CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-276.352349
Energy at 298.15K	-276.369440
Nuclear repulsion energy	315.919410

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3006	54.82
2	A	3120	2999	136.40
3	A	3120	2999	92.89
4	A	3118	2997	97.21
5	A	3115	2994	44.21
6	A	3107	2987	7.42
7	A	3091	2971	55.46
8	A	3062	2944	2.59
9	A	3050	2932	9.31
10	A	3030	2913	8.90
11	A	3029	2912	49.84
12	A	3027	2910	128.12
13	A	3023	2906	31.62
14	A	3018	2901	7.40
15	A	3012	2896	13.69
16	A	3006	2890	10.09
17	A	1534	1474	32.52
18	A	1532	1473	2.73
19	A	1526	1467	6.20
20	A	1522	1463	3.73
21	A	1521	1462	10.21
22	A	1517	1458	3.83
23	A	1513	1454	0.25
24	A	1513	1454	3.79
25	A	1504	1446	0.46
26	A	1441	1385	11.74
27	A	1435	1379	10.46
28	A	1424	1369	18.44
29	A	1400	1346	0.40
30	A	1385	1332	4.23
31	A	1375	1322	2.77
32	A	1350	1298	0.60
33	A	1329	1278	0.33
34	A	1318	1267	0.84
35	A	1297	1247	0.93
36	A	1260	1211	1.37
37	A	1215	1168	0.77
38	A	1207	1160	7.83
39	A	1177	1131	2.19
40	A	1104	1062	9.20
41	A	1090	1048	0.08
42	A	1056	1015	0.80
43	A	1041	1001	2.77
44	A	979	942	0.08
45	A	959	922	0.78
46	A	940	904	3.70
47	A	926	890	4.49
48	A	911	876	3.25
49	A	827	795	1.95
50	A	797	766	0.25
51	A	745	716	8.07
52	A	479	460	0.56
53	A	433	417	0.17
54	A	405	389	0.17
55	A	300	289	0.01
56	A	298	287	0.05
57	A	238	229	0.04
58	A	230	221	0.01
59	A	201	193	0.02
60	A	136	131	0.02
61	A	124	119	0.04
62	A	76	73	0.01
63	A	53	51	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47847.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 45995.9 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 B3LYP/SDD

A	B	C
0.20061	0.03266	0.02970

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.845	-0.908	-0.045
C2	-1.653	0.030	-0.349
C3	-0.334	-0.574	0.198
C4	0.948	0.191	-0.199
C5	2.241	-0.521	0.259
C6	3.522	0.249	-0.125
C7	-1.926	1.446	0.210
H8	-3.782	-0.508	-0.455
H9	-2.686	-1.906	-0.474
H10	-2.978	-1.027	1.041
H11	-1.556	0.111	-1.445
H12	-0.397	-0.634	1.297
H13	-0.247	-1.612	-0.164
H14	0.974	0.317	-1.294
H15	0.931	1.204	0.230
H16	2.210	-0.660	1.351
H17	2.273	-1.530	-0.181
H18	4.424	-0.279	0.212
H19	3.593	0.376	-1.214
H20	3.529	1.250	0.328
H21	-1.993	1.422	1.308
H22	-1.134	2.154	-0.063
H23	-2.876	1.843	-0.174

