CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-274.908041
Energy at 298.15K	-274.925392
Nuclear repulsion energy	316.776131

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3007	34.54
2	A	3111	3002	96.77
3	A	3109	3000	38.63
4	A	3107	2998	66.67
5	A	3105	2996	26.00
6	A	3097	2988	3.79
7	A	3089	2980	18.57
8	A	3063	2955	1.90
9	A	3053	2946	15.81
10	A	3044	2938	40.17
11	A	3044	2937	20.90
12	A	3041	2935	35.45
13	A	3037	2930	21.66
14	A	3032	2926	3.44
15	A	3028	2922	3.69
16	A	3020	2914	7.23
17	A	1578	1523	17.74
18	A	1573	1518	4.10
19	A	1570	1515	3.67
20	A	1567	1512	7.69
21	A	1562	1507	3.22
22	A	1559	1504	2.08
23	A	1556	1501	1.00
24	A	1548	1494	0.14
25	A	1539	1485	0.28
26	A	1468	1416	7.10
27	A	1461	1410	3.74
28	A	1450	1399	8.90
29	A	1406	1357	3.29
30	A	1402	1352	4.95
31	A	1396	1347	1.40
32	A	1376	1328	0.22
33	A	1370	1322	0.60
34	A	1356	1308	0.55
35	A	1323	1276	0.01
36	A	1290	1245	1.36
37	A	1230	1187	0.29
38	A	1212	1170	6.87
39	A	1177	1136	1.29
40	A	1107	1068	8.82
41	A	1079	1041	1.75
42	A	1050	1013	0.28
43	A	1014	978	0.68
44	A	987	953	0.36
45	A	969	935	0.97
46	A	952	919	1.49
47	A	937	904	1.82
48	A	909	877	3.02
49	A	831	802	1.36
50	A	801	773	0.11
51	A	752	726	5.44
52	A	486	469	0.45
53	A	440	424	0.19
54	A	411	397	0.12
55	A	308	297	0.05
56	A	304	294	0.00
57	A	261	252	0.00
58	A	244	236	0.00
59	A	232	224	0.01
60	A	146	140	0.01
61	A	132	127	0.03
62	A	79	77	0.01
63	A	63	61	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48279.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 46584.9 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/3-21G

A	B	C
0.20153	0.03287	0.02997

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.839	-0.899	-0.045
C2	-1.646	0.033	-0.359
C3	-0.335	-0.576	0.196
C4	0.947	0.175	-0.229
C5	2.231	-0.507	0.294
C6	3.509	0.247	-0.133
C7	-1.913	1.440	0.222
H8	-3.772	-0.488	-0.448
H9	-2.683	-1.894	-0.478
H10	-2.953	-1.010	1.041
H11	-1.548	0.118	-1.451
H12	-0.396	-0.600	1.294
H13	-0.258	-1.618	-0.147
H14	0.988	0.225	-1.327
H15	0.918	1.207	0.143
H16	2.186	-0.564	1.390
H17	2.269	-1.538	-0.082
H18	4.408	-0.250	0.247
H19	3.580	0.294	-1.227
H20	3.495	1.274	0.251
H21	-2.006	1.381	1.314
H22	-1.103	2.136	-0.019
H23	-2.847	1.852	-0.179

