CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-276.238080
Energy at 298.15K	-276.255256
Nuclear repulsion energy	319.586451

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3011	35.96
2	A	3143	3006	41.20
3	A	3140	3004	41.72
4	A	3136	3000	59.38
5	A	3132	2996	63.75
6	A	3128	2992	11.14
7	A	3103	2969	65.88
8	A	3082	2949	5.84
9	A	3070	2936	7.02
10	A	3059	2926	36.58
11	A	3056	2923	33.01
12	A	3052	2920	88.57
13	A	3051	2919	19.38
14	A	3041	2909	23.36
15	A	3036	2904	12.18
16	A	3029	2897	7.41
17	A	1513	1447	20.81
18	A	1512	1446	1.76
19	A	1507	1441	7.40
20	A	1504	1438	8.30
21	A	1501	1436	1.59
22	A	1497	1432	2.80
23	A	1491	1426	1.08
24	A	1490	1426	0.35
25	A	1480	1416	0.19
26	A	1421	1359	6.17
27	A	1416	1355	6.57
28	A	1413	1351	1.35
29	A	1405	1344	10.56
30	A	1382	1322	4.13
31	A	1368	1308	0.82
32	A	1335	1277	0.21
33	A	1334	1276	0.58
34	A	1315	1258	0.58
35	A	1274	1218	0.37
36	A	1250	1195	1.37
37	A	1201	1149	0.67
38	A	1198	1146	1.96
39	A	1174	1123	1.72
40	A	1101	1053	2.17
41	A	1094	1046	0.25
42	A	1059	1013	0.36
43	A	1037	992	0.84
44	A	974	932	0.38
45	A	962	920	0.91
46	A	924	884	1.78
47	A	916	877	3.49
48	A	908	868	0.20
49	A	838	802	0.68
50	A	787	753	0.30
51	A	733	701	2.96
52	A	471	451	0.23
53	A	431	412	0.03
54	A	399	382	0.04
55	A	302	289	0.01
56	A	295	282	0.04
57	A	252	241	0.00
58	A	242	231	0.00
59	A	221	212	0.02
60	A	143	137	0.02
61	A	125	119	0.00
62	A	81	78	0.02
63	A	58	55	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47866.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 45789.2 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 B1B95/6-31+G**

