CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-275.563217
Energy at 298.15K	-275.580475
HF Energy	-274.486999
Nuclear repulsion energy	323.995391

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3014	25.49
2	A	3172	3007	55.49
3	A	3167	3002	25.19
4	A	3164	2999	45.12
5	A	3162	2998	29.03
6	A	3158	2993	34.96
7	A	3133	2970	23.09
8	A	3114	2952	27.10
9	A	3098	2936	9.80
10	A	3079	2919	28.56
11	A	3077	2916	51.09
12	A	3075	2915	17.06
13	A	3070	2911	22.02
14	A	3062	2903	38.17
15	A	3048	2889	13.96
16	A	3043	2884	5.36
17	A	1537	1457	4.25
18	A	1530	1450	11.96
19	A	1528	1449	3.47
20	A	1524	1444	5.44
21	A	1519	1440	8.63
22	A	1518	1439	2.74
23	A	1515	1436	0.34
24	A	1506	1427	0.07
25	A	1494	1416	0.42
26	A	1435	1360	6.00
27	A	1433	1359	3.23
28	A	1432	1357	3.90
29	A	1418	1344	0.98
30	A	1400	1327	0.48
31	A	1395	1322	1.12
32	A	1353	1282	0.19
33	A	1345	1275	1.26
34	A	1318	1249	0.74
35	A	1303	1235	0.10
36	A	1276	1209	1.63
37	A	1223	1160	0.03
38	A	1199	1136	0.65
39	A	1198	1136	3.11
40	A	1118	1060	0.95
41	A	1088	1031	0.63
42	A	1071	1015	0.06
43	A	1054	999	0.40
44	A	1018	965	3.30
45	A	988	936	1.94
46	A	959	909	1.35
47	A	907	860	0.82
48	A	886	839	0.41
49	A	840	796	0.07
50	A	789	748	1.91
51	A	757	718	0.87
52	A	512	485	0.10
53	A	432	409	0.05
54	A	384	364	0.11
55	A	328	311	0.03
56	A	307	291	0.00
57	A	262	249	0.00
58	A	244	232	0.00
59	A	206	195	0.02
60	A	149	141	0.01
61	A	92	87	0.01
62	A	84	79	0.00
63	A	48	45	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48358.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 45839.4 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/TZVP

A	B	C
0.19719	0.03686	0.03313

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.122	-0.231
H2	-0.591	0.094	-1.328
C3	-0.749	1.568	0.219
C4	-1.698	-0.773	0.281
C5	0.781	-0.441	0.219
C6	-3.083	-0.411	-0.246
C7	2.006	0.308	-0.296
C8	3.303	-0.428	0.021
H9	-0.694	1.630	1.310
H10	0.023	2.218	-0.194
H11	-1.712	1.969	-0.094
H12	-1.700	-0.740	1.376
H13	-1.470	-1.805	-0.000
H14	0.848	-1.483	-0.115
H15	0.806	-0.463	1.315
H16	-3.820	-1.157	0.057
H17	-3.421	0.554	0.129
H18	-3.079	-0.368	-1.337
H19	2.045	1.307	0.143
H20	1.912	0.440	-1.378
H21	4.175	0.128	-0.327
H22	3.407	-0.578	1.097
H23	3.317	-1.410	-0.456