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		1.5458	2.5366	3.9393	5.0963	6.4507	2.5295	1.0962	1.0963	1.0973	2.1623	2.8016	2.6807	4.1895	4.3105	5.2367	5.1480	7.2817	6.6345	6.7026	2.7818	3.4961	2.7537
C2	1.5458		1.5493	2.6003	3.9690	5.1643	1.5451	2.1904	2.1916	2.1804	1.0996	2.1674	2.1673	2.8133	2.8641	4.2549	4.2282	6.0911	5.3039	5.3239	2.1782	2.1980	2.1861
C3	2.5366	1.5493		1.5448	2.5683	3.9440	2.5604	3.4984	2.7763	2.7854	2.1604	1.0999	1.0996	2.1704	2.1790	2.7890	2.7898	4.7539	4.2546	4.2531	2.8056	2.8264	3.5134
C4	3.9393	2.6003	1.5448		1.5452	2.5645	3.1598	4.7702	4.1854	4.2692	2.7786	2.1741	2.1615	1.0993	1.0973	2.1686	2.1690	3.5194	2.8178	2.8163	3.5434	2.8445	4.1480
C5	5.0963	3.9690	2.5683	1.5452		1.5439	4.5794	6.0487	5.1639	5.2618	4.2091	2.8130	2.7612	2.1694	2.1645	1.0982	1.0981	2.1925	2.1846	2.1844	4.7495	4.2659	5.6188
C6	6.4507	5.1643	3.9440	2.5645	1.5439		5.5628	7.3244	6.5604	6.6867	5.2271	4.2432	4.2033	2.7887	2.7766	2.1738	2.1742	1.0957	1.0964	1.0965	5.8129	4.9845	6.5548
C7	2.5295	1.5451	2.5604	3.1598	4.5794	5.5628		2.7607	3.4925	2.7841	2.1636	2.7592	3.4961	3.5063	2.8416	4.7100	5.1433	6.5430	5.7950	5.4107	1.0975	1.0948	1.0964
H8	1.0962	2.1904	3.4984	4.7702	6.0487	7.3244	2.7607		1.7785	1.7771	2.5137	3.8004	3.7030	4.8929	5.0214	6.2357	6.1426	8.2129	7.4340	7.5101	3.1173	3.7673	2.5304
H9	1.0963	2.1916	2.7763	4.1854	5.1639	6.5604	3.4925	1.7785		1.7780	2.5061	3.1690	2.4627	4.3229	4.7921	5.3821	4.9806	7.3151	6.6760	6.9809	3.7940	4.3526	3.7610
H10	1.0973	2.1804	2.7854	4.2692	5.2618	6.6867	2.7841	1.7771	1.7780		3.0745	2.6018	3.0069	4.7606	4.5499	5.1706	5.3677	7.4426	7.0368	6.8858	2.5858	3.7998	3.1121
H11	2.1623	1.0996	2.1604	2.7786	4.2091	5.2271	2.1636	2.5137	2.5061	3.0745		3.0624	2.5249	2.5417	3.1315	4.7412	4.3803	6.2043	5.1357	5.4468	3.0743	2.5144	2.5122
H12	2.8016	2.1674	1.0999	2.1741	2.8130	4.2432	2.7592	3.8004	3.1690	2.6018	3.0624		1.7692	3.0770	2.5137	2.5847	3.1430	4.9294	4.7920	4.4432	2.5528	3.1161	3.7667
H13	2.6807	2.1673	1.0996	2.1615	2.7612	4.2033	3.4961	3.7030	2.4627	3.0069	2.5249	1.7692		2.5181	3.0730	3.0736	2.5295	4.8786	4.4217	4.7546	3.7655	3.8493	4.3285
H14	4.1895	2.8133	2.1704	1.0993	2.1694	2.7887	3.5063	4.8929	4.3229	4.7606	2.5417	3.0770	2.5181		1.7687	3.0718	2.5096	3.7943	2.5942	3.1423	4.1564	3.1202	4.3210
H15	4.3105	2.8641	2.1790	1.0973	2.1645	2.7766	2.8416	5.0214	4.7921	4.5499	3.1315	2.5137	3.0730	1.7687		2.5098	3.0678	3.7832	3.1293	2.5804	3.1544	2.2298	3.8328
H16	5.2367	4.2549	2.7890	2.1686	1.0982	2.1738	4.7100	6.2357	5.3821	5.1706	4.7412	2.5847	3.0736	3.0718	2.5098		1.7670	2.5176	3.0857	2.5269	4.6220	4.4823	5.7989
H17	5.1480	4.2282	2.7898	2.1690	1.0981	2.1742	5.1433	6.1426	4.9806	5.3677	4.3803	3.1430	2.5295	2.5096	3.0678	1.7670		2.5187	2.5270	3.0858	5.3616	4.9873	6.1378
H18	7.2817	6.0911	4.7539	3.5194	2.1925	1.0957	6.5430	8.2129	7.3151	7.4426	6.2043	4.9294	4.8786	3.7943	3.7832	2.5176	2.5187		1.7761	1.7761	6.7032	6.0108	7.5648
H19	6.6345	5.3039	4.2546	2.8178	2.1846	1.0964	5.7950	7.4340	6.6760	7.0368	5.1357	4.7920	4.4217	2.5942	3.1293	3.0857	2.5270	1.7761		1.7750	6.2316	5.1745	6.6948
H20	6.7026	5.3239	4.2531	2.8163	2.1844	1.0965	5.4107	7.5101	6.9809	6.8858	5.4468	4.4432	4.7546	3.1423	2.5804	2.5269	3.0858	1.7761	1.7750		5.6035	4.6857	6.3824
H21	2.7818	2.1782	2.8056	3.5434	4.7495	5.8129	1.0975	3.1173	3.7940	2.5858	3.0743	2.5528	3.7655	4.1564	3.1544	4.6220	5.3616	6.7032	6.2316	5.6035		1.7781	1.7771
H22	3.4961	2.1980	2.8264	2.8445	4.2659	4.9845	1.0948	3.7673	4.3526	3.7998	2.5144	3.1161	3.8493	3.1202	2.2298	4.4823	4.9873	6.0108	5.1745	4.6857	1.7781		1.7740
H23	2.7537	2.1861	3.5134	4.1480	5.6188	6.5548	1.0964	2.5304	3.7610	3.1121	2.5122	3.7667	4.3285	4.3210	3.8328	5.7989	6.1378	7.5648	6.6948	6.3824	1.7771	1.7740

