.4849	2.7237	4.1186	2.8511	3.5728	2.8012	3.5278	5.1894	4.6660	5.1368
C4	1.5456	2.1730	2.5374		2.5249	1.5268	3.8935	5.0460	2.8113	3.4992	2.7885	1.1067	1.1078	2.6439	2.8549	2.1765	2.1827	2.1828	4.2733	4.1189	5.9830	5.2640	5.1435
C5	1.5445	2.1743	2.5375	2.5249		3.8874	1.5347	2.5346	2.8129	2.7895	3.4981	2.8569	2.6400	1.1071	1.1060	4.6846	4.3027	4.1479	2.1765	2.1763	3.4923	2.8029	2.8063
C6	2.5559	2.6981	3.1454	1.5268	3.8874		5.0664	6.3632	3.5836	4.1143	2.8236	2.1685	2.1606	4.0253	4.3127	1.0956	1.0962	1.0958	5.3262	5.0732	7.2155	6.6754	6.4791
C7	2.5579	2.7034	3.1424	3.8935	1.5347	5.0664		1.5274	3.5831	2.8175	4.1098	4.3191	4.0317	2.1679	2.1755	5.9806	5.3652	5.1177	1.1080	1.1075	2.1777	2.1828	2.1833
C8	3.9152	4.1410	4.5211	5.0460	2.5346	6.3632	1.5274		4.7412	4.1816	5.5499	5.3290	4.9732	2.7494	2.7727	7.1814	6.7485	6.4537	2.1680	2.1683	1.0955	1.0958	1.0958
H9	2.1891	3.0933	1.0950	2.8113	2.8129	3.5836	3.5831	4.7412		1.7653	1.7657	2.5399	3.7553	3.7586	2.5467	4.3832	3.2472	4.2547	3.2058	4.2213	5.4806	4.6302	5.3852
H10	2.1847	2.5117	1.0953	3.4992	2.7895	4.1143	2.8175	4.1816	1.7653		1.7672	3.7474	4.3333	3.8406	3.0368	5.1377	3.8059	4.3651	2.1497	3.1694	4.6510	4.3790	4.9602
H11	2.1835	2.5079	1.0952	2.7885	3.4981	2.8236	4.1098	5.5499	1.7657	1.7672		3.0313	3.8403	4.3329	3.7512	3.7872	2.2039	3.2139	3.7526	4.3112	6.1756	5.7506	6.1314
H12	2.1842	3.0902	2.7192	1.1067	2.8569	2.1685	4.3191	5.3290	2.5399	3.7474	3.0313		1.7653	3.0656	2.7454	2.5076	2.5348	3.0918	4.5951	4.7812	6.3210	5.3193	5.4851
H13	2.1821	2.5934	3.4841	1.1078	2.6400	2.1606	4.0317	4.9732	3.7553	4.3333	3.8403	1.7653		2.2787	3.0559	2.4899	3.0862	2.5343	4.6625	4.1817	5.9536	5.2489	4.8319
H14	2.1820	2.5926	3.4849	2.6439	1.1071	4.0253	2.1679	2.7494	3.7586	3.8406	4.3329	3.0656	2.2787		1.7630	4.6621	4.6833	4.1999	3.0878	2.5378	3.7613	3.1069	2.5663
H15	2.1844	3.0920	2.7237	2.8549	1.1060	4.3127	2.1755	2.7727	2.5467	3.0368	3.7512	2.7454	3.0559	1.7630		4.9992	4.6249	4.8047	2.5350	3.0925	3.7801	2.5882	3.1396
H16	3.5105	3.7215	4.1186	2.1765	4.6846	1.0956	5.9806	7.1814	4.3832	5.1377	3.7872	2.5076	2.4899	4.6621	4.9992		1.7666	1.7673	6.3083	6.0235	8.0920	7.4367	7.2008
H17	2.8356	3.0322	2.8511	2.1827	4.3027	1.0962	5.3652	6.7485	3.2472	3.8059	2.2039	2.5348	3.0862	4.6833	4.6249	1.7666		1.7663	5.4008	5.4262	7.5427	7.0024	7.0252
H18	2.8192	2.5039	3.5728	2.1828	4.1479	1.0958	5.1177	6.4537	4.2547	4.3651	3.2139	3.0918	2.5343	4.1999	4.8047	1.7673	1.7663		5.4377	4.8853	7.2180	6.9333	6.5126
H19	2.8010	3.0032	2.8012	4.2733	2.1765	5.3262	1.1080	2.1680	3.2058	2.1497	3.7526	4.5951	4.6625	3.0878	2.5350	6.3083	5.4008	5.4377		1.7676	2.5037	2.5377	3.0919
H20	2.7808	2.4591	3.5278	4.1189	2.1763	5.0732	1.1075	2.1683	4.2213	3.1694	4.3112	4.7812	4.1817	2.5378	3.0925	6.0235	5.4262	4.8853	1.7676		2.5062	3.0916	2.5368
H21	4.7283	4.8004	5.1894	5.9830	3.4923	7.2155	2.1777	1.0955	5.4806	4.6510	6.1756	6.3210	5.9536	3.7613	3.7801	8.0920	7.5427	7.2180	2.5037	2.5062		1.7666	1.7664
H22	4.2477	4.7193	4.6660	5.2640	2.8029	6.6754	2.1828	1.0958	4.6302	4.3790	5.7506	5.3193	5.2489	3.1069	2.5882	7.4367	7.0024	6.9333	2.5377	3.0916	1.7666		1.7658
H23	4.2373	4.3956	5.1368	5.1435	2.8063	6.4791	2.1833	1.0958	5.3852	4.9602	6.1314	5.4851	4.8319	2.5663	3.1396	7.2008	7.0252	6.5126	3.0919	2.5368	1.7664	1.7658

