CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-275.195814
Energy at 298.15K	-275.213432
Nuclear repulsion energy	319.866116

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3005	37.79
2	A	3244	2997	44.09
3	A	3242	2995	78.76
4	A	3242	2994	50.83
5	A	3238	2991	59.71
6	A	3232	2985	3.99
7	A	3212	2967	55.17
8	A	3189	2946	1.99
9	A	3179	2937	8.38
10	A	3167	2926	10.46
11	A	3166	2925	41.52
12	A	3162	2920	85.12
13	A	3160	2919	9.79
14	A	3152	2912	12.64
15	A	3145	2905	11.70
16	A	3140	2901	5.57
17	A	1617	1494	13.91
18	A	1615	1492	2.38
19	A	1608	1486	2.91
20	A	1605	1482	0.69
21	A	1603	1481	5.70
22	A	1600	1478	2.23
23	A	1596	1474	0.55
24	A	1595	1473	0.99
25	A	1587	1466	0.21
26	A	1529	1412	5.70
27	A	1524	1408	2.64
28	A	1520	1404	2.22
29	A	1515	1399	6.92
30	A	1484	1371	3.17
31	A	1467	1355	1.26
32	A	1431	1322	0.15
33	A	1417	1309	0.32
34	A	1402	1295	0.54
35	A	1360	1256	0.95
36	A	1337	1235	1.12
37	A	1287	1189	0.16
38	A	1275	1177	2.67
39	A	1244	1149	1.17
40	A	1163	1075	1.87
41	A	1143	1055	0.20
42	A	1112	1027	0.26
43	A	1096	1013	0.81
44	A	1031	952	0.23
45	A	1019	941	0.58
46	A	986	911	1.27
47	A	973	899	1.93
48	A	960	887	1.13
49	A	877	810	0.66
50	A	834	770	0.16
51	A	771	712	2.64
52	A	505	467	0.24
53	A	461	426	0.04
54	A	433	400	0.06
55	A	323	299	0.01
56	A	316	292	0.02
57	A	271	250	0.00
58	A	258	238	0.00
59	A	242	224	0.01
60	A	152	141	0.00
61	A	133	123	0.01
62	A	90	83	0.01
63	A	61	57	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50276.9 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 46440.8 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 CID/6-31G*

A	B	C
0.20556	0.03356	0.03050

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.806	-0.896	-0.037
C2	-1.633	0.030	-0.346
C3	-0.329	-0.569	0.185
C4	0.936	0.195	-0.191
C5	2.210	-0.519	0.248
C6	3.475	0.246	-0.117
C7	-1.899	1.428	0.206
H8	-3.736	-0.505	-0.447
H9	-2.647	-1.889	-0.455
H10	-2.938	-1.005	1.040
H11	-1.544	0.108	-1.432
H12	-0.393	-0.649	1.273
H13	-0.242	-1.591	-0.189
H14	0.962	0.342	-1.273
H15	0.920	1.191	0.252
H16	2.178	-0.677	1.327
H17	2.241	-1.511	-0.204
H18	4.368	-0.285	0.207
H19	3.546	0.392	-1.194
H20	3.485	1.230	0.350
H21	-1.947	1.407	1.295
H22	-1.126	2.136	-0.081
H23	-2.850	1.813	-0.160

