CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-48.604031
Energy at 298.15K	-48.621195
Nuclear repulsion energy	184.249421

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 MP2/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3028	37.50
2	A	3182	3021	97.55
3	A	3178	3017	30.50
4	A	3174	3014	46.85
5	A	3172	3012	58.12
6	A	3170	3010	34.46
7	A	3153	2994	25.80
8	A	3135	2977	28.09
9	A	3120	2962	11.20
10	A	3089	2932	42.36
11	A	3082	2926	20.41
12	A	3079	2923	51.35
13	A	3077	2921	42.78
14	A	3075	2919	18.53
15	A	3072	2916	26.84
16	A	3059	2904	16.79
17	A	1546	1468	7.61
18	A	1533	1455	16.66
19	A	1531	1454	1.06
20	A	1529	1452	8.87
21	A	1524	1447	8.53
22	A	1524	1446	2.46
23	A	1518	1442	0.31
24	A	1515	1438	0.03
25	A	1504	1428	0.40
26	A	1446	1373	9.74
27	A	1445	1371	5.18
28	A	1443	1370	1.33
29	A	1435	1363	0.80
30	A	1412	1340	0.11
31	A	1403	1332	0.85
32	A	1356	1287	0.21
33	A	1353	1285	0.57
34	A	1323	1256	0.47
35	A	1309	1243	0.20
36	A	1274	1209	1.47
37	A	1220	1159	0.16
38	A	1202	1141	3.18
39	A	1200	1139	1.72
40	A	1124	1067	1.34
41	A	1090	1035	1.85
42	A	1077	1023	0.37
43	A	1063	1009	0.72
44	A	1023	971	4.58
45	A	990	940	4.73
46	A	962	913	1.97
47	A	908	862	1.92
48	A	883	838	0.97
49	A	839	796	0.27
50	A	784	745	5.27
51	A	746	708	2.73
52	A	505	479	0.25
53	A	432	410	0.14
54	A	380	361	0.13
55	A	328	311	0.03
56	A	307	291	0.01
57	A	259	246	0.01
58	A	239	227	0.01
59	A	203	192	0.00
60	A	150	142	0.01
61	A	102	97	0.01
62	A	76	73	0.00
63	A	52	49	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48534.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 46078.9 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 MP2/CEP-31G*

A	B	C
0.19133	0.03600	0.03241

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.128	-0.227
H2	-0.593	0.105	-1.337
C3	-0.769	1.591	0.232
C4	-1.712	-0.786	0.286
C5	0.792	-0.433	0.234
C6	-3.114	-0.424	-0.256
C7	2.028	0.295	-0.340
C8	3.342	-0.427	0.037
H9	-0.745	1.651	1.337
H10	0.024	2.248	-0.165
H11	-1.735	1.997	-0.113
H12	-1.720	-0.759	1.394
H13	-1.478	-1.829	-0.006
H14	0.850	-1.500	-0.064
H15	0.836	-0.411	1.343
H16	-3.856	-1.185	0.047
H17	-3.462	0.552	0.126
H18	-3.105	-0.375	-1.360
H19	2.065	1.333	0.036
H20	1.935	0.352	-1.442
H21	4.222	0.101	-0.371
H22	3.453	-0.483	1.136
H23	3.347	-1.460	-0.356

