CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-49.140525
Energy at 298.15K	-49.157666
Nuclear repulsion energy	181.252250

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	2992	61.39
2	A	3063	2984	77.89
3	A	3062	2984	174.92
4	A	3060	2982	104.13
5	A	3057	2979	51.35
6	A	3048	2970	6.96
7	A	3032	2954	57.96
8	A	3002	2926	3.22
9	A	2992	2915	8.20
10	A	2976	2901	11.92
11	A	2975	2899	60.63
12	A	2972	2896	145.80
13	A	2968	2892	32.43
14	A	2963	2887	7.66
15	A	2954	2879	19.01
16	A	2949	2874	8.58
17	A	1535	1496	15.16
18	A	1531	1492	7.85
19	A	1525	1486	4.28
20	A	1522	1483	4.92
21	A	1521	1482	4.79
22	A	1516	1477	2.72
23	A	1512	1473	0.24
24	A	1511	1473	2.21
25	A	1503	1465	0.26
26	A	1435	1399	7.33
27	A	1429	1392	4.82
28	A	1418	1381	10.52
29	A	1392	1357	0.66
30	A	1379	1344	5.00
31	A	1370	1335	4.18
32	A	1343	1309	0.32
33	A	1327	1293	0.34
34	A	1314	1281	0.67
35	A	1288	1255	0.35
36	A	1254	1222	1.04
37	A	1207	1177	0.21
38	A	1195	1165	5.41
39	A	1164	1135	1.69
40	A	1091	1063	4.54
41	A	1072	1044	0.17
42	A	1045	1018	0.63
43	A	1027	1000	0.92
44	A	969	945	0.01
45	A	949	925	0.12
46	A	932	909	1.79
47	A	919	896	2.10
48	A	899	876	2.16
49	A	817	796	1.07
50	A	790	770	0.08
51	A	739	720	3.79
52	A	474	462	0.36
53	A	429	418	0.06
54	A	401	391	0.07
55	A	296	288	0.01
56	A	293	286	0.02
57	A	238	232	0.01
58	A	231	225	0.00
59	A	207	201	0.02
60	A	136	132	0.01
61	A	123	120	0.02
62	A	74	72	0.01
63	A	53	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47266.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 46061.5 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/CEP-121G

A	B	C
0.19892	0.03226	0.02935

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.859	-0.916	-0.046
C2	-1.664	0.031	-0.350
C3	-0.335	-0.575	0.200
C4	0.955	0.193	-0.199
C5	2.256	-0.522	0.261
C6	3.544	0.250	-0.127
C7	-1.944	1.453	0.211
H8	-3.796	-0.519	-0.461
H9	-2.695	-1.915	-0.475
H10	-2.997	-1.035	1.039
H11	-1.566	0.111	-1.447
H12	-0.399	-0.634	1.301
H13	-0.250	-1.614	-0.160
H14	0.980	0.317	-1.295
H15	0.939	1.208	0.228
H16	2.226	-0.659	1.354
H17	2.287	-1.533	-0.176
H18	4.445	-0.281	0.209
H19	3.615	0.375	-1.218
H20	3.555	1.252	0.325
H21	-2.016	1.430	1.310
H22	-1.153	2.165	-0.059
H23	-2.893	1.847	-0.178

