CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-272.889416
Energy at 298.15K	-272.905906
Nuclear repulsion energy	311.174206

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3373	3121	5.39
2	A	3372	3120	8.20
3	A	3370	3118	9.20
4	A	3369	3117	5.02
5	A	3369	3117	3.91
6	A	3368	3116	0.24
7	A	3344	3094	13.04
8	A	3328	3079	0.20
9	A	3319	3071	1.34
10	A	3249	3006	7.38
11	A	3237	2995	16.28
12	A	3227	2985	0.03
13	A	3220	2979	2.27
14	A	3208	2968	4.12
15	A	3207	2967	4.48
16	A	3205	2965	5.24
17	A	1657	1533	2.47
18	A	1654	1530	3.89
19	A	1652	1528	1.73
20	A	1648	1524	3.11
21	A	1646	1523	0.90
22	A	1644	1521	0.19
23	A	1643	1520	0.91
24	A	1629	1507	0.37
25	A	1621	1500	0.06
26	A	1539	1424	0.55
27	A	1532	1417	0.34
28	A	1521	1407	0.45
29	A	1489	1378	0.39
30	A	1464	1355	4.38
31	A	1449	1341	6.64
32	A	1415	1309	0.28
33	A	1396	1291	0.07
34	A	1381	1278	0.26
35	A	1347	1246	13.97
36	A	1322	1223	1.80
37	A	1267	1172	0.95
38	A	1246	1153	7.65
39	A	1211	1120	1.45
40	A	1144	1059	3.48
41	A	1098	1016	1.60
42	A	1096	1014	0.12
43	A	1067	987	0.60
44	A	1015	939	0.02
45	A	995	921	0.33
46	A	983	909	1.99
47	A	967	894	2.01
48	A	946	875	2.23
49	A	854	790	1.35
50	A	823	762	0.03
51	A	762	705	7.22
52	A	478	442	0.75
53	A	430	398	0.15
54	A	404	374	0.24
55	A	298	276	0.04
56	A	296	274	0.01
57	A	231	214	0.00
58	A	225	208	0.00
59	A	206	190	0.01
60	A	131	122	0.02
61	A	128	119	0.04
62	A	73	67	0.00
63	A	57	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50918.3 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 47109.6 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/STO-3G

A	B	C
0.19388	0.03165	0.02883

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.889	-0.928	-0.055
C2	-1.677	0.034	-0.354
C3	-0.335	-0.585	0.216
C4	0.964	0.185	-0.229
C5	2.276	-0.513	0.294
C6	3.576	0.250	-0.141
C7	-1.963	1.470	0.225
H8	-3.827	-0.515	-0.478
H9	-2.714	-1.927	-0.502
H10	-3.026	-1.054	1.038
H11	-1.573	0.121	-1.461
H12	-0.388	-0.609	1.327
H13	-0.260	-1.639	-0.133
H14	0.997	0.240	-1.340
H15	0.934	1.229	0.152
H16	2.240	-0.574	1.404
H17	2.314	-1.556	-0.092
H18	4.478	-0.267	0.243
H19	3.648	0.302	-1.247
H20	3.573	1.286	0.255
H21	-2.055	1.434	1.329
H22	-1.147	2.174	-0.035
H23	-2.909	1.871	-0.190

