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 MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-275.580624
Energy at 298.15K	-275.597973
HF Energy	-274.424879
Nuclear repulsion energy	323.247058

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3001	29.61
2	A	3212	2993	62.56
3	A	3206	2986	35.13
4	A	3202	2983	46.26
5	A	3201	2982	23.14
6	A	3200	2981	61.16
7	A	3169	2952	32.00
8	A	3150	2935	30.28
9	A	3133	2919	9.66
10	A	3123	2910	25.46
11	A	3119	2906	33.99
12	A	3118	2904	24.62
13	A	3116	2903	49.11
14	A	3104	2892	43.35
15	A	3089	2878	16.44
16	A	3079	2868	9.43
17	A	1568	1461	6.67
18	A	1562	1455	7.76
19	A	1559	1452	5.46
20	A	1553	1446	5.11
21	A	1551	1445	3.29
22	A	1550	1444	8.23
23	A	1548	1442	0.57
24	A	1544	1438	0.07
25	A	1533	1428	0.38
26	A	1471	1370	4.46
27	A	1470	1370	5.53
28	A	1469	1368	3.34
29	A	1457	1358	0.65
30	A	1434	1336	0.26
31	A	1423	1326	0.93
32	A	1381	1287	0.17
33	A	1364	1271	1.53
34	A	1339	1247	0.99
35	A	1327	1236	0.29
36	A	1298	1210	1.74
37	A	1242	1157	0.07
38	A	1218	1134	3.63
39	A	1212	1129	0.11
40	A	1132	1055	0.91
41	A	1103	1027	0.46
42	A	1086	1012	0.06
43	A	1070	997	0.32
44	A	1031	960	2.94
45	A	999	931	1.70
46	A	973	906	1.13
47	A	917	854	0.73
48	A	894	833	0.33
49	A	848	790	0.06
50	A	795	741	1.71
51	A	759	707	0.85
52	A	517	481	0.07
53	A	443	413	0.06
54	A	387	360	0.10
55	A	331	308	0.02
56	A	310	289	0.00
57	A	266	248	0.00
58	A	247	230	0.01
59	A	213	199	0.01
60	A	155	144	0.01
61	A	103	96	0.01
62	A	78	73	0.00
63	A	53	50	0.01

Unscaled Zero Point Vibrational Energy (zpe) 49110.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 45751.7 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 MP3=FULL/6-31+G**

A	B	C
0.19508	0.03659	0.03294

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.156	-0.175
H2	-0.579	0.089	-1.270
C3	-0.788	1.624	0.209
C4	-1.714	-0.734	0.347
C5	0.794	-0.357	0.314
C6	-3.073	-0.509	-0.318
C7	2.012	0.174	-0.446
C8	3.333	-0.410	0.050
H9	-0.804	1.731	1.295
H10	0.003	2.264	-0.176
H11	-1.728	2.012	-0.177
H12	-1.808	-0.580	1.426
H13	-1.427	-1.779	0.209
H14	0.805	-1.449	0.248
H15	0.903	-0.111	1.376
H16	-3.812	-1.228	0.035
H17	-3.470	0.484	-0.116
H18	-2.997	-0.620	-1.400
H19	2.054	1.262	-0.367
H20	1.889	-0.054	-1.508
H21	4.186	-0.008	-0.497
H22	3.485	-0.189	1.106
H23	3.348	-1.493	-0.066

