CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-273.549164
Energy at 298.15K	-273.566666
Nuclear repulsion energy	316.304359

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=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3017	29.41
2	A	3156	3013	61.79
3	A	3152	3010	31.71
4	A	3147	3005	61.00
5	A	3146	3004	30.73
6	A	3140	2998	1.82
7	A	3131	2990	25.79
8	A	3109	2968	1.83
9	A	3094	2954	11.27
10	A	3080	2940	42.33
11	A	3078	2939	17.73
12	A	3074	2935	15.93
13	A	3069	2931	23.12
14	A	3069	2930	8.90
15	A	3066	2928	0.46
16	A	3050	2912	10.68
17	A	1611	1538	14.99
18	A	1607	1534	2.47
19	A	1604	1532	3.85
20	A	1603	1531	6.01
21	A	1597	1525	3.33
22	A	1595	1522	1.02
23	A	1592	1520	0.54
24	A	1585	1513	0.08
25	A	1576	1505	0.26
26	A	1496	1429	5.64
27	A	1492	1425	3.29
28	A	1479	1412	7.02
29	A	1434	1369	2.52
30	A	1429	1364	3.61
31	A	1424	1360	1.41
32	A	1401	1337	0.22
33	A	1396	1333	0.43
34	A	1382	1320	0.38
35	A	1342	1281	0.03
36	A	1320	1260	0.88
37	A	1263	1206	0.17
38	A	1237	1181	5.15
39	A	1196	1142	1.00
40	A	1123	1073	7.84
41	A	1098	1049	1.22
42	A	1061	1013	0.27
43	A	1022	976	0.67
44	A	1003	958	0.31
45	A	988	943	1.02
46	A	969	925	1.29
47	A	947	904	1.28
48	A	915	874	2.41
49	A	842	804	0.96
50	A	807	771	0.16
51	A	757	723	4.46
52	A	492	470	0.37
53	A	445	425	0.17
54	A	420	401	0.08
55	A	311	297	0.04
56	A	309	295	0.01
57	A	267	255	0.00
58	A	255	244	0.00
59	A	247	236	0.01
60	A	151	145	0.01
61	A	133	127	0.03
62	A	85	81	0.00
63	A	65	62	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49043.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 46827.0 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=FULL/3-21G

A	B	C
0.20083	0.03277	0.02987

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.846	-0.901	-0.044
C2	-1.649	0.033	-0.361
C3	-0.336	-0.578	0.196
C4	0.948	0.181	-0.223
C5	2.234	-0.513	0.290
C6	3.516	0.248	-0.134
C7	-1.913	1.444	0.222
H8	-3.777	-0.490	-0.452
H9	-2.685	-1.897	-0.472
H10	-2.958	-1.002	1.043
H11	-1.550	0.115	-1.452
H12	-0.401	-0.609	1.293
H13	-0.256	-1.617	-0.157
H14	0.986	0.243	-1.320
H15	0.920	1.207	0.164
H16	2.190	-0.581	1.385
H17	2.267	-1.538	-0.100
H18	4.415	-0.257	0.238
H19	3.578	0.307	-1.226
H20	3.501	1.268	0.266
H21	-1.993	1.381	1.314
H22	-1.107	2.140	-0.031
H23	-2.853	1.849	-0.171