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		1.5760	2.5907	4.0145	5.1926	6.5715	2.5858	1.1088	1.1088	1.1088	2.1932	2.8746	2.7247	4.2564	4.3934	5.3437	5.2412	7.4023	6.7578	6.8377	2.8616	3.5571	2.8019
C2	1.5760		1.5839	2.6484	4.0424	5.2612	1.5748	2.2224	2.2233	2.2237	1.1154	2.2136	2.2039	2.8575	2.9150	4.3361	4.3043	6.1911	5.4061	5.4316	2.2222	2.2273	2.2182
C3	2.5907	1.5839		1.5749	2.6128	4.0149	2.6219	3.5606	2.8235	2.8530	2.2010	1.1124	1.1126	2.2081	2.2143	2.8359	2.8384	4.8237	4.3351	4.3334	2.8770	2.8868	3.5812
C4	4.0145	2.6484	1.5749		1.5752	2.6136	3.2288	4.8484	4.2502	4.3668	2.8215	2.2092	2.1993	1.1123	1.1113	2.2072	2.2074	3.5740	2.8727	2.8727	3.6204	2.9068	4.2249
C5	5.1926	4.0424	2.6128	1.5752		1.5693	4.6799	6.1509	5.2463	5.3812	4.2775	2.8582	2.8067	2.2069	2.2033	1.1123	1.1123	2.2168	2.2188	2.2186	4.8600	4.3636	5.7274
C6	6.5715	5.2612	4.0149	2.6136	1.5693		5.6829	7.4494	6.6653	6.8323	5.3169	4.3131	4.2756	2.8432	2.8327	2.2029	2.2032	1.1089	1.1088	1.1087	5.9390	5.1004	6.6848
C7	2.5858	1.5748	2.6219	3.2288	4.6799	5.6829		2.8125	3.5545	2.8575	2.1945	2.8315	3.5633	3.5673	2.9071	4.8198	5.2489	6.6710	5.9172	5.5392	1.1088	1.1079	1.1088
H8	1.1088	2.2224	3.5606	4.8484	6.1509	7.4494	2.8125		1.7983	1.7975	2.5397	3.8847	3.7559	4.9583	5.1085	6.3521	6.2408	8.3397	7.5588	7.6512	3.1944	3.8219	2.5722
H9	1.1088	2.2233	2.8235	4.2502	5.2463	6.6653	3.5545	1.7983		1.7977	2.5333	3.2385	2.4981	4.3783	4.8669	5.4770	5.0585	7.4182	6.7823	7.1008	3.8839	4.4147	3.8158
H10	1.1088	2.2237	2.8530	4.3668	5.3812	6.8323	2.8575	1.7975	1.7977		3.1212	2.6912	3.0607	4.8498	4.6557	5.3006	5.4822	7.5874	7.1842	7.0460	2.6868	3.8861	3.1747
H11	2.1932	1.1154	2.2010	2.8215	4.2775	5.3169	2.1945	2.5397	2.5333	3.1212		3.1162	2.5671	2.5762	3.1803	4.8201	4.4498	6.2986	5.2291	5.5488	3.1217	2.5358	2.5423
H12	2.8746	2.2136	1.1124	2.2092	2.8582	4.3131	2.8315	3.8847	3.2385	2.6912	3.1162		1.7906	3.1224	2.5498	2.6291	3.1955	4.9969	4.8726	4.5200	2.6373	3.1896	3.8484
H13	2.7247	2.2039	1.1126	2.1993	2.8067	4.2756	3.5633	3.7559	2.4981	3.0607	2.5671	1.7906		2.5629	3.1191	3.1214	2.5759	4.9467	4.5037	4.8372	3.8480	3.9160	4.3983
H14	4.2564	2.8575	2.2081	1.1123	2.2069	2.8432	3.5673	4.9583	4.3783	4.8498	2.5762	3.1224	2.5629		1.7914	3.1202	2.5525	3.8570	2.6534	3.2052	4.2273	3.1690	4.3871
H15	4.3934	2.9150	2.2143	1.1113	2.2033	2.8327	2.9071	5.1085	4.8669	4.6557	3.1803	2.5498	3.1191	1.7914		2.5540	3.1174	3.8483	3.1916	2.6425	3.2186	2.2928	3.9114
H16	5.3437	4.3361	2.8359	2.2072	1.1123	2.2029	4.8198	6.3521	5.4770	5.3006	4.8201	2.6291	3.1214	3.1202	2.5540		1.7907	2.5403	3.1270	2.5610	4.7420	4.5925	5.9191
H17	5.2412	4.3043	2.8384	2.2074	1.1123	2.2032	5.2489	6.2408	5.0585	5.4822	4.4498	3.1955	2.5759	2.5525	3.1174	1.7907		2.5402	2.5619	3.1270	5.4821	5.0885	6.2483
H18	7.4023	6.1911	4.8237	3.5740	2.2168	1.1089	6.6710	8.3397	7.4182	7.5874	6.2986	4.9969	4.9467	3.8570	3.8483	2.5403	2.5402		1.7973	1.7973	6.8381	6.1381	7.7029
H19	6.7578	5.4061	4.3351	2.8727	2.2188	1.1088	5.9172	7.5588	6.7823	7.1842	5.2291	4.8726	4.5037	2.6534	3.1916	3.1270	2.5619	1.7973		1.7965	6.3598	5.2884	6.8251
H20	6.8377	5.4316	4.3334	2.8727	2.2186	1.1087	5.5392	7.6512	7.1008	7.0460	5.5488	4.5200	4.8372	3.2052	2.6425	2.5610	3.1270	1.7973	1.7965		5.7321	4.8119	6.5245
H21	2.8616	2.2222	2.8770	3.6204	4.8600	5.9390	1.1088	3.1944	3.8839	2.6868	3.1217	2.6373	3.8480	4.2273	3.2186	4.7420	5.4821	6.8381	6.3598	5.7321		1.7978	1.7972
H22	3.5571	2.2273	2.8868	2.9068	4.3636	5.1004	1.1079	3.8219	4.4147	3.8861	2.5358	3.1896	3.9160	3.1690	2.2928	4.5925	5.0885	6.1381	5.2884	4.8119	1.7978		1.7951
H23	2.8019	2.2182	3.5812	4.2249	5.7274	6.6848	1.1088	2.5722	3.8158	3.1747	2.5423	3.8484	4.3983	4.3871	3.9114	5.9191	6.2483	7.7029	6.8251	6.5245	1.7972	1.7951