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		1.0970	1.5324	1.5391	1.5398	2.5915	2.5989	3.9529	2.1666	2.1852	2.1862	2.1525	2.1504	2.1573	2.1569	3.5287	2.9161	2.8254	2.8557	2.8075	4.7723	4.2687	4.2548
H2	1.0970		2.1421	2.1400	2.1432	2.7355	2.7202	4.1588	3.0539	2.5037	2.4927	3.0377	2.5292	2.5663	3.0387	3.7266	3.1374	2.5234	3.0201	2.4838	4.8285	4.7157	4.4017
C3	1.5324	2.1421		2.5372	2.5378	3.1701	3.2206	4.5984	1.0913	1.0879	1.0880	2.7168	3.4627	3.4616	2.6886	4.1599	2.9320	3.5366	2.9219	3.5961	5.2824	4.7274	5.1865
C4	1.5391	2.1400	2.5372		2.5371	1.5292	3.9167	5.0667	2.7933	3.4945	2.7956	1.0945	1.0927	2.6208	2.8803	2.1770	2.1858	2.1702	4.3232	4.1098	6.0046	5.2824	5.1355
C5	1.5398	2.1432	2.5378	2.5371		3.9216	1.5307	2.5530	2.8068	2.7819	3.4954	2.8389	2.6396	1.0938	1.0953	4.6959	4.3673	4.1692	2.1611	2.1473	3.5047	2.8096	2.8205
C6	2.5915	2.7355	3.1701	1.5292	3.9216		5.1324	6.4175	3.5731	4.1440	2.8609	2.1562	2.1449	4.0303	4.3399	1.0895	1.0882	1.0902	5.4240	5.1232	7.2786	6.7182	6.5008
C7	2.5989	2.7202	3.2206	3.9167	1.5307	5.1324		1.5272	3.6589	2.9119	4.1761	4.3207	4.0092	2.1389	2.1520	6.0095	5.5004	5.1608	1.0912	1.0931	2.1823	2.1706	2.1703
C8	3.9529	4.1588	4.5984	5.0667	2.5530	6.4175	1.5272		4.8219	4.2771	5.6155	5.3249	4.9559	2.7407	2.7845	7.1916	6.8632	6.4977	2.1459	2.1539	1.0897	1.0900	1.0899
H9	2.1666	3.0539	1.0913	2.7933	2.8068	3.5731	3.6589	4.8219		1.7607	1.7609	2.5230	3.7264	3.7143	2.5123	4.4026	3.2634	4.1953	3.3392	4.2777	5.5801	4.7028	5.4302
H10	2.1852	2.5037	1.0879	3.4945	2.7819	4.1440	2.9119	4.2771	1.7607		1.7492	3.7334	4.3062	3.8227	2.9763	5.1758	3.9027	4.3382	2.2907	3.2723	4.7715	4.4483	5.0322
H11	2.1862	2.4927	1.0880	2.7956	3.4954	2.8609	4.1761	5.6155	1.7609	1.7492		3.0494	3.8228	4.3101	3.7201	3.8577	2.3177	3.1679	3.8601	4.3732	6.2579	5.8023	6.1698
H12	2.1525	3.0377	2.7168	1.0945	2.8389	2.1562	4.3207	5.3249	2.5230	3.7334	3.0494		1.7502	2.9948	2.7515	2.5237	2.5045	3.0667	4.6390	4.7496	6.3209	5.3165	5.4444
H13	2.1504	2.5292	3.4627	1.0927	2.6396	2.1449	4.0092	4.9559	3.7264	4.3062	3.8228	1.7502		2.2567	3.0938	2.4539	3.0658	2.5295	4.6577	4.1141	5.9282	5.2399	4.7914
H14	2.1573	2.5663	3.4616	2.6208	1.0938	4.0303	2.1389	2.7407	3.7143	3.8227	4.3101	2.9948	2.2567		1.7523	4.6270	4.7054	4.2262	3.0473	2.4918	3.7502	3.0828	2.5626
H15	2.1569	3.0387	2.6886	2.8803	1.0953	4.3399	2.1520	2.7845	2.5123	2.9763	3.7201	2.7515	3.0938	1.7523		5.0269	4.6579	4.8139	2.4990	3.0484	3.7810	2.5970	3.1570
H16	3.5287	3.7266	4.1599	2.1770	4.6959	1.0895	6.0095	7.1916	4.4026	5.1758	3.8577	2.5237	2.4539	4.6270	5.0269		1.7518	1.7587	6.3844	6.0218	8.1078	7.4473	7.1653
H17	2.9161	3.1374	2.9320	2.1858	4.3673	1.0882	5.5004	6.8632	3.2634	3.9027	2.3177	2.5045	3.0658	4.7054	4.6579	1.7518		1.7583	5.5833	5.5628	7.6810	7.0928	7.0986
H18	2.8254	2.5234	3.5366	2.1702	4.1692	1.0902	5.1608	6.4977	4.1953	4.3382	3.1679	3.0667	2.5295	4.2262	4.8139	1.7587	1.7583		5.4881	4.9203	7.2658	6.9629	6.5424
H19	2.8557	3.0201	2.9219	4.3232	2.1611	5.4240	1.0912	2.1459	3.3392	2.2907	3.8601	4.6390	4.6577	3.0473	2.4990	6.3844	5.5833	5.4881		1.7493	2.4854	2.5149	3.0590
H20	2.8075	2.4838	3.5961	4.1098	2.1473	5.1232	1.0931	2.1539	4.2777	3.2723	4.3732	4.7496	4.1141	2.4918	3.0484	6.0218	5.5628	4.9203	1.7493		2.5103	3.0661	2.5064
H21	4.7723	4.8285	5.2824	6.0046	3.5047	7.2786	2.1823	1.0897	5.5801	4.7715	6.2579	6.3209	5.9282	3.7502	3.7810	8.1078	7.6810	7.2658	2.4854	2.5103		1.7592	1.7593
H22	4.2687	4.7157	4.7274	5.2824	2.8096	6.7182	2.1706	1.0900	4.7028	4.4483	5.8023	5.3165	5.2399	3.0828	2.5970	7.4473	7.0928	6.9629	2.5149	3.0661	1.7592		1.7587
H23	4.2548	4.4017	5.1865	5.1355	2.8205	6.5008	2.1703	1.0899	5.4302	5.0322	6.1698	5.4444	4.7914	2.5626	3.1570	7.1653	7.0986	6.5424	3.0590	2.5064	1.7593	1.7587

