CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-275.396335
Energy at 298.15K	-275.413695
Nuclear repulsion energy	322.470737

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	2995	26.97
2	A	3182	2987	54.15
3	A	3175	2980	30.98
4	A	3172	2977	17.79
5	A	3171	2977	51.28
6	A	3171	2976	40.99
7	A	3137	2945	32.18
8	A	3119	2928	26.97
9	A	3103	2913	7.35
10	A	3099	2909	19.95
11	A	3095	2905	21.90
12	A	3095	2905	26.24
13	A	3089	2899	33.85
14	A	3078	2889	33.50
15	A	3064	2876	11.50
16	A	3053	2866	8.45
17	A	1577	1480	8.12
18	A	1572	1475	6.24
19	A	1568	1472	4.87
20	A	1560	1465	4.32
21	A	1560	1464	2.98
22	A	1558	1462	8.12
23	A	1556	1461	1.79
24	A	1553	1458	0.23
25	A	1543	1448	0.21
26	A	1476	1385	8.22
27	A	1475	1385	5.30
28	A	1474	1384	1.38
29	A	1462	1373	0.59
30	A	1439	1350	0.21
31	A	1433	1345	0.83
32	A	1384	1299	0.18
33	A	1372	1287	0.81
34	A	1345	1262	0.47
35	A	1333	1251	0.22
36	A	1304	1224	1.80
37	A	1248	1171	0.01
38	A	1221	1146	5.08
39	A	1215	1141	0.13
40	A	1136	1066	1.33
41	A	1105	1037	1.41
42	A	1090	1023	0.10
43	A	1075	1009	0.43
44	A	1035	971	3.53
45	A	1003	941	2.89
46	A	975	916	1.78
47	A	919	862	1.03
48	A	898	843	0.60
49	A	851	798	0.18
50	A	798	749	3.20
51	A	761	714	1.71
52	A	519	487	0.22
53	A	446	418	0.16
54	A	389	366	0.14
55	A	334	313	0.04
56	A	313	294	0.00
57	A	268	252	0.00
58	A	250	235	0.01
59	A	216	203	0.03
60	A	156	147	0.02
61	A	107	100	0.01
62	A	79	75	0.00
63	A	58	54	0.01

Unscaled Zero Point Vibrational Energy (zpe) 49000.3 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 45991.7 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 MP3/6-31G*

A	B	C
0.19403	0.03647	0.03283

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.132	-0.219
H2	-0.588	0.109	-1.320
C3	-0.764	1.585	0.229
C4	-1.703	-0.775	0.283
C5	0.787	-0.428	0.236
C6	-3.092	-0.427	-0.256
C7	2.015	0.277	-0.346
C8	3.321	-0.419	0.040
H9	-0.746	1.649	1.324
H10	0.024	2.235	-0.160
H11	-1.720	1.988	-0.116
H12	-1.717	-0.749	1.382
H13	-1.466	-1.811	0.005
H14	0.835	-1.491	-0.040
H15	0.836	-0.396	1.334
H16	-3.830	-1.170	0.065
H17	-3.435	0.550	0.096
H18	-3.091	-0.409	-1.352
H19	2.049	1.318	-0.007
H20	1.926	0.310	-1.441
H21	4.189	0.100	-0.378
H22	3.439	-0.448	1.129
H23	3.337	-1.452	-0.324

