CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-275.408375
Energy at 298.15K	-275.425781
Nuclear repulsion energy	318.369053

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	2990	33.00
2	A	3150	2982	37.23
3	A	3147	2979	59.20
4	A	3147	2979	38.35
5	A	3143	2975	58.17
6	A	3138	2970	3.57
7	A	3114	2948	55.16
8	A	3093	2927	1.88
9	A	3081	2916	9.32
10	A	3070	2906	27.08
11	A	3068	2904	21.77
12	A	3064	2900	51.55
13	A	3062	2899	28.66
14	A	3053	2890	11.51
15	A	3044	2882	13.81
16	A	3040	2877	5.18
17	A	1567	1483	10.10
18	A	1564	1481	6.70
19	A	1558	1474	3.04
20	A	1554	1471	0.94
21	A	1553	1470	5.78
22	A	1550	1467	2.33
23	A	1546	1463	0.59
24	A	1544	1462	1.12
25	A	1537	1455	0.25
26	A	1475	1396	5.69
27	A	1470	1391	4.02
28	A	1465	1386	0.72
29	A	1461	1383	7.79
30	A	1433	1356	3.30
31	A	1419	1343	0.94
32	A	1382	1308	0.15
33	A	1368	1295	0.33
34	A	1356	1283	0.55
35	A	1312	1242	0.59
36	A	1294	1225	1.06
37	A	1248	1181	0.17
38	A	1235	1169	2.46
39	A	1207	1142	1.10
40	A	1129	1068	1.99
41	A	1115	1055	0.19
42	A	1083	1025	0.34
43	A	1065	1008	0.83
44	A	1001	948	0.30
45	A	989	936	0.71
46	A	955	904	1.39
47	A	944	894	2.20
48	A	932	882	1.02
49	A	854	808	0.69
50	A	810	767	0.20
51	A	748	708	2.79
52	A	492	465	0.25
53	A	449	425	0.04
54	A	422	399	0.06
55	A	315	298	0.01
56	A	308	292	0.02
57	A	263	249	0.00
58	A	251	238	0.00
59	A	236	223	0.01
60	A	149	141	0.00
61	A	129	122	0.01
62	A	87	82	0.01
63	A	59	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48727.7 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 46120.8 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 CCD/6-31G*

A	B	C
0.20365	0.03331	0.03027

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.818	-0.897	-0.036
C2	-1.639	0.030	-0.348
C3	-0.331	-0.573	0.184
C4	0.939	0.196	-0.190
C5	2.218	-0.523	0.246
C6	3.487	0.249	-0.116
C7	-1.902	1.434	0.206
H8	-3.755	-0.500	-0.448
H9	-2.660	-1.898	-0.456
H10	-2.948	-1.003	1.050
H11	-1.550	0.107	-1.444
H12	-0.398	-0.656	1.281
H13	-0.242	-1.603	-0.194
H14	0.964	0.351	-1.280
H15	0.924	1.197	0.264
H16	2.186	-0.691	1.332
H17	2.248	-1.520	-0.218
H18	4.388	-0.288	0.205
H19	3.556	0.403	-1.200
H20	3.496	1.236	0.363
H21	-1.948	1.410	1.304
H22	-1.121	2.144	-0.085
H23	-2.860	1.823	-0.161