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	110.195	C1	C3	H10	111.887
C1	C3	H11	111.967	C1	C4	C6	115.257
C1	C4	H12	108.459	C1	C4	H13	108.396
C1	C5	C7	115.641	C1	C5	H14	108.817
C1	C5	H15	108.697	H2	C1	C3	107.961
H2	C1	C4	107.360	H2	C1	C5	107.554
C3	C1	C4	111.387	C3	C1	C5	111.386
C4	C1	C5	110.983	C4	C6	H16	111.365
C4	C6	H17	112.153	C4	C6	H18	110.778
C5	C7	C8	113.207	C5	C7	H19	109.883
C5	C7	H20	108.704	C6	C4	H12	109.418
C6	C4	H13	108.639	C7	C5	H14	108.008
C7	C5	H15	108.939	C7	C8	H21	111.916
C7	C8	H22	110.965	C7	C8	H23	110.943
C8	C7	H19	108.940	C8	C7	H20	109.461
H9	C3	H10	107.787	H9	C3	H11	107.798
H10	C3	H11	107.005	H12	C4	H13	106.300
H14	C5	H15	106.348	H16	C6	H17	107.109
H16	C6	H18	107.579	H17	C6	H18	107.636
H19	C7	H20	106.420	H21	C8	H22	107.626
H21	C8	H23	107.636	H22	C8	H23	107.562

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-275.579972
Energy at 298.15K
HF Energy	-274.423342
Nuclear repulsion energy	328.406562

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	2999	29.99
2	A	3210	2991	51.72
3	A	3208	2989	55.81
4	A	3201	2982	31.21
5	A	3201	2982	53.48
6	A	3198	2979	30.46
7	A	3166	2949	37.74
8	A	3151	2935	43.77
9	A	3139	2925	25.31
10	A	3125	2911	11.70
11	A	3123	2909	38.27
12	A	3121	2907	41.47
13	A	3117	2904	13.21
14	A	3105	2893	55.30
15	A	3096	2885	1.61
16	A	3092	2881	17.37
17	A	1571	1463	6.96
18	A	1561	1454	11.11
19	A	1558	1451	1.76
20	A	1556	1449	6.34
21	A	1551	1445	2.81
22	A	1549	1443	4.97
23	A	1546	1440	3.13
24	A	1540	1435	1.75
25	A	1532	1427	0.09
26	A	1472	1371	9.15
27	A	1470	1369	2.85
28	A	1469	1368	6.42
29	A	1451	1352	0.19
30	A	1433	1335	1.47
31	A	1424	1326	0.91
32	A	1414	1317	1.56
33	A	1362	1268	1.79
34	A	1342	1250	2.27
35	A	1320	1230	0.10
36	A	1298	1210	0.18
37	A	1231	1147	0.05
38	A	1221	1138	2.08
39	A	1209	1126	3.31
40	A	1127	1050	0.36
41	A	1107	1032	0.22
42	A	1088	1014	0.17
43	A	1055	983	0.19
44	A	1027	957	2.03
45	A	1000	932	2.82
46	A	960	894	1.20
47	A	905	843	0.58
48	A	883	823	0.47
49	A	858	799	0.64
50	A	795	741	1.02
51	A	759	707	2.41
52	A	502	468	0.03
53	A	452	421	0.09
54	A	422	393	0.08
55	A	353	329	0.06
56	A	315	294	0.02
57	A	272	254	0.00
58	A	247	230	0.02
59	A	221	206	0.01
60	A	192	179	0.01
61	A	120	112	0.02
62	A	74	69	0.00
63	A	67	63	0.01