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		1.5464	2.5448	3.9522	5.1092	6.4713	2.5399	1.0985	1.0987	1.0998	2.1588	2.8044	2.6941	4.2003	4.3354	5.2494	5.1572	7.3004	6.6680	6.7397	2.8257	3.5075	2.7543
C2	1.5464		1.5512	2.6112	3.9797	5.1847	1.5471	2.1977	2.1982	2.1916	1.1034	2.1745	2.1698	2.8067	2.8976	4.2767	4.2283	6.1111	5.3286	5.3672	2.1910	2.2053	2.1937
C3	2.5448	1.5512		1.5449	2.5755	3.9554	2.5729	3.5101	2.7859	2.8123	2.1593	1.1030	1.1024	2.1742	2.1827	2.7938	2.8019	4.7667	4.2795	4.2739	2.8238	2.8555	3.5277
C4	3.9522	2.6112	1.5449		1.5450	2.5751	3.1631	4.7884	4.2057	4.2939	2.7986	2.1749	2.1639	1.1025	1.1002	2.1720	2.1722	3.5312	2.8390	2.8389	3.5267	2.8650	4.1656
C5	5.1092	3.9797	2.5755	1.5450		1.5432	4.6082	6.0646	5.1703	5.3012	4.2093	2.8373	2.7492	2.1720	2.1661	1.1013	1.1012	2.1972	2.1917	2.1915	4.7752	4.3187	5.6528
C6	6.4713	5.1847	3.9554	2.5751	1.5432		5.5880	7.3500	6.5809	6.7257	5.2484	4.2617	4.2035	2.8040	2.7837	2.1741	2.1744	1.0982	1.0989	1.0989	5.8175	5.0311	6.5932
C7	2.5399	1.5471	2.5729	3.1631	4.6082	5.5880		2.7755	3.5054	2.8130	2.1590	2.8011	3.5090	3.4567	2.8678	4.7796	5.1619	6.5803	5.7998	5.4601	1.1000	1.0969	1.0986
H8	1.0985	2.1977	3.5101	4.7884	6.0646	7.3500	2.7755		1.7770	1.7756	2.5133	3.8131	3.7146	4.8989	5.0610	6.2596	6.1466	8.2360	7.4663	7.5599	3.1673	3.7746	2.5349
H9	1.0987	2.1982	2.7859	4.2057	5.1703	6.5809	3.5054	1.7770		1.7760	2.5078	3.1616	2.4764	4.3601	4.8229	5.3717	4.9821	7.3264	6.7221	7.0171	3.8391	4.3665	3.7665
H10	1.0998	2.1916	2.8123	4.2939	5.3012	6.7257	2.8130	1.7756	1.7760		3.0816	2.6230	3.0418	4.7826	4.5737	5.2099	5.4147	7.4858	7.0875	6.9309	2.6534	3.8391	3.1184
H11	2.1588	1.1034	2.1593	2.7986	4.2093	5.2484	2.1590	2.5133	2.5078	3.0816		3.0688	2.5144	2.5428	3.1922	4.7532	4.3534	6.2176	5.1611	5.5047	3.0809	2.5024	2.5215
H12	2.8044	2.1745	1.1030	2.1749	2.8373	4.2617	2.8011	3.8131	3.1616	2.6230	3.0688		1.7648	3.0817	2.5066	2.6078	3.1809	4.9548	4.8219	4.4618	2.6029	3.1889	3.8004
H13	2.6941	2.1698	1.1024	2.1639	2.7492	4.2035	3.5090	3.7146	2.4764	3.0418	2.5144	1.7648		2.5469	3.0783	3.0392	2.5214	4.8722	4.4498	4.7639	3.7978	3.8706	4.3414
H14	4.2003	2.8067	2.1742	1.1025	2.1720	2.8040	3.4567	4.8989	4.3601	4.7826	2.5428	3.0817	2.5469		1.7642	3.0783	2.5173	3.8111	2.6211	3.1672	4.0982	3.0551	4.2897
H15	4.3354	2.8976	2.1827	1.1002	2.1661	2.7837	2.8678	5.0610	4.8229	4.5737	3.1922	2.5066	3.0783	1.7642		2.5232	3.0735	3.7945	3.1398	2.6001	3.1243	2.2925	3.8813
H16	5.2494	4.2767	2.7938	2.1720	1.1013	2.1741	4.7796	6.2596	5.3717	5.2099	4.7532	2.6078	3.0392	3.0783	2.5232		1.7627	2.5192	3.0931	2.5372	4.6907	4.5939	5.8698
H17	5.1572	4.2283	2.8019	2.1722	1.1012	2.1744	5.1619	6.1466	4.9821	5.4147	4.3534	3.1809	2.5214	2.5173	3.0735	1.7627		2.5194	2.5383	3.0931	5.3975	5.0197	6.1553
H18	7.3004	6.1111	4.7667	3.5312	2.1972	1.0982	6.5803	8.2360	7.3264	7.4858	6.2176	4.9548	4.8722	3.8111	3.7945	2.5192	2.5194		1.7755	1.7754	6.7286	6.0736	7.6116
H19	6.6680	5.3286	4.2795	2.8390	2.1917	1.0989	5.7998	7.4663	6.7221	7.0875	5.1611	4.8219	4.4498	2.6211	3.1398	3.0931	2.5383	1.7755		1.7741	6.2179	5.1802	6.7141
H20	6.7397	5.3672	4.2739	2.8389	2.1915	1.0989	5.4601	7.5599	7.0171	6.9309	5.5047	4.4618	4.7639	3.1672	2.6001	2.5372	3.0931	1.7754	1.7741		5.6112	4.7663	6.4517
H21	2.8257	2.1910	2.8238	3.5267	4.7752	5.8175	1.1000	3.1673	3.8391	2.6534	3.0809	2.6029	3.7978	4.0982	3.1243	4.6907	5.3975	6.7286	6.2179	5.6112		1.7761	1.7758
H22	3.5075	2.2053	2.8555	2.8650	4.3187	5.0311	1.0969	3.7746	4.3665	3.8391	2.5024	3.1889	3.8706	3.0551	2.2925	4.5939	5.0197	6.0736	5.1802	4.7663	1.7761		1.7724
H23	2.7543	2.1937	3.5277	4.1656	5.6528	6.5932	1.0986	2.5349	3.7665	3.1184	2.5215	3.8004	4.3414	4.2897	3.8813	5.8698	6.1553	7.6116	6.7141	6.4517	1.7758	1.7724