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		1.5319	2.5182	3.9161	5.0581	6.4096	2.5155	1.0972	1.0972	1.0985	2.1448	2.7662	2.6765	4.1728	4.2988	5.1917	5.1080	7.2364	6.6095	6.6764	2.8061	3.4830	2.7231
C2	1.5319		1.5356	2.5883	3.9415	5.1365	1.5320	2.1833	2.1837	2.1757	1.1022	2.1599	2.1547	2.7835	2.8821	4.2393	4.1869	6.0611	5.2783	5.3222	2.1748	2.1929	2.1778
C3	2.5182	1.5356		1.5308	2.5500	3.9172	2.5489	3.4826	2.7546	2.7899	2.1445	1.1022	1.1010	2.1618	2.1713	2.7685	2.7766	4.7278	4.2403	4.2363	2.7934	2.8427	3.5013
C4	3.9161	2.5883	1.5308		1.5306	2.5501	3.1244	4.7522	4.1719	4.2523	2.7884	2.1623	2.1520	1.1014	1.0991	2.1581	2.1588	3.5054	2.8134	2.8148	3.4698	2.8374	4.1332
C5	5.0581	3.9415	2.5500	1.5306		1.5292	4.5616	6.0130	5.1159	5.2500	4.1772	2.8162	2.7221	2.1597	2.1529	1.0999	1.0998	2.1834	2.1773	2.1775	4.7131	4.2866	5.6090
C6	6.4096	5.1365	3.9172	2.5501	1.5292		5.5280	7.2885	6.5200	6.6588	5.2114	4.2267	4.1645	2.7808	2.7595	2.1624	2.1624	1.0966	1.0974	1.0974	5.7366	4.9833	6.5403
C7	2.5155	1.5320	2.5489	3.1244	4.5616	5.5280		2.7567	3.4799	2.7826	2.1460	2.7904	3.4842	3.4052	2.8369	4.7428	5.1119	6.5220	5.7305	5.4039	1.0989	1.0956	1.0973
H8	1.0972	2.1833	3.4826	4.7522	6.0130	7.2885	2.7567		1.7756	1.7743	2.4944	3.7794	3.6908	4.8666	5.0278	6.2044	6.0933	8.1720	7.4052	7.4994	3.1598	3.7500	2.5062
H9	1.0972	2.1837	2.7546	4.1719	5.1159	6.5200	3.4799	1.7756		1.7750	2.4957	3.1103	2.4497	4.3437	4.7894	5.3037	4.9280	7.2596	6.6700	6.9555	3.8139	4.3409	3.7381
H10	1.0985	2.1757	2.7899	4.2523	5.2500	6.6588	2.7826	1.7743	1.7750		3.0669	2.5840	3.0383	4.7502	4.5223	5.1506	5.3732	7.4191	7.0247	6.8559	2.6247	3.8120	3.0760
H11	2.1448	1.1022	2.1445	2.7884	4.1772	5.2114	2.1460	2.4944	2.4957	3.0669		3.0553	2.4896	2.5311	3.1974	4.7221	4.3102	6.1756	5.1207	5.4768	3.0668	2.4859	2.5114
H12	2.7662	2.1599	1.1022	2.1623	2.8162	4.2267	2.7904	3.7794	3.1103	2.5840	3.0553		1.7601	3.0702	2.4933	2.5840	3.1611	4.9192	4.7868	4.4250	2.5835	3.1987	3.7802
H13	2.6765	2.1547	1.1010	2.1520	2.7221	4.1645	3.4842	3.6908	2.4497	3.0383	2.4896	1.7601		2.5399	3.0676	3.0091	2.4913	4.8298	4.4117	4.7265	3.7732	3.8508	4.3125
H14	4.1728	2.7835	2.1618	1.1014	2.1597	2.7808	3.4052	4.8666	4.3437	4.7502	2.5311	3.0702	2.5399		1.7604	3.0662	2.5059	3.7867	2.5942	3.1449	4.0343	2.9984	4.2479
H15	4.2988	2.8821	2.1713	1.0991	2.1529	2.7595	2.8369	5.0278	4.7894	4.5223	3.1974	2.4933	3.0676	1.7604		2.5099	3.0610	3.7697	3.1149	2.5738	3.0620	2.2805	3.8592
H16	5.1917	4.2393	2.7685	2.1581	1.0999	2.1624	4.7428	6.2044	5.3037	5.1506	4.7221	2.5840	3.0091	3.0662	2.5099		1.7589	2.5070	3.0807	2.5239	4.6371	4.5806	5.8320
H17	5.1080	4.1869	2.7766	2.1588	1.0998	2.1624	5.1119	6.0933	4.9280	5.3732	4.3102	3.1611	2.4913	2.5059	3.0610	1.7589		2.5056	2.5253	3.0808	5.3395	4.9798	6.1056
H18	7.2364	6.0611	4.7278	3.5054	2.1834	1.0966	6.5220	8.1720	7.2596	7.4191	6.1756	4.9192	4.8298	3.7867	3.7697	2.5070	2.5056		1.7733	1.7733	6.6512	6.0294	7.5587
H19	6.6095	5.2783	4.2403	2.8134	2.1773	1.0974	5.7305	7.4052	6.6700	7.0247	5.1207	4.7868	4.4117	2.5942	3.1149	3.0807	2.5253	1.7733		1.7722	6.1304	5.1141	6.6537
H20	6.6764	5.3222	4.2363	2.8148	2.1775	1.0974	5.4039	7.4994	6.9555	6.8559	5.4768	4.4250	4.7265	3.1449	2.5738	2.5239	3.0808	1.7733	1.7722		5.5270	4.7264	6.4044
H21	2.8061	2.1748	2.7934	3.4698	4.7131	5.7366	1.0989	3.1598	3.8139	2.6247	3.0668	2.5835	3.7732	4.0343	3.0620	4.6371	5.3395	6.6512	6.1304	5.5270		1.7751	1.7742
H22	3.4830	2.1929	2.8427	2.8374	4.2866	4.9833	1.0956	3.7500	4.3409	3.8120	2.4859	3.1987	3.8508	2.9984	2.2805	4.5806	4.9798	6.0294	5.1141	4.7264	1.7751		1.7703
H23	2.7231	2.1778	3.5013	4.1332	5.6090	6.5403	1.0973	2.5062	3.7381	3.0760	2.5114	3.7802	4.3125	4.2479	3.8592	5.8320	6.1056	7.5587	6.6537	6.4044	1.7742	1.7703

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	110.359	C1	C2	C7	110.377
C1	C2	H11	107.913	C2	C1	H8	111.213
C2	C1	H9	111.245	C2	C1	H10	110.531
C2	C3	C4	115.150	C2	C3	H12	108.826
C2	C3	H13	108.488	C2	C7	H21	110.425
C2	C7	H22	112.074	C2	C7	H23	110.758
C3	C2	C7	112.385	C3	C2	H11	107.642
C3	C4	C5	112.805	C3	C4	H14	109.342
C3	C4	H15	110.223	C4	C3	H12	109.337
C4	C3	H13	108.603	C4	C5	C6	112.899
C4	C5	H16	109.152	C4	C5	H17	109.214
C5	C4	H14	109.194	C5	C4	H15	108.797
C5	C6	H18	111.443	C5	C6	H19	110.912
C5	C6	H20	110.928	C6	C5	H16	109.580
C6	C5	H17	109.591	C7	C2	H11	107.996
H8	C1	H9	108.018	H8	C1	H10	107.815
H9	C1	H10	107.877	H12	C3	H13	106.049
H14	C4	H15	106.265	H16	C5	H17	106.182
H18	C6	H19	107.853	H18	C6	H20	107.848
H19	C6	H20	107.699	H21	C7	H22	107.979
H21	C7	H23	107.778	H22	C7	H23	107.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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 (2-methylhexane)

using model chemistry: CCD/6-31G*

States and conformations

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