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	111.683	C1	C3	H10	111.312
C1	C3	H11	111.221	C1	C4	C6	112.586
C1	C4	H12	109.775	C1	C4	H13	109.546
C1	C5	C7	112.343	C1	C5	H14	109.657
C1	C5	H15	109.901	H2	C1	C3	108.404
H2	C1	C4	108.276	H2	C1	C5	108.448
C3	C1	C4	110.983	C3	C1	C5	111.047
C4	C1	C5	109.597	C4	C6	H16	111.120
C4	C6	H17	111.583	C4	C6	H18	111.614
C5	C7	C8	111.734	C5	C7	H19	109.837
C5	C7	H20	109.849	C6	C4	H12	109.827
C6	C4	H13	109.150	C7	C5	H14	109.225
C7	C5	H15	109.876	C7	C8	H21	111.181
C7	C8	H22	111.575	C7	C8	H23	111.620
C8	C7	H19	109.679	C8	C7	H20	109.728
H9	C3	H10	107.405	H9	C3	H11	107.445
H10	C3	H11	107.559	H12	C4	H13	105.723
H14	C5	H15	105.616	H16	C6	H17	107.419
H16	C6	H18	107.505	H17	C6	H18	107.375
H19	C7	H20	105.844	H21	C8	H22	107.444
H21	C8	H23	107.434	H22	C8	H23	107.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PM6 Charges (e)

Number	Element	Mulliken
1	C	-0.017
2	H	0.116
3	C	-0.489
4	C	-0.262
5	C	-0.308
6	C	-0.455
7	C	-0.212
8	C	-0.466
9	H	0.149
10	H	0.147
11	H	0.148
12	H	0.131
13	H	0.128
14	H	0.134
15	H	0.137
16	H	0.142
17	H	0.146
18	H	0.145
19	H	0.126
20	H	0.124
21	H	0.144
22	H	0.147
23	H	0.146

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

	x	y	z	Total
	-0.009	0.020	0.054	0.059
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	7.945	0.039	-0.005
y	0.039	6.663	-0.042
z	-0.005	-0.042	6.328

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 ()

Jump to S1C1

Energy calculated at PM6

	hartrees
Energy at 0K
Energy at 298.15K	-0.063926
Nuclear repulsion energy	209.411421

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 PM6

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2789	2963	14.28
2	A	2789	2963	13.05
3	A	2788	2961	24.61
4	A	2746	2917	50.65
5	A	2743	2914	2.41
6	A	2738	2909	23.65
7	A	2705	2873	77.68
8	A	2700	2869	35.86
9	A	2700	2868	48.33
10	A	2697	2865	62.07
11	A	2697	2865	60.68
12	A	2694	2863	16.85
13	A	2684	2852	4.67
14	A	2672	2839	12.71
15	A	2667	2834	6.37
16	A	2663	2829	4.60
17	A	1341	1425	74.72
18	A	1339	1422	78.42
19	A	1338	1422	12.53
20	A	1332	1416	55.76
21	A	1320	1402	2.33
22	A	1305	1386	5.70
23	A	1294	1375	18.93
24	A	1290	1371	9.66
25	A	1285	1366	22.59
26	A	1279	1358	30.91
27	A	1265	1344	85.71
28	A	1264	1343	24.66
29	A	1263	1342	36.22
30	A	1262	1341	35.59
31	A	1262	1340	17.75
32	A	1260	1339	5.01
33	A	1250	1328	1.86
34	A	1218	1294	4.12
35	A	1204	1279	8.38
36	A	1191	1266	0.82
37	A	1181	1255	3.96
38	A	1176	1250	16.75
39	A	1155	1227	2.30
40	A	1148	1219	14.26
41	A	1138	1209	1.90
42	A	1060	1126	9.17
43	A	1044	1109	8.41
44	A	1026	1090	25.35
45	A	989	1051	42.92
46	A	974	1035	39.47
47	A	935	994	13.64
48	A	900	956	4.83
49	A	875	930	7.12
50	A	817	868	23.56
51	A	802	852	37.26
52	A	482	512	3.93
53	A	464	493	2.24
54	A	403	428	3.01
55	A	354	376	1.10
56	A	272	289	0.13
57	A	208	221	0.76
58	A	146	155	0.03
59	A	142	150	0.03
60	A	130	138	0.09
61	A	83	89	0.01
62	A	56	59	0.02
63	A	43	46	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43517.7 cm^-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 46233.2 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 PM6