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	110.479	C1	C2	C7	110.378
C1	C2	H11	107.945	C2	C1	H8	111.252
C2	C1	H9	111.286	C2	C1	H10	110.692
C2	C3	C4	115.000	C2	C3	H12	108.853
C2	C3	H13	108.529	C2	C7	H21	110.583
C2	C7	H22	111.915	C2	C7	H23	110.884
C3	C2	C7	112.284	C3	C2	H11	107.667
C3	C4	C5	112.926	C3	C4	H14	109.288
C3	C4	H15	110.087	C4	C3	H12	109.306
C4	C3	H13	108.501	C4	C5	C6	112.989
C4	C5	H16	109.173	C4	C5	H17	109.195
C5	C4	H14	109.101	C5	C4	H15	108.784
C5	C6	H18	111.463	C5	C6	H19	110.975
C5	C6	H20	110.961	C6	C5	H16	109.457
C6	C5	H17	109.491	C7	C2	H11	107.920
H8	C1	H9	107.947	H8	C1	H10	107.739
H9	C1	H10	107.769	H12	C3	H13	106.300
H14	C4	H15	106.443	H16	C5	H17	106.316
H18	C6	H19	107.821	H18	C6	H20	107.810
H19	C6	H20	107.645	H21	C7	H22	107.891
H21	C7	H23	107.739	H22	C7	H23	107.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.673
2	C	0.031
3	C	-0.326
4	C	-0.326
5	C	-0.309
6	C	-0.650
7	C	-0.674
8	H	0.194
9	H	0.195
10	H	0.189
11	H	0.163
12	H	0.165
13	H	0.164
14	H	0.163
15	H	0.179
16	H	0.174
17	H	0.173
18	H	0.198
19	H	0.193
20	H	0.193
21	H	0.186
22	H	0.206
23	H	0.192

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.017	-0.044	-0.062	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.804	-0.337	0.299
y	-0.337	-48.053	0.266
z	0.299	0.266	-47.019

Traceless
	x	y	z
x	-1.268	-0.337	0.299
y	-0.337	-0.141	0.266
z	0.299	0.266	1.409

Polar
3z²-r²	2.818
x²-y²	-0.751
xy	-0.337
xz	0.299
yz	0.266

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.979	0.099	-0.009
y	0.099	10.438	-0.013
z	-0.009	-0.013	9.660

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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

using model chemistry: B3LYP/SDD

States and conformations

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