A	B	C
0.20536	0.03357	0.03050

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.815	-0.885	-0.030
C2	-1.635	0.030	-0.347
C3	-0.332	-0.578	0.176
C4	0.933	0.188	-0.189
C5	2.210	-0.522	0.243
C6	3.474	0.249	-0.112
C7	-1.883	1.430	0.205
H8	-3.748	-0.486	-0.435
H9	-2.668	-1.885	-0.446
H10	-2.941	-0.991	1.052
H11	-1.551	0.107	-1.440
H12	-0.399	-0.669	1.269
H13	-0.247	-1.602	-0.207
H14	0.960	0.348	-1.275
H15	0.912	1.185	0.265
H16	2.177	-0.694	1.325
H17	2.244	-1.515	-0.220
H18	4.373	-0.282	0.208
H19	3.548	0.408	-1.191
H20	3.482	1.233	0.366
H21	-1.932	1.410	1.299
H22	-1.094	2.129	-0.081
H23	-2.830	1.834	-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		1.5254	2.5098	3.9018	5.0454	6.3902	2.5066	1.0930	1.0931	1.0948	2.1370	2.7510	2.6721	4.1611	4.2728	5.1761	5.1011	7.2167	6.5958	6.6546	2.7949	3.4709	2.7219
C2	1.5254		1.5303	2.5785	3.9299	5.1193	1.5257	2.1765	2.1775	2.1688	1.0983	2.1512	2.1474	2.7744	2.8631	4.2258	4.1776	6.0421	5.2657	5.3048	2.1686	2.1847	2.1721
C3	2.5098	1.5303		1.5239	2.5441	3.9053	2.5373	3.4716	2.7480	2.7830	2.1364	1.0984	1.0970	2.1523	2.1596	2.7624	2.7696	4.7146	4.2308	4.2261	2.7877	2.8243	3.4888
C4	3.9018	2.5785	1.5239		1.5242	2.5423	3.1029	4.7362	4.1634	4.2359	2.7821	2.1533	2.1446	1.0976	1.0956	2.1493	2.1496	3.4944	2.8090	2.8094	3.4520	2.8090	4.1077
C5	5.0454	3.9299	2.5441	1.5242		1.5222	4.5352	5.9972	5.1117	5.2358	4.1681	2.8078	2.7214	2.1510	2.1456	1.0960	1.0959	2.1762	2.1708	2.1707	4.6912	4.2495	5.5789
C6	6.3902	5.1193	3.9053	2.5423	1.5222		5.4942	7.2664	6.5104	6.6365	5.1988	4.2129	4.1567	2.7717	2.7536	2.1529	2.1534	1.0923	1.0935	1.0935	5.7059	4.9399	6.5003
C7	2.5066	1.5257	2.5373	3.1029	4.5352	5.4942		2.7498	3.4686	2.7744	2.1370	2.7818	3.4703	3.3824	2.8057	4.7171	5.0877	6.4858	5.7002	5.3704	1.0951	1.0918	1.0931
H8	1.0930	2.1765	3.4716	4.7362	5.9972	7.2664	2.7498		1.7677	1.7655	2.4878	3.7620	3.6823	4.8545	4.9997	6.1849	6.0837	8.1492	7.3899	7.4744	3.1464	3.7428	2.5098
H9	1.0931	2.1775	2.7480	4.1634	5.1117	6.5104	3.4686	1.7677		1.7663	2.4903	3.0931	2.4494	4.3398	4.7692	5.2945	4.9309	7.2507	6.6673	6.9424	3.8004	4.3272	3.7334
H10	1.0948	2.1688	2.7830	4.2359	5.2358	6.6365	2.7744	1.7655	1.7663		3.0570	2.5715	3.0366	4.7355	4.4944	5.1344	5.3645	7.3968	7.0073	6.8314	2.6156	3.7984	3.0758
H11	2.1370	1.0983	2.1364	2.7821	4.1681	5.1988	2.1370	2.4878	2.4903	3.0570		3.0434	2.4779	2.5274	3.1828	4.7098	4.3032	6.1608	5.1139	5.4636	3.0566	2.4791	2.5011
H12	2.7510	2.1512	1.0984	2.1533	2.8078	4.2129	2.7818	3.7620	3.0931	2.5715	3.0434		1.7530	3.0581	2.4830	2.5772	3.1492	4.9039	4.7743	4.4151	2.5829	3.1835	3.7707
H13	2.6721	2.1474	1.0970	2.1446	2.7214	4.1567	3.4703	3.6823	2.4494	3.0366	2.4779	1.7530		2.5298	3.0553	3.0080	2.4921	4.8226	4.4057	4.7187	3.7658	3.8288	4.2994
H14	4.1611	2.7744	2.1523	1.0976	2.1510	2.7717	3.3824	4.8545	4.3398	4.7355	2.5274	3.0581	2.5298		1.7529	3.0543	2.4971	3.7745	2.5907	3.1359	4.0141	2.9694	4.2205
H15	4.2728	2.8631	2.1596	1.0956	2.1456	2.7536	2.8057	4.9997	4.7692	4.4944	3.1828	2.4830	3.0553	1.7529		2.5018	3.0500	3.7599	3.1108	2.5724	3.0341	2.2437	3.8215
H16	5.1761	4.2258	2.7624	2.1493	1.0960	2.1529	4.7171	6.1849	5.2945	5.1344	4.7098	2.5772	3.0080	3.0543	2.5018		1.7506	2.4977	3.0701	2.5169	4.6166	4.5444	5.8030
H17	5.1011	4.1776	2.7696	2.1496	1.0959	2.1534	5.0877	6.0837	4.9309	5.3645	4.3032	3.1492	2.4921	2.4971	3.0500	1.7506		2.4975	2.5186	3.0703	5.3197	4.9443	6.0801
H18	7.2167	6.0421	4.7146	3.4944	2.1762	1.0923	6.4858	8.1492	7.2507	7.3968	6.1608	4.9039	4.8226	3.7745	3.7599	2.4977	2.4975		1.7646	1.7645	6.6184	5.9824	7.5167
H19	6.5958	5.2657	4.2308	2.8090	2.1708	1.0935	5.7002	7.3899	6.6673	7.0073	5.1139	4.7743	4.4057	2.5907	3.1108	3.0701	2.5186	1.7646		1.7635	6.1024	5.0747	6.6169
H20	6.6546	5.3048	4.2261	2.8094	2.1707	1.0935	5.3704	7.4744	6.9424	6.8314	5.4636	4.4151	4.7187	3.1359	2.5724	2.5169	3.0703	1.7645	1.7635		5.4962	4.6843	6.3623
H21	2.7949	2.1686	2.7877	3.4520	4.6912	5.7059	1.0951	3.1464	3.8004	2.6156	3.0566	2.5829	3.7658	4.0141	3.0341	4.6166	5.3197	6.6184	6.1024	5.4962		1.7671	1.7658
H22	3.4709	2.1847	2.8243	2.8090	4.2495	4.9399	1.0918	3.7428	4.3272	3.7984	2.4791	3.1835	3.8288	2.9694	2.2437	4.5444	4.9443	5.9824	5.0747	4.6843	1.7671		1.7628
H23	2.7219	2.1721	3.4888	4.1077	5.5789	6.5003	1.0931	2.5098	3.7334	3.0758	2.5011	3.7707	4.2994	4.2205	3.8215	5.8030	6.0801	7.5167	6.6169	6.3623	1.7658	1.7628

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	110.441	C1	C2	C7	110.474
C1	C2	H11	107.961	C2	C1	H8	111.379
C2	C1	H9	111.452	C2	C1	H10	110.655
C2	C3	C4	115.185	C2	C3	H12	108.728
C2	C3	H13	108.517	C2	C7	H21	110.596
C2	C7	H22	112.088	C2	C7	H23	110.998
C3	C2	C7	112.254	C3	C2	H11	107.594
C3	C4	C5	113.154	C3	C4	H14	109.295
C3	C4	H15	109.988	C4	C3	H12	109.324
C4	C3	H13	108.726	C4	C5	C6	113.128
C4	C5	H16	109.136	C4	C5	H17	109.165
C5	C4	H14	109.171	C5	C4	H15	108.871
C5	C6	H18	111.622	C5	C6	H19	111.117
C5	C6	H20	111.109	C6	C5	H16	109.555
C6	C5	H17	109.599	C7	C2	H11	107.947
H8	C1	H9	107.915	H8	C1	H10	107.606
H9	C1	H10	107.662	H12	C3	H13	105.964
H14	C4	H15	106.118	H16	C5	H17	106.008
H18	C6	H19	107.662	H18	C6	H20	107.660
H19	C6	H20	107.478	H21	C7	H22	107.804
H21	C7	H23	107.603	H22	C7	H23	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

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