A	B	C
0.14312	0.04240	0.03929

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

Geometric Data calculated at PM6

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.383	0.049	0.040
H2	0.174	-0.198	1.105
C3	0.484	1.577	-0.092
C4	1.712	-0.636	-0.373
C5	-0.769	-0.510	-0.830
C6	2.872	-0.304	0.568
C7	-2.160	0.029	-0.459
C8	-2.571	-0.310	0.977
H9	0.671	1.878	-1.127
H10	-0.439	2.064	0.234
H11	1.296	1.975	0.521
H12	1.980	-0.344	-1.404
H13	1.570	-1.732	-0.391
H14	-0.782	-1.612	-0.751
H15	-0.572	-0.279	-1.893
H16	3.768	-0.871	0.297
H17	3.132	0.757	0.528
H18	2.627	-0.546	1.606
H19	-2.190	1.122	-0.602
H20	-2.902	-0.392	-1.162
H21	-3.595	0.017	1.181
H22	-2.522	-1.387	1.163
H23	-1.918	0.178	1.706

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		1.1132	1.5366	1.5517	1.5480	2.5694	2.5913	3.1194	2.1889	2.1841	2.1850	2.1885	2.1839	2.1772	2.1804	3.5174	2.8806	2.8010	2.8603	3.5252	4.1378	3.4294	2.8430
H2	1.1132		2.1632	2.1777	2.1755	2.7536	2.8188	2.7501	3.0890	2.5001	2.5143	3.0946	2.5576	2.5213	3.0904	3.7447	3.1615	2.5281	3.2009	3.8259	3.7754	2.9473	2.2084
C3	1.5366	2.1632		2.5464	2.5433	3.1105	3.0856	3.7464	1.0944	1.0930	1.0927	2.7652	3.4954	3.4934	2.7927	4.1141	2.8402	3.4615	2.7597	4.0602	4.5485	4.4042	3.3101
C4	1.5517	2.1777	2.5464		2.5263	1.5302	3.9299	4.5025	2.8242	3.5048	2.7911	1.1043	1.1051	2.7043	2.7665	2.1747	2.1840	2.1825	4.2859	4.6871	5.5679	4.5661	4.2613
C5	1.5480	2.1755	2.5433	2.5263		3.9062	1.5372	2.5599	2.8042	2.8040	3.5020	2.8129	2.6762	1.1054	1.1051	4.6888	4.3207	4.1804	2.1755	2.1613	3.5079	2.7955	2.8676
C6	2.5694	2.7536	3.1105	1.5302	3.9062		5.1470	5.4588	3.5326	4.0841	2.7709	2.1643	2.1574	4.0990	4.2327	1.0941	1.0929	1.0944	5.3877	6.0283	6.5041	5.5345	4.9471
C7	2.5913	2.8188	3.0856	3.9299	1.5372	5.1470		1.5316	3.4468	2.7535	4.0855	4.2626	4.1260	2.1631	2.1620	6.0433	5.4322	5.2455	1.1029	1.1055	2.1787	2.1832	2.1831
C8	3.1194	2.7501	3.7464	4.5025	2.5599	5.4588	1.5316		4.4415	3.2763	4.5147	5.1359	4.5874	2.8076	3.4978	6.3999	5.8191	5.2416	2.1660	2.1662	1.0938	1.0943	1.0933
H9	2.1889	3.0890	1.0944	2.8242	2.8042	3.5326	3.4468	4.4415		1.7657	1.7656	2.5937	3.7930	3.7991	2.6042	4.3790	3.1705	4.1442	3.0051	4.2333	5.1949	5.1091	4.1974
H10	2.1841	2.5001	1.0930	3.5048	2.8040	4.0841	2.7535	3.2763	1.7657		1.7608	3.7850	4.3399	3.8206	3.1663	5.1294	3.8133	4.2535	2.1566	3.7479	3.8790	4.1368	2.8126
H11	2.1850	2.5143	1.0927	2.7911	3.5020	2.7709	4.0855	4.5147	1.7656	1.7608		3.0901	3.8273	4.3359	3.7939	3.7760	2.2027	3.0498	3.7603	5.1048	5.3093	5.1278	3.8680
H12	2.1885	3.0946	2.7652	1.1043	2.8129	2.1643	4.2626	5.1359	2.5937	3.7850	3.0901		1.7665	3.1078	2.5986	2.5230	2.5044	3.0854	4.4918	4.8876	6.1549	5.2858	5.0130
