CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-276.255481
Energy at 298.15K	-276.272461
Nuclear repulsion energy	319.028555

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3021	3014	43.18
2	A	3014	3006	90.67
3	A	3007	3000	61.94
4	A	3006	2999	30.87
5	A	3004	2996	113.44
6	A	3003	2996	25.07
7	A	2971	2964	42.95
8	A	2957	2949	33.24
9	A	2951	2944	24.86
10	A	2949	2942	35.68
11	A	2948	2940	47.69
12	A	2941	2934	25.16
13	A	2933	2926	47.60
14	A	2929	2922	24.75
15	A	2915	2907	8.55
16	A	2897	2890	8.48
17	A	1500	1496	8.40
18	A	1492	1489	13.61
19	A	1490	1486	0.73
20	A	1483	1479	4.70
21	A	1482	1478	7.05
22	A	1481	1477	6.04
23	A	1475	1471	0.81
24	A	1468	1464	0.03
25	A	1456	1452	0.17
26	A	1394	1391	6.23
27	A	1391	1387	2.98
28	A	1387	1383	3.45
29	A	1362	1359	0.48
30	A	1350	1346	1.19
31	A	1344	1341	2.07
32	A	1314	1311	0.10
33	A	1307	1303	0.89
34	A	1282	1279	0.81
35	A	1266	1263	0.55
36	A	1237	1233	2.32
37	A	1170	1167	0.02
38	A	1144	1141	5.91
39	A	1132	1130	0.18
40	A	1056	1054	3.01
41	A	1026	1024	0.39
42	A	1016	1014	0.57
43	A	996	994	0.45
44	A	969	967	1.99
45	A	954	952	3.39
46	A	910	908	2.46
47	A	855	853	0.66
48	A	849	847	0.64
49	A	799	797	0.48
50	A	756	754	2.48
51	A	727	725	1.94
52	A	493	492	0.13
53	A	428	427	0.15
54	A	365	364	0.14
55	A	311	310	0.03
56	A	288	288	0.00
57	A	252	252	0.00
58	A	236	235	0.00
59	A	209	208	0.03
60	A	150	150	0.01
61	A	104	104	0.01
62	A	76	76	0.00
63	A	62	61	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46369.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 46253.1 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 BLYP/6-311G*

A	B	C
0.18814	0.03556	0.03204

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.146	-0.205
H2	-0.594	0.114	-1.312
C3	-0.779	1.617	0.228
C4	-1.727	-0.770	0.301
C5	0.797	-0.414	0.257
C6	-3.123	-0.460	-0.276
C7	2.040	0.252	-0.375
C8	3.362	-0.425	0.043
H9	-0.769	1.708	1.327
H10	0.012	2.271	-0.166
H11	-1.736	2.022	-0.130
H12	-1.766	-0.721	1.404
H13	-1.471	-1.816	0.057
H14	0.828	-1.494	0.029
H15	0.863	-0.339	1.359
H16	-3.863	-1.198	0.069
H17	-3.491	0.532	0.025
H18	-3.117	-0.491	-1.377
H19	2.082	1.318	-0.101
H20	1.946	0.223	-1.475
H21	4.230	0.066	-0.423
H22	3.506	-0.386	1.134
H23	3.382	-1.485	-0.254