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	110.144	C1	C2	C7	110.305
C1	C2	H11	107.933	C2	C1	H8	110.530
C2	C1	H9	110.606	C2	C1	H10	110.636
C2	C3	C4	113.950	C2	C3	H12	109.120
C2	C3	H13	108.372	C2	C7	H21	110.601
C2	C7	H22	111.051	C2	C7	H23	110.284
C3	C2	C7	112.209	C3	C2	H11	107.999
C3	C4	C5	112.082	C3	C4	H14	109.300
C3	C4	H15	109.831	C4	C3	H12	109.382
C4	C3	H13	108.614	C4	C5	C6	112.436
C4	C5	H16	109.221	C4	C5	H17	109.236
C5	C4	H14	109.190	C5	C4	H15	108.979
C5	C6	H18	110.549	C5	C6	H19	110.713
C5	C6	H20	110.700	C6	C5	H16	109.285
C6	C5	H17	109.305	C7	C2	H11	108.108
H8	C1	H9	108.372	H8	C1	H10	108.295
H9	C1	H10	108.319	H12	C3	H13	107.181
H14	C4	H15	107.341	H16	C5	H17	107.220
H18	C6	H19	108.283	H18	C6	H20	108.283
H19	C6	H20	108.223	H21	C7	H22	108.393
H21	C7	H23	108.271	H22	C7	H23	108.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.042
3	C	-0.128
4	C	-0.128
5	C	-0.125
6	C	-0.212
7	C	-0.213
8	H	0.068
9	H	0.068
10	H	0.068
11	H	0.063
12	H	0.063
13	H	0.063
14	H	0.063
15	H	0.064
16	H	0.065
17	H	0.065
18	H	0.070
19	H	0.069
20	H	0.069
21	H	0.067
22	H	0.069
23	H	0.068

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

	x	y	z	Total
	0.003	-0.017	-0.013	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.306	-0.152	0.099
y	-0.152	-44.928	0.103
z	0.099	0.103	-44.472

Traceless
	x	y	z
x	-0.606	-0.152	0.099
y	-0.152	-0.039	0.103
z	0.099	0.103	0.646

Polar
3z²-r²	1.291
x²-y²	-0.378
xy	-0.152
xz	0.099
yz	0.103

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

	x	y	z
x	7.163	0.027	0.025
y	0.027	5.713	0.016
z	0.025	0.016	5.355

<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: BLYP/STO-3G

States and conformations

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

using model chemistry: BLYP/STO-3G

States and conformations

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