Unscaled Zero Point Vibrational Energy (zpe) 49177.7 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 45813.9 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 MP3=FULL/6-31+G**

A	B	C
0.15660	0.04136	0.03977

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	0.042	0.041
H2	0.201	-0.078	1.113
C3	0.463	1.539	-0.263
C4	1.709	-0.668	-0.275
C5	-0.756	-0.631	-0.729
C6	2.895	-0.205	0.568
C7	-2.155	-0.067	-0.476
C8	-2.589	-0.135	0.987
H9	0.633	1.700	-1.329
H10	-0.459	2.049	0.010
H11	1.274	2.015	0.284
H12	1.938	-0.528	-1.336
H13	1.567	-1.740	-0.128
H14	-0.759	-1.695	-0.476
H15	-0.538	-0.565	-1.799
H16	3.777	-0.806	0.352
H17	3.150	0.835	0.375
H18	2.675	-0.304	1.632
H19	-2.211	0.966	-0.823
H20	-2.863	-0.632	-1.086
H21	-3.620	0.197	1.101
H22	-2.522	-1.156	1.364
H23	-1.966	0.494	1.622

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		1.0947	1.5288	1.5332	1.5335	2.5748	2.5967	3.1276	2.1653	2.1780	2.1767	2.1510	2.1445	2.1451	2.1472	3.5083	2.8944	2.8080	2.8895	3.5051	4.1473	3.4126	2.8706
H2	1.0947		2.1393	2.1329	2.1478	2.7517	2.8418	2.7930	3.0522	2.4853	2.4944	3.0360	2.4838	2.4625	3.0437	3.7279	3.1748	2.5380	3.2641	3.8114	3.8302	2.9389	2.2984
C3	1.5288	2.1393		2.5337	2.5316	3.1059	3.0788	3.6984	1.0918	1.0888	1.0884	2.7563	3.4626	3.4638	2.7905	4.1060	2.8505	3.4467	2.7913	4.0556	4.5086	4.3378	3.2471
C4	1.5332	2.1329	2.5337		2.5057	1.5278	3.9155	4.5106	2.8063	3.4873	2.7745	1.0938	1.0922	2.6808	2.7161	2.1659	2.1821	2.1687	4.2815	4.6428	5.5706	4.5629	4.2958
C5	1.5335	2.1478	2.5316	2.5057		3.8976	1.5304	2.5598	2.7795	2.7958	3.4854	2.7631	2.6431	1.0937	1.0943	4.6628	4.3158	4.1769	2.1628	2.1374	3.4983	2.7880	2.8737
C6	2.5748	2.7517	3.1059	1.5278	3.8976		5.1591	5.5002	3.5140	4.0796	2.7633	2.1554	2.1462	4.0826	4.1855	1.0890	1.0884	1.0902	5.4202	6.0060	6.5486	5.5568	5.0230
C7	2.5967	2.8418	3.0788	3.9155	1.5304	5.1591		1.5273	3.4102	2.7551	4.0836	4.2083	4.0960	2.1449	2.1489	6.0352	5.4489	5.2754	1.0910	1.0916	2.1680	2.1686	2.1795
C8	3.1276	2.7930	3.6984	4.5106	2.5598	5.5002	1.5273		4.3724	3.2032	4.4769	5.1034	4.5924	2.8151	3.4868	6.4323	5.8528	5.3057	2.1521	2.1492	1.0889	1.0903	1.0892
H9	2.1653	3.0522	1.0918	2.8063	2.7795	3.5140	3.4102	4.3724		1.7632	1.7640	2.5824	3.7625	3.7681	2.5934	4.3582	3.1608	4.1177	2.9810	4.2098	5.1239	5.0365	4.1135
H10	2.1780	2.4853	1.0888	3.4873	2.7958	4.0796	2.7551	3.2032	1.7632		1.7555	3.7681	4.2993	3.7877	3.1802	5.1200	3.8258	4.2416	2.2217	3.7635	3.8220	4.0447	2.6991
H11	2.1767	2.4944	1.0884	2.7745	3.4854	2.7633	4.0836	4.4769	1.7640	1.7555		3.0870	3.7893	4.2989	3.7788	3.7718	2.2181	3.0263	3.8045	5.0988	5.2843	5.0630	3.8216
H12	2.1510	3.0360	2.7563	1.0938	2.7631	2.1554	4.2083	5.1034	2.5824	3.7681	3.0870		1.7515	3.0623	2.5191	2.5115	2.5010	3.0656	4.4396	4.8087	6.1117	5.2509	5.0036
H13	2.1445	2.4838	3.4626	1.0922	2.6431	2.1462	4.0960	4.5924	3.7625	4.2993	3.7893	1.7515		2.3526	2.9333	2.4468	3.0651	2.5269	4.6990	4.6659	5.6713	4.3911	4.5319
H14	2.1451	2.4625	3.4638	2.6808	1.0937	4.0826	2.1449	2.8151	3.7681	3.7877	4.2989	3.0623	2.3526		1.7537	4.6961	4.7345	4.2630	3.0511	2.4347	3.7753	2.6043	3.2642
H15	2.1472	3.0437	2.7905	2.7161	1.0943	4.1855	2.1489	3.4868	2.5934	3.1802	3.7788	2.5191	2.9333	1.7537		4.8271	4.5046	4.7073	2.4694	2.4333	4.3003	3.7800	3.8558
H16	3.5083	3.7279	4.1060	2.1659	4.6628	1.0890	6.0352	6.4323	4.3582	5.1200	3.7718	2.5115	2.4468	4.6961	4.8271		1.7571	1.7615	6.3542	6.7959	7.5016	6.3888	6.0238
H17	2.8944	3.1748	2.8505	2.1821	4.3158	1.0884	5.4489	5.8528	3.1608	3.8258	2.2181	2.5010	3.0651	4.7345	4.5046	1.7571		1.7617	5.4953	6.3598	6.8387	6.0924	5.2774
H18	2.8080	2.5380	3.4467	2.1687	4.1769	1.0902	5.2754	5.3057	4.1177	4.2416	3.0263	3.0656	2.5269	4.2630	4.7073	1.7615	1.7617		5.6135	6.1773	6.3366	5.2729	4.7094
H19	2.8895	3.2641	2.7913	4.2815	2.1628	5.4202	1.0910	2.1521	2.9810	2.2217	3.8045	4.4396	4.6990	3.0511	2.4694	6.3542	5.4953	5.6135		1.7453	2.5054	3.0626	2.5017
H20	3.5051	3.8114	4.0556	4.6428	2.1374	6.0060	1.0916	2.1492	4.2098	3.7635	5.0988	4.8087	4.6659	2.4347	2.4333	6.7959	6.3598	6.1773	1.7453		2.4581	2.5277	3.0663
H21	4.1473	3.8302	4.5086	5.5706	3.4983	6.5486	2.1680	1.0889	5.1239	3.8220	5.2843	6.1117	5.6713	3.7753	4.3003	7.5016	6.8387	6.3366	2.5054	2.4581		1.7623	1.7586
H22	3.4126	2.9389	4.3378	4.5629	2.7880	5.5568	2.1686	1.0903	5.0365	4.0447	5.0630	5.2509	4.3911	2.6043	3.7800	6.3888	6.0924	5.2729	3.0626	2.5277	1.7623		1.7608
H23	2.8706	2.2984	3.2471	4.2958	2.8737	5.0230	2.1795	1.0892	4.1135	2.6991	3.8216	5.0036	4.5319	3.2642	3.8558	6.0238	5.2774	4.7094	2.5017	3.0663	1.7586	1.7608