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		1.5546	2.5589	3.9754	5.1389	6.5084	2.5535	1.0993	1.0994	1.1007	2.1654	2.8189	2.7027	4.2216	4.3605	5.2807	5.1846	7.3359	6.7047	6.7809	2.8383	3.5221	2.7668
C2	1.5546		1.5603	2.6287	4.0051	5.2169	1.5548	2.2046	2.2056	2.2005	1.1045	2.1831	2.1767	2.8228	2.9148	4.3026	4.2527	6.1423	5.3609	5.4025	2.1993	2.2137	2.2001
C3	2.5589	1.5603		1.5537	2.5918	3.9788	2.5884	3.5241	2.7970	2.8287	2.1678	1.1042	1.1031	2.1821	2.1913	2.8105	2.8172	4.7889	4.3029	4.2995	2.8417	2.8703	3.5428
C4	3.9754	2.6287	1.5537		1.5535	2.5898	3.1874	4.8117	4.2246	4.3200	2.8149	2.1835	2.1726	1.1035	1.1012	2.1803	2.1804	3.5452	2.8539	2.8556	3.5544	2.8894	4.1889
C5	5.1389	4.0051	2.5918	1.5535		1.5509	4.6408	6.0946	5.1953	5.3344	4.2337	2.8532	2.7654	2.1798	2.1743	1.1022	1.1021	2.2032	2.1999	2.1999	4.8121	4.3515	5.6846
C6	6.5084	5.2169	3.9788	2.5898	1.5509		5.6279	7.3873	6.6126	6.7668	5.2794	4.2855	4.2268	2.8174	2.7981	2.1811	2.1814	1.0988	1.0997	1.0997	5.8624	5.0721	6.6323
C7	2.5535	1.5548	2.5884	3.1874	4.6408	5.6279		2.7882	3.5190	2.8265	2.1665	2.8157	3.5231	3.4797	2.8930	4.8121	5.1930	6.6198	5.8396	5.5037	1.1010	1.0977	1.0993
H8	1.0993	2.2046	3.5241	4.8117	6.0946	7.3873	2.7882		1.7783	1.7769	2.5180	3.8286	3.7232	4.9202	5.0871	6.2915	6.1737	8.2716	7.5030	7.6023	3.1787	3.7883	2.5482
H9	1.0994	2.2056	2.7970	4.2246	5.1953	6.6126	3.5190	1.7783		1.7774	2.5147	3.1732	2.4834	4.3777	4.8432	5.3983	5.0057	7.3563	6.7537	7.0524	3.8522	4.3815	3.7792
H10	1.1007	2.2005	2.8287	4.3200	5.3344	6.7668	2.8265	1.7769	1.7774		3.0891	2.6416	3.0523	4.8059	4.6023	5.2460	5.4448	7.5257	7.1274	6.9764	2.6674	3.8534	3.1307
H11	2.1654	1.1045	2.1678	2.8149	4.2337	5.2794	2.1665	2.5180	2.5147	3.0891		3.0770	2.5225	2.5595	3.2073	4.7774	4.3779	6.2475	5.1931	5.5382	3.0890	2.5127	2.5268
H12	2.8189	2.1831	1.1042	2.1835	2.8532	4.2855	2.8157	3.8286	3.1732	2.6416	3.0770		1.7656	3.0897	2.5165	2.6259	3.1950	4.9780	4.8450	4.4882	2.6217	3.2013	3.8160
H13	2.7027	2.1767	1.1031	2.1726	2.7654	4.2268	3.5231	3.7232	2.4834	3.0523	2.5225	1.7656		2.5557	3.0867	3.0555	2.5387	4.8944	4.4737	4.7883	3.8135	3.8859	4.3546
H14	4.2216	2.8228	2.1821	1.1035	2.1798	2.8174	3.4797	4.9202	4.3777	4.8059	2.5595	3.0897	2.5557		1.7651	3.0861	2.5263	3.8241	2.6364	3.1824	4.1231	3.0803	4.3119
H15	4.3605	2.9148	2.1913	1.1012	2.1743	2.7981	2.8930	5.0871	4.8432	4.6023	3.2073	2.5165	3.0867	1.7651		2.5322	3.0814	3.8092	3.1537	2.6184	3.1543	2.3178	3.9063
H16	5.2807	4.3026	2.8105	2.1803	1.1022	2.1811	4.8121	6.2915	5.3983	5.2460	4.7774	2.6259	3.0555	3.0861	2.5322		1.7635	2.5252	3.1006	2.5452	4.7290	4.6249	5.9024
H17	5.1846	4.2527	2.8172	2.1804	1.1021	2.1814	5.1930	6.1737	5.0057	5.4448	4.3779	3.1950	2.5387	2.5263	3.0814	1.7635		2.5241	2.5471	3.1007	5.4319	5.0515	6.1855
H18	7.3359	6.1423	4.7889	3.5452	2.2032	1.0988	6.6198	8.2716	7.3563	7.5257	6.2475	4.9780	4.8944	3.8241	3.8092	2.5252	2.5241		1.7764	1.7763	6.7737	6.1144	7.6504
H19	6.7047	5.3609	4.3029	2.8539	2.1999	1.0997	5.8396	7.5030	6.7537	7.1274	5.1931	4.8450	4.4737	2.6364	3.1537	3.1006	2.5471	1.7764		1.7754	6.2616	5.2223	6.7531
H20	6.7809	5.4025	4.2995	2.8556	2.1999	1.0997	5.5037	7.6023	7.0524	6.9764	5.5382	4.4882	4.7883	3.1824	2.6184	2.5452	3.1007	1.7763	1.7754		5.6603	4.8109	6.4954
H21	2.8383	2.1993	2.8417	3.5544	4.8121	5.8624	1.1010	3.1787	3.8522	2.6674	3.0890	2.6217	3.8135	4.1231	3.1543	4.7290	5.4319	6.7737	6.2616	5.6603		1.7774	1.7766
H22	3.5221	2.2137	2.8703	2.8894	4.3515	5.0721	1.0977	3.7883	4.3815	3.8534	2.5127	3.2013	3.8859	3.0803	2.3178	4.6249	5.0515	6.1144	5.2223	4.8109	1.7774		1.7734
H23	2.7668	2.2001	3.5428	4.1889	5.6846	6.6323	1.0993	2.5482	3.7792	3.1307	2.5268	3.8160	4.3546	4.3119	3.9063	5.9024	6.1855	7.6504	6.7531	6.4954	1.7766	1.7734