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	110.082	C1	C2	C7	109.840
C1	C2	H11	108.469	C2	C1	H8	110.862
C2	C1	H9	110.947	C2	C1	H10	110.007
C2	C3	C4	114.368	C2	C3	H12	108.606
C2	C3	H13	108.620	C2	C7	H21	109.869
C2	C7	H22	111.591	C2	C7	H23	110.559
C3	C2	C7	111.669	C3	C2	H11	108.083
C3	C4	C5	112.435	C3	C4	H14	109.175
C3	C4	H15	109.961	C4	C3	H12	109.427
C4	C3	H13	108.473	C4	C5	C6	112.232
C4	C5	H16	109.074	C4	C5	H17	109.106
C5	C4	H14	109.070	C5	C4	H15	108.803
C5	C6	H18	111.187	C5	C6	H19	110.513
C5	C6	H20	110.496	C6	C5	H16	109.568
C6	C5	H17	109.600	C7	C2	H11	108.615
H8	C1	H9	108.418	H8	C1	H10	108.226
H9	C1	H10	108.294	H12	C3	H13	107.104
H14	C4	H15	107.258	H16	C5	H17	107.126
H18	C6	H19	108.232	H18	C6	H20	108.228
H19	C6	H20	108.083	H21	C7	H22	108.401
H21	C7	H23	108.204	H22	C7	H23	108.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.526
2	C	-0.247
3	C	-0.332
4	C	-0.364
5	C	-0.376
6	C	-0.551
7	C	-0.531
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.184
12	H	0.177
13	H	0.180
14	H	0.180
15	H	0.187
16	H	0.185
17	H	0.184
18	H	0.185
19	H	0.185
20	H	0.185
21	H	0.181
22	H	0.188
23	H	0.183

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

	x	y	z	Total
	0.016	-0.005	-0.030	0.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.762	-0.202	0.172
y	-0.202	-48.436	0.196
z	0.172	0.196	-47.940

Traceless
	x	y	z
x	-0.574	-0.202	0.172
y	-0.202	-0.085	0.196
z	0.172	0.196	0.659

Polar
3z²-r²	1.318
x²-y²	-0.326
xy	-0.202
xz	0.172
yz	0.196

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

	x	y	z
x	12.550	0.003	0.026
y	0.003	10.027	0.023
z	0.026	0.023	9.441

<r²> (average value of r²) Å²

<r²>	388.635
(<r²>)^1/2	19.714

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

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