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	110.318	C1	C3	H10	111.518
C1	C3	H11	111.438	C1	C4	C6	114.523
C1	C4	H12	108.780	C1	C4	H13	108.367
C1	C5	C7	115.884	C1	C5	H14	108.302
C1	C5	H15	108.440	H2	C1	C3	108.120
H2	C1	C4	107.330	H2	C1	C5	108.460
C3	C1	C4	111.674	C3	C1	C5	111.524
C4	C1	C5	109.581	C4	C6	H16	110.606
C4	C6	H17	111.941	C4	C6	H18	110.752
C5	C7	C8	113.680	C5	C7	H19	110.054
C5	C7	H20	108.043	C6	C4	H12	109.495
C6	C4	H13	108.870	C7	C5	H14	108.501
C7	C5	H15	108.776	C7	C8	H21	110.809
C7	C8	H22	110.772	C7	C8	H23	111.714
C8	C7	H19	109.423	C8	C7	H20	109.166
H9	C3	H10	107.918	H9	C3	H11	108.020
H10	C3	H11	107.474	H12	C4	H13	106.500
H14	C5	H15	106.550	H16	C6	H17	107.603
H16	C6	H18	107.857	H17	C6	H18	107.920
H19	C7	H20	106.190	H21	C8	H22	107.931
H21	C8	H23	107.679	H22	C8	H23	107.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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