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		1.0981	1.5257	1.5300	1.5290	2.5721	2.5806	3.9175	2.1599	2.1779	2.1779	2.1470	2.1406	2.1425	2.1492	3.5071	2.9089	2.7877	2.8925	2.7502	4.7431	4.2482	4.1818
H2	1.0981		2.1433	2.1369	2.1364	2.7637	2.8030	4.1547	3.0548	2.4849	2.5093	3.0398	2.4787	2.4555	3.0417	3.7296	3.2163	2.5301	3.2535	2.5274	4.8705	4.7244	4.2780
C3	1.5257	2.1433		2.5272	2.5256	3.0964	3.0724	4.5214	1.0942	1.0900	1.0900	2.7519	3.4569	3.4596	2.7830	4.1095	2.8600	3.4060	2.8064	3.3019	5.1589	4.7586	5.0851
C4	1.5300	2.1369	2.5272		2.5018	1.5259	3.9010	5.0195	2.8000	3.4832	2.7680	1.0957	1.0940	2.6721	2.7265	2.1686	2.1807	2.1657	4.2838	4.1538	5.9722	5.1729	5.1087
C5	1.5290	2.1364	2.5256	2.5018		3.8925	1.5252	2.5298	2.7671	2.7963	3.4825	2.7541	2.6409	1.0955	1.0970	4.6596	4.3196	4.1625	2.1584	2.1462	3.4840	2.7720	2.7973
C6	2.5721	2.7637	3.0964	1.5259	3.8925		5.1400	6.3922	3.5068	4.0700	2.7516	2.1572	2.1466	4.0766	4.1912	1.0908	1.0898	1.0921	5.4223	5.1923	7.2787	6.6297	6.4815
C7	2.5806	2.8030	3.0724	3.9010	1.5252	5.1400		1.5252	3.4081	2.7552	4.0774	4.1985	4.0783	2.1402	2.1519	6.0178	5.4492	5.2340	1.0919	1.0946	2.1768	2.1655	2.1675
C8	3.9175	4.1547	4.5214	5.0195	2.5298	6.3922	1.5252		4.6771	4.2205	5.5605	5.1928	4.9675	2.6756	2.8130	7.1607	6.7967	6.5253	2.1472	2.1561	1.0908	1.0916	1.0915
H9	2.1599	3.0548	1.0942	2.8000	2.7671	3.5068	3.4081	4.6771		1.7676	1.7680	2.5754	3.7575	3.7544	2.5749	4.3714	3.1606	4.0849	2.9943	3.9286	5.3517	4.6621	5.3338
H10	2.1779	2.4849	1.0900	3.4832	2.7963	4.0700	2.7552	4.2205	1.7676		1.7556	3.7665	4.2957	3.7925	3.1753	5.1206	3.8383	4.1966	2.2434	2.8516	4.6507	4.5761	4.9079
H11	2.1779	2.5093	1.0900	2.7680	3.4825	2.7516	4.0774	5.5605	1.7680	1.7556		3.0830	3.7837	4.2979	3.7745	3.7733	2.2298	2.9789	3.8224	4.1379	6.1730	5.8408	6.0704
H12	2.1470	3.0398	2.7519	1.0957	2.7541	2.1572	4.1985	5.1928	2.5754	3.7665	3.0830		1.7556	3.0440	2.5218	2.5319	2.4888	3.0664	4.4422	4.6931	6.1778	5.1167	5.3830
H13	2.1406	2.4787	3.4569	1.0940	2.6409	2.1466	4.0783	4.9675	3.7575	4.2957	3.7837	1.7556		2.3426	2.9512	2.4393	3.0649	2.5386	4.6965	4.2867	5.9752	5.1466	4.8247
H14	2.1425	2.4555	3.4596	2.6721	1.0955	4.0766	2.1402	2.6756	3.7544	3.7925	4.2979	3.0440	2.3426		1.7569	4.6827	4.7364	4.2609	3.0465	2.5348	3.7023	2.9724	2.4939
H15	2.1492	3.0417	2.7830	2.7265	1.0970	4.1912	2.1519	2.8130	2.5749	3.1753	3.7745	2.5218	2.9512	1.7569		4.8442	4.5068	4.7049	2.4580	3.0487	3.7940	2.6124	3.2156
H16	3.5071	3.7296	4.1095	2.1686	4.6596	1.0908	6.0178	7.1607	4.3714	5.1206	3.7733	2.5319	2.4393	4.6827	4.8442		1.7584	1.7649	6.3620	6.1210	8.1068	7.3244	7.1605
H17	2.9089	3.2163	2.8600	2.1807	4.3196	1.0898	5.4492	6.7967	3.1606	3.8383	2.2298	2.4888	3.0649	4.7364	4.5068	1.7584		1.7655	5.5174	5.5431	7.6217	6.9885	7.0433
H18	2.7877	2.5301	3.4060	2.1657	4.1625	1.0921	5.2340	6.5253	4.0849	4.1966	2.9789	3.0664	2.5386	4.2609	4.7049	1.7649	1.7655		5.5898	5.0558	7.3405	6.9306	6.5402
H19	2.8925	3.2535	2.8064	4.2838	2.1584	5.4223	1.0919	2.1472	2.9943	2.2434	3.8224	4.4422	4.6965	3.0465	2.4580	6.3620	5.5174	5.5898		1.7562	2.4799	2.5139	3.0596
H20	2.7502	2.5274	3.3019	4.1538	2.1462	5.1923	1.0946	2.1561	3.9286	2.8516	4.1379	4.6931	4.2867	2.5348	3.0487	6.1210	5.5431	5.0558	1.7562		2.5151	3.0661	2.5000
H21	4.7431	4.8705	5.1589	5.9722	3.4840	7.2787	2.1768	1.0908	5.3517	4.6507	6.1730	6.1778	5.9752	3.7023	3.7940	8.1068	7.6217	7.3405	2.4799	2.5151		1.7652	1.7654
H22	4.2482	4.7244	4.7586	5.1729	2.7720	6.6297	2.1655	1.0916	4.6621	4.5761	5.8408	5.1167	5.1466	2.9724	2.6124	7.3244	6.9885	6.9306	2.5139	3.0661	1.7652		1.7641
H23	4.1818	4.2780	5.0851	5.1087	2.7973	6.4815	2.1675	1.0915	5.3338	4.9079	6.0704	5.3830	4.8247	2.4939	3.2156	7.1605	7.0433	6.5402	3.0596	2.5000	1.7654	1.7641

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	109.969	C1	C3	H10	111.659
C1	C3	H11	111.651	C1	C4	C6	114.633
C1	C4	H12	108.571	C1	C4	H13	108.174
C1	C5	C7	115.331	C1	C5	H14	108.312
C1	C5	H15	108.737	H2	C1	C3	108.447
H2	C1	C4	107.664	H2	C1	C5	107.693
C3	C1	C4	111.591	C3	C1	C5	111.545
C4	C1	C5	109.736	C4	C6	H16	110.846
C4	C6	H17	111.877	C4	C6	H18	110.536
C5	C7	C8	112.063	C5	C7	H19	110.026
C5	C7	H20	108.906	C6	C4	H12	109.649
C6	C4	H13	108.916	C7	C5	H14	108.388
C7	C5	H15	109.206	C7	C8	H21	111.559
C7	C8	H22	110.596	C7	C8	H23	110.768
C8	C7	H19	109.146	C8	C7	H20	109.680
H9	C3	H10	108.046	H9	C3	H11	108.081
H10	C3	H11	107.281	H12	C4	H13	106.588
H14	C5	H15	106.511	H16	C6	H17	107.488
H16	C6	H18	107.905	H17	C6	H18	108.033
H19	C7	H20	106.883	H21	C8	H22	107.965
H21	C8	H23	107.999	H22	C8	H23	107.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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