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.1075	1.5470	1.5543	1.5540	2.6178	2.6250	3.9882	2.1967	2.2064	2.2065	2.1802	2.1711	2.1724	2.1809	3.5602	2.9484	2.8682	2.9082	2.8263	4.8132	4.3300	4.2825
H2	1.1075		2.1598	2.1606	2.1622	2.7929	2.7990	4.2160	3.0880	2.5172	2.5185	3.0740	2.5235	2.5310	3.0760	3.7835	3.2183	2.5950	3.1742	2.5479	4.9056	4.8001	4.4143
C3	1.5470	2.1598		2.5697	2.5704	3.1724	3.1894	4.6204	1.1028	1.0991	1.0992	2.7971	3.5060	3.5073	2.7929	4.1788	2.9287	3.5336	2.8947	3.5026	5.2837	4.8155	5.2123
C4	1.5543	2.1606	2.5697		2.5487	1.5429	3.9609	5.1070	2.8479	3.5345	2.8253	1.1049	1.1036	2.6694	2.8307	2.1912	2.2104	2.1974	4.3621	4.1993	6.0587	5.3123	5.1883
C5	1.5540	2.1622	2.5704	2.5487		3.9563	1.5455	2.5744	2.8458	2.8294	3.5352	2.8241	2.6733	1.1046	1.1059	4.7289	4.3972	4.2417	2.1864	2.1745	3.5330	2.8477	2.8449
C6	2.6178	2.7929	3.1724	1.5429	3.9563		5.2130	6.4933	3.5792	4.1595	2.8468	2.1763	2.1634	4.0960	4.3106	1.1005	1.0997	1.1017	5.5031	5.2541	7.3737	6.7779	6.5858
C7	2.6250	2.7990	3.1894	3.9609	1.5455	5.2130		1.5426	3.5928	2.8699	4.1776	4.3121	4.0971	2.1631	2.1766	6.0946	5.5528	5.3054	1.1019	1.1043	2.1986	2.1981	2.1984
C8	3.9882	4.2160	4.6204	5.1070	2.5744	6.4933	1.5426		4.8233	4.3053	5.6574	5.3137	5.0291	2.7503	2.8253	7.2664	6.9198	6.6328	2.1674	2.1741	1.1005	1.1014	1.1014
H9	2.1967	3.0880	1.1028	2.8479	2.8458	3.5792	3.5928	4.8233		1.7763	1.7762	2.6264	3.8106	3.8066	2.6183	4.4271	3.2386	4.2023	3.2124	4.1748	5.5454	4.7641	5.4707
H10	2.2064	2.5172	1.0991	3.5345	2.8294	4.1595	2.8699	4.3053	1.7763		1.7661	3.8182	4.3535	3.8579	3.1403	5.2064	3.9161	4.3459	2.2796	3.1066	4.7669	4.5778	5.0476
H11	2.2065	2.5185	1.0992	2.8253	3.5352	2.8468	4.1776	5.6574	1.7762	1.7661		3.1428	3.8513	4.3547	3.8138	3.8640	2.3077	3.1268	3.8822	4.3134	6.2855	5.9051	6.2057
H12	2.1802	3.0740	2.7971	1.1049	2.8241	2.1763	4.3121	5.3137	2.6264	3.8182	3.1428		1.7608	3.0362	2.6571	2.5320	2.5397	3.1012	4.6073	4.7918	6.3172	5.2891	5.4620
H13	2.1711	2.5235	3.5060	1.1036	2.6733	2.1634	4.0971	5.0291	3.8106	4.3535	3.8513	1.7608		2.3216	3.0535	2.4707	3.0974	2.5539	4.7400	4.2642	6.0227	5.2889	4.8741
H14	2.1724	2.5310	3.5073	2.6694	1.1046	4.0960	2.1631	2.7503	3.8066	3.8579	4.3547	3.0362	2.3216		1.7621	4.7008	4.7710	4.3065	3.0819	2.5419	3.7698	3.1017	2.5695
H15	2.1809	3.0760	2.7929	2.8307	1.1059	4.3106	2.1766	2.8253	2.6183	3.1403	3.8138	2.6571	3.0535	1.7621		4.9741	4.6369	4.8322	2.5221	3.0851	3.8305	2.6524	3.2028
H16	3.5602	3.7835	4.1788	2.1912	4.7289	1.1005	6.0946	7.2664	4.4271	5.2064	3.8640	2.5320	2.4707	4.7008	4.9741		1.7697	1.7744	6.4576	6.1768	8.2061	7.4897	7.2580
H17	2.9484	3.2183	2.9287	2.2104	4.3972	1.0997	5.5528	6.9198	3.2386	3.9161	2.3077	2.5397	3.0974	4.7710	4.6369	1.7697		1.7757	5.6297	5.6493	7.7485	7.1437	7.1687
H18	2.8682	2.5950	3.5336	2.1974	4.2417	1.1017	5.3054	6.6328	4.2023	4.3459	3.1268	3.1012	2.5539	4.3065	4.8322	1.7744	1.7757		5.6502	5.1141	7.4294	7.0835	6.6697
H19	2.9082	3.1742	2.8947	4.3621	2.1864	5.5031	1.1019	2.1674	3.2124	2.2796	3.8822	4.6073	4.7400	3.0819	2.5221	6.4576	5.6297	5.6502		1.7618	2.5075	2.5411	3.0942
H20	2.8263	2.5479	3.5026	4.1993	2.1745	5.2541	1.1043	2.1741	4.1748	3.1066	4.3134	4.7918	4.2642	2.5419	3.0851	6.1768	5.6493	5.1141	1.7618		2.5193	3.0998	2.5439
H21	4.8132	4.9056	5.2837	6.0587	3.5330	7.3737	2.1986	1.1005	5.5454	4.7669	6.2855	6.3172	6.0227	3.7698	3.8305	8.2061	7.7485	7.4294	2.5075	2.5193		1.7754	1.7760
H22	4.3300	4.8001	4.8155	5.3123	2.8477	6.7779	2.1981	1.1014	4.7641	4.5778	5.9051	5.2891	5.2889	3.1017	2.6524	7.4897	7.1437	7.0835	2.5411	3.0998	1.7754		1.7749
H23	4.2825	4.4143	5.2123	5.1883	2.8449	6.5858	2.1984	1.1014	5.4707	5.0476	6.2057	5.4620	4.8741	2.5695	3.2028	7.2580	7.1687	6.6697	3.0942	2.5439	1.7760	1.7749