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		1.1102	1.5454	1.5475	1.5468	2.6004	2.6089	3.9629	2.1898	2.2028	2.2035	2.1746	2.1670	2.1689	2.1774	3.5465	2.9405	2.8188	2.9123	2.7965	4.7979	4.2948	4.2318
H2	1.1102		2.1677	2.1634	2.1624	2.7942	2.8100	4.2013	3.0924	2.5183	2.5260	3.0780	2.5089	2.5058	3.0803	3.7724	3.2512	2.5576	3.2336	2.5422	4.9110	4.7781	4.3513
C3	1.5454	2.1677		2.5576	2.5562	3.1301	3.1351	4.5832	1.1072	1.1035	1.1038	2.7884	3.5001	3.5018	2.7957	4.1559	2.8883	3.4433	2.8524	3.4133	5.2436	4.7900	5.1570
C4	1.5475	2.1634	2.5576		2.5291	1.5467	3.9425	5.0720	2.8248	3.5241	2.8116	1.1082	1.1075	2.6823	2.7836	2.1946	2.2085	2.1955	4.3377	4.1932	6.0358	5.2432	5.1435
C5	1.5468	2.1624	2.5562	2.5291		3.9371	1.5448	2.5569	2.8148	2.8174	3.5235	2.7860	2.6754	1.1093	1.1097	4.7127	4.3678	4.2108	2.1860	2.1758	3.5238	2.8102	2.8159
C6	2.6004	2.7942	3.1301	1.5467	3.9371		5.1928	6.4626	3.5296	4.1223	2.7897	2.1858	2.1710	4.1124	4.2616	1.1052	1.1036	1.1058	5.4770	5.2449	7.3563	6.7137	6.5446
C7	2.6089	2.8100	3.1351	3.9425	1.5448	5.1928		1.5458	3.5128	2.8037	4.1365	4.2617	4.1121	2.1643	2.1794	6.0797	5.5152	5.2755	1.1050	1.1075	2.2033	2.1944	2.1955
C8	3.9629	4.2013	4.5832	5.0720	2.5569	6.4626	1.5458		4.7649	4.2665	5.6279	5.2506	5.0193	2.7146	2.8251	7.2377	6.8738	6.5962	2.1741	2.1851	1.1051	1.1054	1.1056
H9	2.1898	3.0924	1.1072	2.8248	2.8148	3.5296	3.5128	4.7649		1.7901	1.7905	2.6003	3.8012	3.7995	2.5980	4.4035	3.1714	4.1173	3.1126	4.0737	5.4764	4.7135	5.4118
H10	2.2028	2.5183	1.1035	3.5241	2.8174	4.1223	2.8037	4.2665	1.7901		1.7777	3.8093	4.3469	3.8391	3.1625	5.1850	3.8872	4.2538	2.2460	2.9795	4.7200	4.5729	4.9828
H11	2.2035	2.5260	1.1038	2.8116	3.5235	2.7897	4.1365	5.6279	1.7905	1.7777		3.1411	3.8356	4.3493	3.8118	3.8274	2.2642	3.0095	3.8609	4.2362	6.2574	5.8850	6.1515
H12	2.1746	3.0780	2.7884	1.1082	2.7860	2.1858	4.2617	5.2506	2.6003	3.8093	3.1411		1.7783	3.0463	2.5802	2.5613	2.5216	3.1065	4.5326	4.7580	6.2581	5.1871	5.4062
H13	2.1670	2.5089	3.5001	1.1075	2.6754	2.1710	4.1121	5.0193	3.8012	4.3469	3.8356	1.7783		2.3518	3.0305	2.4645	3.1012	2.5676	4.7485	4.2975	6.0290	5.2375	4.8515
H14	2.1689	2.5058	3.5018	2.6823	1.1093	4.1124	2.1643	2.7146	3.7995	3.8391	4.3493	3.0463	2.3518		1.7794	4.7183	4.7788	4.3111	3.0841	2.5510	3.7456	3.0416	2.5142
H15	2.1774	3.0803	2.7957	2.7836	1.1097	4.2616	2.1794	2.8251	2.5980	3.1625	3.8118	2.5802	3.0305	1.7794		4.9293	4.5692	4.7789	2.5014	3.0898	3.8294	2.6264	3.2080
H16	3.5465	3.7724	4.1559	2.1946	4.7127	1.1052	6.0797	7.2377	4.4035	5.1850	3.8274	2.5613	2.4645	4.7183	4.9293		1.7826	1.7893	6.4345	6.1744	8.1911	7.4236	7.2198
H17	2.9405	3.2512	2.8883	2.2085	4.3678	1.1036	5.5152	6.8738	3.1714	3.8872	2.2642	2.5216	3.1012	4.7788	4.5692	1.7826		1.7878	5.5824	5.6238	7.7133	7.0645	7.1160
H18	2.8188	2.5576	3.4433	2.1955	4.2108	1.1058	5.2755	6.5962	4.1173	4.2538	3.0095	3.1065	2.5676	4.3111	4.7789	1.7893	1.7878		5.6208	5.0928	7.4088	7.0178	6.6188
H19	2.9123	3.2336	2.8524	4.3377	2.1860	5.4770	1.1050	2.1741	3.1126	2.2460	3.8609	4.5326	4.7485	3.0841	2.5014	6.4345	5.5824	5.6208		1.7790	2.5173	2.5364	3.0981
H20	2.7965	2.5422	3.4133	4.1932	2.1758	5.2449	1.1075	2.1851	4.0737	2.9795	4.2362	4.7580	4.2975	2.5510	3.0898	6.1744	5.6238	5.0928	1.7790		2.5381	3.1062	2.5412
H21	4.7979	4.9110	5.2436	6.0358	3.5238	7.3563	2.2033	1.1051	5.4764	4.7200	6.2574	6.2581	6.0290	3.7456	3.8294	8.1911	7.7133	7.4088	2.5173	2.5381		1.7895	1.7900
H22	4.2948	4.7781	4.7900	5.2432	2.8102	6.7137	2.1944	1.1054	4.7135	4.5729	5.8850	5.1871	5.2375	3.0416	2.6264	7.4236	7.0645	7.0178	2.5364	3.1062	1.7895		1.7866
H23	4.2318	4.3513	5.1570	5.1435	2.8159	6.5446	2.1955	1.1056	5.4118	4.9828	6.1515	5.4062	4.8515	2.5142	3.2080	7.2198	7.1160	6.6188	3.0981	2.5412	1.7900	1.7866

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	110.193	C1	C3	H10	111.439
C1	C3	H11	111.478	C1	C4	C6	114.369
C1	C4	H12	108.810	C1	C4	H13	108.266
C1	C5	C7	115.102	C1	C5	H14	108.363
C1	C5	H15	108.990	H2	C1	C3	108.311
H2	C1	C4	107.844	H2	C1	C5	107.816
C3	C1	C4	111.567	C3	C1	C5	111.514
C4	C1	C5	109.638	C4	C6	H16	110.592
C4	C6	H17	111.794	C4	C6	H18	110.624
C5	C7	C8	111.651	C5	C7	H19	110.062
C5	C7	H20	109.125	C6	C4	H12	109.731
C6	C4	H13	108.629	C7	C5	H14	108.149
C7	C5	H15	109.280	C7	C8	H21	111.348
C7	C8	H22	110.628	C7	C8	H23	110.701
C8	C7	H19	109.070	C8	C7	H20	109.777
H9	C3	H10	108.142	H9	C3	H11	108.154
H10	C3	H11	107.293	H12	C4	H13	106.756
H14	C5	H15	106.622	H16	C6	H17	107.618
H16	C6	H18	108.043	H17	C6	H18	108.027
H19	C7	H20	107.046	H21	C8	H22	108.096
H21	C8	H23	108.130	H22	C8	H23	107.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-31G*

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: MP2/CEP-31G*

States and conformations

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