H13	2.1839	2.5576	3.4954	1.1051	2.6762	2.1574	4.1260	4.5874	3.7930	4.3399	3.8273	1.7665		2.3824	2.9929	2.4582	3.0790	2.5522	4.7256	4.7317	5.6751	4.3909	4.4956
H14	2.1772	2.5213	3.4934	2.7043	1.1054	4.0990	2.1631	2.8076	3.7991	3.8206	4.3359	3.1078	2.3824		1.7681	4.7269	4.7502	4.2796	3.0792	2.4802	3.7813	2.5963	3.2449
H15	2.1804	3.0904	2.7927	2.7665	1.1051	4.2327	2.1620	3.4978	2.6042	3.1663	3.7939	2.5986	2.9929	1.7681		4.8964	4.5442	4.7486	2.4992	2.4446	4.3213	3.7906	3.8690
H16	3.5174	3.7447	4.1141	2.1747	4.6888	1.0941	6.0433	6.3999	4.3790	5.1294	3.7760	2.5230	2.4582	4.7269	4.8964		1.7634	1.7670	6.3461	6.8439	7.4684	6.3703	5.9509
H17	2.8806	3.1615	2.8402	2.1840	4.3207	1.0929	5.4322	5.8191	3.1705	3.8133	2.2027	2.5044	3.0790	4.7502	4.5442	1.7634		1.7647	5.4525	6.3704	6.7985	6.0803	5.2174
H18	2.8010	2.5281	3.4615	2.1825	4.1804	1.0944	5.2455	5.2416	4.1442	4.2535	3.0498	3.0854	2.5522	4.2796	4.7486	1.7670	1.7647		5.5555	6.1853	6.2619	5.2368	4.6035
H19	2.8603	3.2009	2.7597	4.2859	2.1755	5.3877	1.1029	2.1660	3.0051	2.1566	3.7603	4.4918	4.7256	3.0792	2.4992	6.3461	5.4525	5.5555		1.7648	2.5250	3.0860	2.5085
H20	3.5252	3.8259	4.0602	4.6871	2.1613	6.0283	1.1055	2.1662	4.2333	3.7479	5.1048	4.8876	4.7317	2.4802	2.4446	6.8439	6.3704	6.1853	1.7648		2.4774	2.5569	3.0850
H21	4.1378	3.7754	4.5485	5.5679	3.5079	6.5041	2.1787	1.0938	5.1949	3.8790	5.3093	6.1549	5.6751	3.7813	4.3213	7.4684	6.7985	6.2619	2.5250	2.4774		1.7671	1.7644
H22	3.4294	2.9473	4.4042	4.5661	2.7955	5.5345	2.1832	1.0943	5.1091	4.1368	5.1278	5.2858	4.3909	2.5963	3.7906	6.3703	6.0803	5.2368	3.0860	2.5569	1.7671		1.7636
H23	2.8430	2.2084	3.3101	4.2613	2.8676	4.9471	2.1831	1.0933	4.1974	2.8126	3.8680	5.0130	4.4956	3.2449	3.8690	5.9509	5.2174	4.6035	2.5085	3.0850	1.7644	1.7636

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	111.501	C1	C3	H10	111.199
C1	C3	H11	111.282	C1	C4	C6	112.965
C1	C4	H12	109.822	C1	C4	H13	109.420
C1	C5	C7	114.262	C1	C5	H14	109.137
C1	C5	H15	109.398	H2	C1	C3	108.385
H2	C1	C4	108.490	H2	C1	C5	108.563
C3	C1	C4	111.083	C3	C1	C5	111.071
C4	C1	C5	109.175	C4	C6	H16	110.832
C4	C6	H17	111.643	C4	C6	H18	111.436
C5	C7	C8	113.057	C5	C7	H19	109.890
C5	C7	H20	108.637	C6	C4	H12	109.406
C6	C4	H13	108.829	C7	C5	H14	108.787
C7	C5	H15	108.717	C7	C8	H21	111.070
C7	C8	H22	111.402	C7	C8	H23	111.446
C8	C7	H19	109.529	C8	C7	H20	109.390
H9	C3	H10	107.654	H9	C3	H11	107.668
H10	C3	H11	107.335	H12	C4	H13	106.169
H14	C5	H15	106.233	H16	C6	H17	107.474
H16	C6	H18	107.692	H17	C6	H18	107.568
H19	C7	H20	106.095	H21	C8	H22	107.729
H21	C8	H23	107.549	H22	C8	H23	107.450

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PM6

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PM6

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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