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.873	C1	C3	H10	111.873
C1	C3	H11	111.874	C1	C4	C6	115.382
C1	C4	H12	108.969	C1	C4	H13	108.344
C1	C5	C7	115.758	C1	C5	H14	108.406
C1	C5	H15	108.984	H2	C1	C3	107.757
H2	C1	C4	107.334	H2	C1	C5	107.476
C3	C1	C4	111.904	C3	C1	C5	111.970
C4	C1	C5	110.159	C4	C6	H16	110.862
C4	C6	H17	112.452	C4	C6	H18	111.283
C5	C7	C8	112.952	C5	C7	H19	110.231
C5	C7	H20	109.163	C6	C4	H12	109.437
C6	C4	H13	108.524	C7	C5	H14	108.274
C7	C5	H15	109.235	C7	C8	H21	111.477
C7	C8	H22	111.379	C7	C8	H23	111.405
C8	C7	H19	108.947	C8	C7	H20	109.324
H9	C3	H10	107.545	H9	C3	H11	107.533
H10	C3	H11	106.901	H12	C4	H13	105.746
H14	C5	H15	105.713	H16	C6	H17	107.094
H16	C6	H18	107.363	H17	C6	H18	107.538
H19	C7	H20	105.984	H21	C8	H22	107.472
H21	C8	H23	107.522	H22	C8	H23	107.367

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	H	0.173
3	C	-0.589
4	C	-0.362
5	C	-0.362
6	C	-0.590
7	C	-0.372
8	C	-0.583
9	H	0.187
10	H	0.200
11	H	0.200
12	H	0.182
13	H	0.187
14	H	0.184
15	H	0.179
16	H	0.196
17	H	0.197
18	H	0.191
19	H	0.191
20	H	0.184
21	H	0.195
22	H	0.192
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
	0.002	-0.016	-0.075	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.695	0.414	-0.279
y	0.414	-49.829	0.287
z	-0.279	0.287	-49.355

Traceless
	x	y	z
x	-1.103	0.414	-0.279
y	0.414	0.196	0.287
z	-0.279	0.287	0.907

Polar
3z²-r²	1.814
x²-y²	-0.866
xy	0.414
xz	-0.279
yz	0.287

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

	x	y	z
x	14.899	0.017	0.039
y	0.017	11.867	-0.088
z	0.039	-0.088	11.080

<r²> (average value of r²) Å²

<r²>	370.464
(<r²>)^1/2	19.247

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: BLYP/6-311G*

States and conformations

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All results from a given calculation for C7H16 (3-methylhexane)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)