CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-48.267067
Energy at 298.15K	-48.284095
Nuclear repulsion energy	182.581397

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3001	46.22
2	A	3067	2993	112.52
3	A	3063	2989	28.69
4	A	3062	2988	122.58
5	A	3060	2987	31.60
6	A	3056	2982	42.19
7	A	3029	2956	33.06
8	A	3011	2939	30.37
9	A	2993	2921	10.28
10	A	2963	2892	24.92
11	A	2962	2891	28.80
12	A	2956	2885	86.01
13	A	2955	2884	38.41
14	A	2950	2879	51.11
15	A	2936	2866	13.87
16	A	2933	2862	17.05
17	A	1539	1502	9.60
18	A	1535	1498	9.72
19	A	1533	1496	4.02
20	A	1527	1490	3.79
21	A	1525	1489	7.74
22	A	1521	1484	2.17
23	A	1518	1482	2.09
24	A	1512	1476	0.24
25	A	1501	1465	0.26
26	A	1447	1412	6.93
27	A	1446	1411	2.08
28	A	1437	1403	7.41
29	A	1407	1373	1.14
30	A	1394	1361	0.79
31	A	1376	1343	2.41
32	A	1355	1322	0.57
33	A	1324	1292	1.46
34	A	1300	1269	0.62
35	A	1296	1265	0.36
36	A	1276	1245	1.38
37	A	1228	1199	0.07
38	A	1196	1167	4.31
39	A	1172	1144	0.05
40	A	1099	1072	1.72
41	A	1069	1043	1.06
42	A	1045	1020	0.10
43	A	1029	1004	0.39
44	A	999	975	4.65
45	A	973	949	1.45
46	A	936	914	1.33
47	A	880	859	1.40
48	A	871	850	0.63
49	A	815	796	0.22
50	A	768	749	1.77
51	A	729	712	1.33
52	A	498	486	0.13
53	A	409	400	0.11
54	A	368	359	0.09
55	A	313	305	0.04
56	A	293	285	0.00
57	A	226	221	0.00
58	A	223	217	0.01
59	A	199	194	0.02
60	A	142	139	0.01
61	A	86	84	0.01
62	A	79	77	0.01
63	A	50	49	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47263.9 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 46129.6 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 MP2/CEP-121G

A	B	C
0.18445	0.03522	0.03167

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	0.135	-0.208
H2	-0.636	0.076	-1.318
C3	-0.728	1.636	0.212
C4	-1.763	-0.734	0.365
C5	0.791	-0.460	0.238
C6	-3.148	-0.468	-0.313
C7	2.046	0.298	-0.306
C8	3.378	-0.462	-0.001
H9	-0.548	1.740	1.299
H10	-0.003	2.274	-0.321
H11	-1.737	2.024	-0.010
H12	-1.839	-0.547	1.455
H13	-1.502	-1.802	0.231
H14	0.842	-1.513	-0.108
H15	0.828	-0.478	1.348
H16	-3.924	-1.129	0.109
H17	-3.477	0.575	-0.168
H18	-3.084	-0.662	-1.399
H19	2.096	1.307	0.141
H20	1.934	0.426	-1.401
H21	4.254	0.098	-0.371
H22	3.498	-0.610	1.087
H23	3.376	-1.456	-0.485