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5502	2.5415	3.9487	5.1058	6.4655	2.5371	1.0963	1.0962	1.0968	2.1669	2.8015	2.6899	4.1981	4.3209	5.2447	5.1529	7.2949	6.6425	6.7144	2.7886	3.5025	2.7528
C2	1.5502		1.5516	2.6048	3.9756	5.1752	1.5489	2.1927	2.1927	2.1800	1.0995	2.1692	2.1696	2.8130	2.8738	4.2625	4.2281	6.1010	5.3058	5.3336	2.1768	2.2003	2.1871
C3	2.5415	1.5516		1.5493	2.5730	3.9538	2.5646	3.5022	2.7748	2.7875	2.1612	1.1002	1.1000	2.1730	2.1836	2.7926	2.7905	4.7625	4.2575	4.2591	2.7987	2.8339	3.5160
C4	3.9487	2.6048	1.5493		1.5497	2.5712	3.1585	4.7773	4.1920	4.2726	2.7845	2.1780	2.1648	1.0993	1.0971	2.1708	2.1711	3.5255	2.8180	2.8181	3.5280	2.8445	4.1509
C5	5.1058	3.9756	2.5730	1.5497		1.5499	4.5865	6.0568	5.1664	5.2691	4.2135	2.8216	2.7601	2.1732	2.1683	1.0977	1.0977	2.1966	2.1857	2.1858	4.7436	4.2779	5.6281
C6	6.4655	5.1752	3.9538	2.5712	1.5499		5.5711	7.3373	6.5701	6.6978	5.2369	4.2565	4.2078	2.7943	2.7835	2.1797	2.1798	1.0955	1.0957	1.0957	5.8076	4.9961	6.5678
C7	2.5371	1.5489	2.5646	3.1585	4.5865	5.5711		2.7693	3.4980	2.7837	2.1678	2.7656	3.5016	3.4966	2.8441	4.7216	5.1452	6.5529	5.7916	5.4175	1.0971	1.0946	1.0964
H8	1.0963	2.1927	3.5022	4.7773	6.0568	7.3373	2.7693		1.7806	1.7796	2.5151	3.8020	3.7088	4.8970	5.0325	6.2443	6.1442	8.2243	7.4384	7.5218	3.1312	3.7716	2.5311
H9	1.0962	2.1927	2.7748	4.1920	5.1664	6.5701	3.4980	1.7806		1.7803	2.5093	3.1606	2.4654	4.3332	4.7996	5.3803	4.9788	7.3214	6.6818	6.9876	3.7962	4.3562	3.7618
H10	1.0968	2.1800	2.7875	4.2726	5.2691	6.6978	2.7837	1.7796	1.7803		3.0751	2.5988	3.0198	4.7636	4.5490	5.1768	5.3754	7.4543	7.0412	6.8903	2.5853	3.8012	3.1009
H11	2.1669	1.0995	2.1612	2.7845	4.2135	5.2369	2.1678	2.5151	2.5093	3.0751		3.0633	2.5211	2.5432	3.1480	4.7463	4.3743	6.2112	5.1368	5.4587	3.0742	2.5131	2.5190
H12	2.8015	2.1692	1.1002	2.1780	2.8216	4.2565	2.7656	3.8020	3.1606	2.5988	3.0633		1.7723	3.0794	2.5139	2.5935	3.1508	4.9434	4.7981	4.4506	2.5479	3.1311	3.7682
H13	2.6899	2.1696	1.1000	2.1648	2.7601	4.2078	3.5016	3.7088	2.4654	3.0198	2.5211	1.7723		2.5215	3.0762	3.0715	2.5247	4.8809	4.4206	4.7557	3.7641	3.8539	4.3317
H14	4.1981	2.8130	2.1730	1.0993	2.1732	2.7943	3.4966	4.8970	4.3332	4.7636	2.5432	3.0794	2.5215		1.7711	3.0736	2.5105	3.7990	2.5941	3.1447	4.1361	3.1047	4.3175
H15	4.3209	2.8738	2.1836	1.0971	2.1683	2.7835	2.8441	5.0325	4.7996	4.5490	3.1480	2.5139	3.0762	1.7711		2.5101	3.0695	3.7896	3.1316	2.5836	3.1365	2.2396	3.8425
H16	5.2447	4.2625	2.7926	2.1708	1.0977	2.1797	4.7216	6.2443	5.3803	5.1768	4.7463	2.5935	3.0715	3.0736	2.5101		1.7689	2.5242	3.0873	2.5277	4.6208	4.5028	5.8108
H17	5.1529	4.2281	2.7905	2.1711	1.0977	2.1798	5.1452	6.1442	4.9788	5.3754	4.3743	3.1508	2.5247	2.5105	3.0695	1.7689		2.5241	2.5278	3.0874	5.3543	4.9914	6.1399
H18	7.2949	6.1010	4.7625	3.5255	2.1966	1.0955	6.5529	8.2243	7.3214	7.4543	6.2112	4.9434	4.8809	3.7990	3.7896	2.5242	2.5241		1.7777	1.7776	6.7008	6.0252	7.5783
H19	6.6425	5.3058	4.2575	2.8180	2.1857	1.0957	5.7916	7.4384	6.6818	7.0412	5.1368	4.7981	4.4206	2.5941	3.1316	3.0873	2.5278	1.7777		1.7764	6.2160	5.1705	6.6972
H20	6.7144	5.3336	4.2591	2.8181	2.1858	1.0957	5.4175	7.5218	6.9876	6.8903	5.4587	4.4506	4.7557	3.1447	2.5836	2.5277	3.0874	1.7776	1.7764		5.5941	4.6989	6.3959
H21	2.7886	2.1768	2.7987	3.5280	4.7436	5.8076	1.0971	3.1312	3.7962	2.5853	3.0742	2.5479	3.7641	4.1361	3.1365	4.6208	5.3543	6.7008	6.2160	5.5941		1.7800	1.7793
H22	3.5025	2.2003	2.8339	2.8445	4.2779	4.9961	1.0946	3.7716	4.3562	3.8012	2.5131	3.1311	3.8539	3.1047	2.2396	4.5028	4.9914	6.0252	5.1705	4.6989	1.7800		1.7761
H23	2.7528	2.1871	3.5160	4.1509	5.6281	6.5678	1.0964	2.5311	3.7618	3.1009	2.5190	3.7682	4.3317	4.3175	3.8425	5.8108	6.1399	7.5783	6.6972	6.3959	1.7793	1.7761

picture of 2-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.039	C1	C2	C7	109.898
C1	C2	H11	108.532	C2	C1	H8	110.728
C2	C1	H9	110.729	C2	C1	H10	109.697
C2	C3	C4	114.284	C2	C3	H12	108.574
C2	C3	H13	108.618	C2	C7	H21	109.521
C2	C7	H22	111.522	C2	C7	H23	110.370
C3	C2	C7	111.609	C3	C2	H11	107.998
C3	C4	C5	112.256	C3	C4	H14	109.079
C3	C4	H15	110.027	C4	C3	H12	109.418
C4	C3	H13	108.402	C4	C5	C6	112.099
C4	C5	H16	108.969	C4	C5	H17	108.989
C5	C4	H14	109.063	C5	C4	H15	108.808
C5	C6	H18	111.104	C5	C6	H19	110.230
C5	C6	H20	110.239	C6	C5	H16	109.644
C6	C5	H17	109.652	C7	C2	H11	108.684
H8	C1	H9	108.606	H8	C1	H10	108.479
H9	C1	H10	108.539	H12	C3	H13	107.323
H14	C4	H15	107.488	H16	C5	H17	107.368
H18	C6	H19	108.441	H18	C6	H20	108.439
H19	C6	H20	108.310	H21	C7	H22	108.614
H21	C7	H23	108.422	H22	C7	H23	108.318

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (2-methylhexane)

using model chemistry: MP2=FULL/3-21G

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 (2-methylhexane)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₇H₁₆ (2-methylhexane)