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		1.5261	2.5082	3.9007	5.0375	6.3840	2.5059	1.0887	1.0888	1.0900	2.1322	2.7562	2.6608	4.1545	4.2807	5.1722	5.0864	7.2036	6.5836	6.6519	2.7959	3.4663	2.7119
C2	1.5261		1.5295	2.5786	3.9263	5.1170	1.5260	2.1724	2.1733	2.1663	1.0930	2.1487	2.1415	2.7733	2.8677	4.2217	4.1709	6.0339	5.2603	5.3026	2.1652	2.1820	2.1664
C3	2.5082	1.5295		1.5247	2.5397	3.9016	2.5400	3.4653	2.7436	2.7796	2.1329	1.0931	1.0919	2.1500	2.1591	2.7575	2.7643	4.7053	4.2237	4.2202	2.7849	2.8319	3.4847
C4	3.9007	2.5786	1.5247		1.5245	2.5402	3.1172	4.7308	4.1537	4.2379	2.7749	2.1504	2.1394	1.0925	1.0902	2.1469	2.1478	3.4878	2.8030	2.8040	3.4629	2.8338	4.1169
C5	5.0375	3.9263	2.5397	1.5245		1.5230	4.5468	5.9856	5.0951	5.2302	4.1602	2.8005	2.7110	2.1474	2.1413	1.0911	1.0910	2.1713	2.1668	2.1670	4.6994	4.2756	5.5855
C6	6.3840	5.1170	3.9016	2.5402	1.5230		5.5119	7.2568	6.4924	6.6348	5.1902	4.2068	4.1464	2.7673	2.7483	2.1492	2.1493	1.0883	1.0890	1.0890	5.7218	4.9738	6.5155
C7	2.5059	1.5260	2.5400	3.1172	4.5468	5.5119		2.7448	3.4633	2.7731	2.1335	2.7784	3.4662	3.3993	2.8302	4.7239	5.0935	6.4969	5.7174	5.3903	1.0903	1.0872	1.0887
H8	1.0887	2.1724	3.4653	4.7308	5.9856	7.2568	2.7448		1.7603	1.7597	2.4796	3.7616	3.6676	4.8446	5.0045	6.1768	6.0650	8.1326	7.3747	7.4691	3.1451	3.7308	2.4981
H9	1.0888	2.1733	2.7436	4.1537	5.0951	6.4924	3.4633	1.7603		1.7602	2.4818	3.0987	2.4384	4.3216	4.7660	5.2851	4.9088	7.2264	6.6412	6.9270	3.7970	4.3187	3.7188
H10	1.0900	2.1663	2.7796	4.2379	5.2302	6.6348	2.7731	1.7597	1.7602		3.0479	2.5795	3.0198	4.7300	4.5085	5.1346	5.3493	7.3878	6.9984	6.8355	2.6203	3.7950	3.0638
H11	2.1322	1.0930	2.1329	2.7749	4.1602	5.1902	2.1335	2.4796	2.4818	3.0479		3.0358	2.4754	2.5224	3.1758	4.6999	4.2958	6.1474	5.1039	5.4527	3.0479	2.4724	2.4956
H12	2.7562	2.1487	1.0931	2.1504	2.8005	4.2068	2.7784	3.7616	3.0987	2.5795	3.0358		1.7456	3.0503	2.4809	2.5726	3.1405	4.8928	4.7634	4.4077	2.5776	3.1823	3.7614
H13	2.6608	2.1415	1.0919	2.1394	2.7110	4.1464	3.4662	3.6676	2.4384	3.0198	2.4754	1.7456		2.5223	3.0470	2.9986	2.4836	4.8073	4.3919	4.7052	3.7550	3.8316	4.2878
H14	4.1545	2.7733	2.1500	1.0925	2.1474	2.7673	3.3993	4.8446	4.3216	4.7300	2.5224	3.0503	2.5223		1.7463	3.0464	2.4924	3.7656	2.5856	3.1288	4.0244	2.9999	4.2345
H15	4.2807	2.8677	2.1591	1.0902	2.1413	2.7483	2.8302	5.0045	4.7660	4.5085	3.1758	2.4809	3.0470	1.7463		2.4956	3.0418	3.7502	3.1025	2.5670	3.0590	2.2786	3.8432
H16	5.1722	4.2217	2.7575	2.1469	1.0911	2.1492	4.7239	6.1768	5.2851	5.1346	4.6999	2.5726	2.9986	3.0464	2.4956		1.7449	2.4905	3.0609	2.5098	4.6224	4.5624	5.8046
H17	5.0864	4.1709	2.7643	2.1478	1.0910	2.1493	5.0935	6.0650	4.9088	5.3493	4.2958	3.1405	2.4836	2.4924	3.0418	1.7449		2.4895	2.5109	3.0611	5.3200	4.9648	6.0794
H18	7.2036	6.0339	4.7053	3.4878	2.1713	1.0883	6.4969	8.1326	7.2264	7.3878	6.1474	4.8928	4.8073	3.7656	3.7502	2.4905	2.4895		1.7589	1.7588	6.6277	6.0103	7.5249
H19	6.5836	5.2603	4.2237	2.8030	2.1668	1.0890	5.7174	7.3747	6.6412	6.9984	5.1039	4.7634	4.3919	2.5856	3.1025	3.0609	2.5109	1.7589		1.7581	6.1159	5.1099	6.6328
H20	6.6519	5.3026	4.2202	2.8040	2.1670	1.0890	5.3903	7.4691	6.9270	6.8355	5.4527	4.4077	4.7052	3.1288	2.5670	2.5098	3.0611	1.7588	1.7581		5.5169	4.7193	6.3821
H21	2.7959	2.1652	2.7849	3.4629	4.6994	5.7218	1.0903	3.1451	3.7970	2.6203	3.0479	2.5776	3.7550	4.0244	3.0590	4.6224	5.3200	6.6277	6.1159	5.5169		1.7603	1.7598
H22	3.4663	2.1820	2.8319	2.8338	4.2756	4.9738	1.0872	3.7308	4.3187	3.7950	2.4724	3.1823	3.8316	2.9999	2.2786	4.5624	4.9648	6.0103	5.1099	4.7193	1.7603		1.7553
H23	2.7119	2.1664	3.4847	4.1169	5.5855	6.5155	1.0887	2.4981	3.7188	3.0638	2.4956	3.7614	4.2878	4.2345	3.8432	5.8046	6.0794	7.5249	6.6328	6.3821	1.7598	1.7553

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	110.343	C1	C2	C7	110.377
C1	C2	H11	107.848	C2	C1	H8	111.258
C2	C1	H9	111.334	C2	C1	H10	110.695
C2	C3	C4	115.193	C2	C3	H12	108.896
C2	C3	H13	108.399	C2	C7	H21	110.594
C2	C7	H22	112.131	C2	C7	H23	110.788
C3	C2	C7	112.461	C3	C2	H11	107.684
C3	C4	C5	112.795	C3	C4	H14	109.361
C3	C4	H15	110.206	C4	C3	H12	109.350
C4	C3	H13	108.564	C4	C5	C6	112.927
C4	C5	H16	109.211	C4	C5	H17	109.286
C5	C4	H14	109.170	C5	C4	H15	108.821
C5	C6	H18	111.421	C5	C6	H19	111.016
C5	C6	H20	111.037	C6	C5	H16	109.493
C6	C5	H17	109.511	C7	C2	H11	107.954
H8	C1	H9	107.876	H8	C1	H10	107.738
H9	C1	H10	107.781	H12	C3	H13	106.046
H14	C4	H15	106.272	H16	C5	H17	106.189
H18	C6	H19	107.775	H18	C6	H20	107.769
H19	C6	H20	107.656	H21	C7	H22	107.881
H21	C7	H23	107.722	H22	C7	H23	107.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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