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		1.1120	1.5651	1.5690	1.5676	2.6310	2.6421	4.0167	2.2022	2.2202	2.2194	2.1901	2.1859	2.1843	2.1918	3.5811	2.9216	2.8777	2.9502	2.8062	4.8455	4.3514	4.2806
H2	1.1120		2.1871	2.1811	2.1778	2.7596	2.8750	4.2579	3.1025	2.4948	2.5919	3.0866	2.5838	2.4835	3.0908	3.7819	3.1056	2.5588	3.3326	2.5951	4.9802	4.8310	4.3737
C3	1.5651	2.1871		2.5904	2.5891	3.2490	3.1239	4.6164	1.1070	1.1031	1.1030	2.7474	3.5239	3.5331	2.8602	4.2274	2.9706	3.6644	2.8441	3.3403	5.2467	4.8655	5.1854
C4	1.5690	2.1811	2.5904		2.5718	1.5645	4.0033	5.1610	2.9099	3.5514	2.7834	1.1090	1.1075	2.7594	2.7827	2.2120	2.2210	2.2051	4.3710	4.2585	6.1184	5.3117	5.2581
C5	1.5676	2.1778	2.5891	2.5718		3.9772	1.5641	2.5978	2.7856	2.9009	3.5528	2.8993	2.6568	1.1093	1.1107	4.7644	4.4103	4.2119	2.1989	2.1862	3.5598	2.8408	2.8624
C6	2.6310	2.7596	3.2490	1.5645	3.9772		5.2503	6.5330	3.7725	4.1720	2.8798	2.2017	2.1872	4.1289	4.3085	1.1039	1.1031	1.1050	5.5545	5.2736	7.4233	6.7930	6.5998
C7	2.6421	2.8750	3.1239	4.0033	1.5641	5.2503		1.5633	3.3747	2.8465	4.1689	4.3489	4.1580	2.1838	2.1962	6.1529	5.5319	5.3330	1.1053	1.1082	2.2173	2.2073	2.2078
C8	4.0167	4.2579	4.6164	5.1610	2.5978	6.5330	1.5633		4.6857	4.3609	5.6870	5.4169	5.0656	2.7471	2.8851	7.3333	6.9347	6.6146	2.1901	2.1983	1.1038	1.1047	1.1047
H9	2.2022	3.1025	1.1070	2.9099	2.7856	3.7725	3.3747	4.6857		1.7909	1.7912	2.6312	3.8201	3.8068	2.6103	4.5876	3.4765	4.4139	2.9186	3.8964	5.3427	4.6839	5.3657
H10	2.2202	2.4948	1.1031	3.5514	2.9009	4.1720	2.8465	4.3609	1.7909		1.7791	3.8060	4.3773	3.8851	3.3234	5.2097	3.8702	4.3904	2.3562	2.8868	4.7806	4.7490	5.0348
H11	2.2194	2.5919	1.1030	2.7834	3.5528	2.8798	4.1689	5.6870	1.7912	1.7791		2.9619	3.8407	4.3779	3.8316	3.8396	2.2701	3.3106	3.9019	4.2387	6.3028	5.9619	6.2025
H12	2.1901	3.0866	2.7474	1.1090	2.8993	2.2017	4.3489	5.4169	2.6312	3.8060	2.9619		1.7844	3.2498	2.6696	2.5496	2.5646	3.1166	4.5440	4.8318	6.3932	5.3498	5.6372
H13	2.1859	2.5838	3.5239	1.1075	2.6568	2.1872	4.1580	5.0656	3.8201	4.3773	3.8407	1.7844		2.3857	2.9028	2.5170	3.1156	2.5420	4.7559	4.4088	6.0911	5.2107	4.9419
H14	2.1843	2.4835	3.5331	2.7594	1.1093	4.1289	2.1838	2.7471	3.8068	3.8851	4.3779	3.2498	2.3857		1.7865	4.7863	4.7969	4.2194	3.0964	2.5738	3.7824	3.0495	2.5624
H15	2.1918	3.0908	2.8602	2.7827	1.1107	4.3085	2.1962	2.8851	2.6103	3.3234	3.8316	2.6696	2.9028	1.7865		4.9539	4.6834	4.7838	2.5001	3.0983	3.8762	2.6862	3.2873
H16	3.5811	3.7819	4.2274	2.2120	4.7644	1.1039	6.1529	7.3333	4.5876	5.2097	3.8396	2.5496	2.5170	4.7863	4.9539		1.7832	1.7883	6.4945	6.2469	8.2836	7.5044	7.3312
H17	2.9216	3.1056	2.9706	2.2210	4.4103	1.1031	5.5319	6.9347	3.4765	3.8702	2.2701	2.5646	3.1156	4.7969	4.6834	1.7832		1.7890	5.6290	5.5521	7.7480	7.1851	7.1540
H18	2.8777	2.5588	3.6644	2.2051	4.2119	1.1050	5.3330	6.6146	4.4139	4.3904	3.3106	3.1166	2.5420	4.2194	4.7838	1.7883	1.7890		5.7520	5.1354	7.4487	7.0363	6.5724
H19	2.9502	3.3326	2.8441	4.3710	2.1989	5.5545	1.1053	2.1901	2.9186	2.3562	3.9019	4.5440	4.7559	3.0964	2.5001	6.4945	5.6290	5.7520		1.7840	2.5263	2.5567	3.1089
H20	2.8062	2.5951	3.3403	4.2585	2.1862	5.2736	1.1082	2.1983	3.8964	2.8868	4.2387	4.8318	4.4088	2.5738	3.0983	6.2469	5.5521	5.1354	1.7840		2.5589	3.1159	2.5414
H21	4.8455	4.9802	5.2467	6.1184	3.5598	7.4233	2.2173	1.1038	5.3427	4.7806	6.3028	6.3932	6.0911	3.7824	3.8762	8.2836	7.7480	7.4487	2.5263	2.5589		1.7885	1.7886
H22	4.3514	4.8310	4.8655	5.3117	2.8408	6.7930	2.2073	1.1047	4.6839	4.7490	5.9619	5.3498	5.2107	3.0495	2.6862	7.5044	7.1851	7.0363	2.5567	3.1159	1.7885		1.7889
H23	4.2806	4.3737	5.1854	5.2581	2.8624	6.5998	2.2078	1.1047	5.3657	5.0348	6.2025	5.6372	4.9419	2.5624	3.2873	7.3312	7.1540	6.5724	3.1089	2.5414	1.7886	1.7889

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	109.821	C1	C3	H10	111.459
C1	C3	H11	111.397	C1	C4	C6	114.205
C1	C4	H12	108.508	C1	C4	H13	108.280
C1	C5	C7	115.054	C1	C5	H14	108.146
C1	C5	H15	108.636	H2	C1	C3	108.375
H2	C1	C4	107.663	H2	C1	C5	107.505
C3	C1	C4	111.486	C3	C1	C5	111.480
C4	C1	C5	110.157	C4	C6	H16	110.808
C4	C6	H17	111.561	C4	C6	H18	110.202
C5	C7	C8	112.329	C5	C7	H19	109.722
C5	C7	H20	108.586	C6	C4	H12	109.704
C6	C4	H13	108.679	C7	C5	H14	108.343
C7	C5	H15	109.210	C7	C8	H21	111.313
C7	C8	H22	110.470	C7	C8	H23	110.507
C8	C7	H19	109.099	C8	C7	H20	109.573
H9	C3	H10	108.258	H9	C3	H11	108.286
H10	C3	H11	107.501	H12	C4	H13	107.231
H14	C5	H15	107.171	H16	C6	H17	107.799
H16	C6	H18	108.120	H17	C6	H18	108.232
H19	C7	H20	107.408	H21	C8	H22	108.156
H21	C8	H23	108.165	H22	C8	H23	108.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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-121G

States and conformations

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