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	110.467	C1	C2	C7	110.409
C1	C2	H11	107.837	C2	C1	H8	111.180
C2	C1	H9	111.254	C2	C1	H10	110.772
C2	C3	C4	115.163	C2	C3	H12	108.828
C2	C3	H13	108.404	C2	C7	H21	110.645
C2	C7	H22	111.988	C2	C7	H23	110.816
C3	C2	C7	112.386	C3	C2	H11	107.648
C3	C4	C5	113.049	C3	C4	H14	109.239
C3	C4	H15	110.090	C4	C3	H12	109.305
C4	C3	H13	108.531	C4	C5	C6	113.072
C4	C5	H16	109.189	C4	C5	H17	109.199
C5	C4	H14	109.077	C5	C4	H15	108.781
C5	C6	H18	111.354	C5	C6	H19	111.042
C5	C6	H20	111.043	C6	C5	H16	109.427
C6	C5	H17	109.454	C7	C2	H11	107.915
H8	C1	H9	107.961	H8	C1	H10	107.739
H9	C1	H10	107.782	H12	C3	H13	106.240
H14	C4	H15	106.381	H16	C5	H17	106.274
H18	C6	H19	107.798	H18	C6	H20	107.789
H19	C6	H20	107.648	H21	C7	H22	107.876
H21	C7	H23	107.696	H22	C7	H23	107.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.497
2	C	0.107
3	C	-0.247
4	C	-0.247
5	C	-0.200
6	C	-0.473
7	C	-0.519
8	H	0.141
9	H	0.141
10	H	0.135
11	H	0.109
12	H	0.109
13	H	0.117
14	H	0.114
15	H	0.121
16	H	0.122
17	H	0.122
18	H	0.145
19	H	0.139
20	H	0.139
21	H	0.135
22	H	0.150
23	H	0.139

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

	x	y	z	Total
	0.036	-0.014	-0.068	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.963	-0.308	0.317
y	-0.308	-49.505	0.319
z	0.317	0.319	-48.629

Traceless
	x	y	z
x	-0.896	-0.308	0.317
y	-0.308	-0.209	0.319
z	0.317	0.319	1.105

Polar
3z²-r²	2.210
x²-y²	-0.458
xy	-0.308
xz	0.317
yz	0.319

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

	x	y	z
x	14.516	0.057	0.011
y	0.057	11.917	-0.034
z	0.011	-0.034	11.185

<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/CEP-121G

States and conformations

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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