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		1.1015	1.5323	1.5368	1.5363	2.5843	2.5911	3.9374	2.1714	2.1860	2.1860	2.1576	2.1517	2.1540	2.1604	3.5220	2.9130	2.8165	2.8820	2.7837	4.7607	4.2686	4.2166
H2	1.1015		2.1468	2.1439	2.1446	2.7733	2.7838	4.1721	3.0645	2.4985	2.5024	3.0513	2.4927	2.4949	3.0544	3.7499	3.2102	2.5560	3.1840	2.5245	4.8685	4.7461	4.3397
C3	1.5323	2.1468		2.5406	2.5410	3.1148	3.1245	4.5533	1.0972	1.0935	1.0936	2.7713	3.4743	3.4770	2.7755	4.1243	2.8675	3.4475	2.8352	3.4128	5.2058	4.7545	5.1325
C4	1.5368	2.1439	2.5406		2.5146	1.5300	3.9148	5.0424	2.8073	3.4992	2.7922	1.0992	1.0978	2.6567	2.7746	2.1734	2.1889	2.1753	4.3064	4.1615	5.9932	5.2217	5.1216
C5	1.5363	2.1446	2.5410	2.5146		3.9100	1.5308	2.5414	2.8019	2.7988	3.4995	2.7719	2.6533	1.0992	1.1004	4.6785	4.3360	4.1899	2.1685	2.1568	3.4970	2.7987	2.8043
C6	2.5843	2.7733	3.1148	1.5300	3.9100		5.1558	6.4196	3.5092	4.0998	2.7812	2.1629	2.1510	4.0743	4.2382	1.0947	1.0937	1.0958	5.4347	5.2082	7.3009	6.6765	6.5108
C7	2.5911	2.7838	3.1245	3.9148	1.5308	5.1558		1.5293	3.5064	2.7989	4.1145	4.2379	4.0739	2.1476	2.1600	6.0345	5.4744	5.2483	1.0959	1.0983	2.1814	2.1750	2.1762
C8	3.9374	4.1721	4.5533	5.0424	2.5414	6.4196	1.5293		4.7393	4.2369	5.5879	5.2232	4.9852	2.7087	2.8013	7.1895	6.8250	6.5608	2.1534	2.1610	1.0947	1.0955	1.0954
H9	2.1714	3.0645	1.0972	2.8073	2.8019	3.5092	3.5064	4.7393		1.7716	1.7718	2.5878	3.7724	3.7713	2.5855	4.3637	3.1544	4.1104	3.1132	4.0713	5.4448	4.6849	5.3854
H10	2.1860	2.4985	1.0935	3.4992	2.7988	4.0998	2.7989	4.2369	1.7716		1.7620	3.7830	4.3149	3.8158	3.1328	5.1473	3.8562	4.2558	2.2279	2.9940	4.6850	4.5302	4.9595
H11	2.1860	2.5024	1.0936	2.7922	3.4995	2.7812	4.1145	5.5879	1.7718	1.7620		3.1199	3.8092	4.3173	3.7842	3.8018	2.2481	3.0247	3.8293	4.2262	6.2083	5.8394	6.1195
H12	2.1576	3.0513	2.7713	1.0992	2.7719	2.1629	4.2379	5.2232	2.5878	3.7830	3.1199		1.7565	3.0136	2.5775	2.5249	2.5088	3.0783	4.5144	4.7279	6.2202	5.1706	5.3800
H13	2.1517	2.4927	3.4743	1.0978	2.6533	2.1510	4.0739	4.9852	3.7724	4.3149	3.8092	1.7565		2.3234	3.0116	2.4494	3.0754	2.5390	4.7059	4.2535	5.9813	5.2136	4.8280
H14	2.1540	2.4949	3.4770	2.6567	1.0992	4.0743	2.1476	2.7087	3.7713	3.8158	4.3173	3.0136	2.3234		1.7575	4.6765	4.7347	4.2782	3.0609	2.5293	3.7279	3.0394	2.5189
H15	2.1604	3.0544	2.7755	2.7746	1.1004	4.2382	2.1600	2.8013	2.5855	3.1328	3.7842	2.5775	3.0116	1.7575		4.8968	4.5467	4.7577	2.4916	3.0636	3.7972	2.6115	3.1813
H16	3.5220	3.7499	4.1243	2.1734	4.6785	1.0947	6.0345	7.1895	4.3637	5.1473	3.8018	2.5249	2.4494	4.6765	4.8968		1.7647	1.7699	6.3834	6.1302	8.1302	7.3813	7.1827
H17	2.9130	3.2102	2.8675	2.1889	4.3360	1.0937	5.4744	6.8250	3.1544	3.8562	2.2481	2.5088	3.0754	4.7347	4.5467	1.7647		1.7699	5.5382	5.5817	7.6516	7.0225	7.0742
H18	2.8165	2.5560	3.4475	2.1753	4.1899	1.0958	5.2483	6.5608	4.1104	4.2558	3.0247	3.0783	2.5390	4.2782	4.7577	1.7699	1.7699		5.5860	5.0684	7.3617	6.9852	6.5925
H19	2.8820	3.1840	2.8352	4.3064	2.1685	5.4347	1.0959	2.1534	3.1132	2.2279	3.8293	4.5144	4.7059	3.0609	2.4916	6.3834	5.5382	5.5860		1.7567	2.4900	2.5186	3.0711
H20	2.7837	2.5245	3.4128	4.1615	2.1568	5.2082	1.0983	2.1610	4.0713	2.9940	4.2262	4.7279	4.2535	2.5293	3.0636	6.1302	5.5817	5.0684	1.7567		2.5086	3.0769	2.5181
H21	4.7607	4.8685	5.2058	5.9932	3.4970	7.3009	2.1814	1.0947	5.4448	4.6850	6.2083	6.2202	5.9813	3.7279	3.7972	8.1302	7.6516	7.3617	2.4900	2.5086		1.7706	1.7710
H22	4.2686	4.7461	4.7545	5.2217	2.7987	6.6765	2.1750	1.0955	4.6849	4.5302	5.8394	5.1706	5.2136	3.0394	2.6115	7.3813	7.0225	6.9852	2.5186	3.0769	1.7706		1.7692
H23	4.2166	4.3397	5.1325	5.1216	2.8043	6.5108	2.1762	1.0954	5.3854	4.9595	6.1195	5.3800	4.8280	2.5189	3.1813	7.1827	7.0742	6.5925	3.0711	2.5181	1.7710	1.7692

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	110.233	C1	C3	H10	111.621
C1	C3	H11	111.613	C1	C4	C6	114.847
C1	C4	H12	108.734	C1	C4	H13	108.361
C1	C5	C7	115.306	C1	C5	H14	108.498
C1	C5	H15	108.923	H2	C1	C3	108.076
H2	C1	C4	107.558	H2	C1	C5	107.639
C3	C1	C4	111.747	C3	C1	C5	111.803
C4	C1	C5	109.823	C4	C6	H16	110.705
C4	C6	H17	112.009	C4	C6	H18	110.788
C5	C7	C8	112.298	C5	C7	H19	110.188
C5	C7	H20	109.134	C6	C4	H12	109.610
C6	C4	H13	108.763	C7	C5	H14	108.375
C7	C5	H15	109.266	C7	C8	H21	111.394
C7	C8	H22	110.835	C7	C8	H23	110.939
C8	C7	H19	109.108	C8	C7	H20	109.564
H9	C3	H10	107.933	H9	C3	H11	107.939
H10	C3	H11	107.338	H12	C4	H13	106.168
H14	C5	H15	106.076	H16	C6	H17	107.495
H16	C6	H18	107.801	H17	C6	H18	107.871
H19	C7	H20	106.373	H21	C8	H22	107.885
H21	C8	H23	107.929	H22	C8	H23	107.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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