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	-49.214214
Energy at 298.15K	-49.231263
Nuclear repulsion energy	181.886593

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	3082	2988	56.06
2	A	3074	2980	68.82
3	A	3073	2979	140.13
4	A	3071	2977	89.17
5	A	3068	2974	70.97
6	A	3060	2967	6.87
7	A	3045	2952	60.14
8	A	3020	2927	4.03
9	A	3010	2918	10.99
10	A	3006	2914	26.86
11	A	3005	2913	61.97
12	A	2999	2907	108.66
13	A	2998	2906	19.16
14	A	2989	2897	11.66
15	A	2980	2889	14.73
16	A	2975	2884	5.75
17	A	1523	1476	16.59
18	A	1520	1474	1.26
19	A	1514	1468	3.26
20	A	1510	1464	6.64
21	A	1509	1463	0.65
22	A	1504	1458	2.27
23	A	1499	1453	1.15
24	A	1495	1450	0.38
25	A	1488	1443	0.17
26	A	1428	1384	4.94
27	A	1418	1374	2.58
28	A	1409	1366	5.92
29	A	1402	1359	0.37
30	A	1379	1336	4.24
31	A	1364	1322	3.07
32	A	1334	1293	0.32
33	A	1329	1289	0.29
34	A	1313	1272	0.57
35	A	1270	1231	2.57
36	A	1246	1208	1.49
37	A	1193	1156	0.12
38	A	1183	1146	3.92
39	A	1154	1119	1.48
40	A	1079	1046	2.07
41	A	1052	1020	0.23
42	A	1033	1002	0.36
43	A	1015	984	0.48
44	A	956	927	0.02
45	A	940	911	0.20
46	A	920	892	1.12
47	A	907	879	1.34
48	A	892	864	1.51
49	A	813	788	0.57
50	A	778	754	0.11
51	A	725	703	2.92
52	A	469	455	0.29
53	A	427	414	0.01
54	A	399	386	0.08
55	A	296	287	0.03
56	A	293	284	0.02
57	A	245	237	0.00
58	A	236	229	0.00
59	A	212	206	0.01
60	A	137	133	0.01
61	A	124	120	0.01
62	A	77	75	0.02
63	A	54	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47257.0 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 45810.9 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/CEP-121G*

A	B	C
0.20047	0.03255	0.02961

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	-2.843	-0.913	-0.045
C2	-1.656	0.031	-0.348
C3	-0.333	-0.570	0.196
C4	0.952	0.192	-0.201
C5	2.244	-0.518	0.262
C6	3.528	0.248	-0.125
C7	-1.938	1.445	0.211
H8	-3.783	-0.519	-0.456
H9	-2.682	-1.912	-0.474
H10	-2.981	-1.036	1.040
H11	-1.563	0.112	-1.445
H12	-0.395	-0.632	1.295
H13	-0.249	-1.609	-0.163
H14	0.980	0.314	-1.297
H15	0.935	1.208	0.220
H16	2.214	-0.652	1.355
H17	2.278	-1.530	-0.169
H18	4.428	-0.281	0.215
H19	3.605	0.370	-1.214
H20	3.542	1.252	0.322
H21	-2.011	1.425	1.309
H22	-1.150	2.161	-0.057
H23	-2.887	1.840	-0.177

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		1.5467	2.5447	3.9561	5.1119	6.4767	2.5394	1.0987	1.0987	1.1000	2.1567	2.8049	2.6885	4.2060	4.3414	5.2533	5.1595	7.3038	6.6777	6.7524	2.8266	3.5093	2.7563
C2	1.5467		1.5514	2.6174	3.9858	5.1936	1.5471	2.1992	2.2003	2.1954	1.1032	2.1752	2.1684	2.8158	2.9026	4.2827	4.2361	6.1187	5.3426	5.3818	2.1944	2.2085	2.1947
C3	2.5447	1.5514		1.5461	2.5788	3.9599	2.5761	3.5109	2.7865	2.8180	2.1603	1.1031	1.1020	2.1754	2.1845	2.7993	2.8058	4.7706	4.2872	4.2840	2.8344	2.8615	3.5309
C4	3.9561	2.6174	1.5461		1.5454	2.5777	3.1767	4.7948	4.2080	4.3032	2.8064	2.1758	2.1648	1.1025	1.1001	2.1736	2.1738	3.5332	2.8452	2.8470	3.5469	2.8837	4.1778
C5	5.1119	3.9858	2.5788	1.5454		1.5440	4.6201	6.0696	5.1721	5.3082	4.2191	2.8366	2.7542	2.1724	2.1668	1.1012	1.1011	2.1977	2.1953	2.1952	4.7936	4.3358	5.6640
C6	6.4767	5.1936	3.9599	2.5777	1.5440		5.6055	7.3584	6.5840	6.7359	5.2607	4.2640	4.2086	2.8054	2.7865	2.1739	2.1741	1.0983	1.0990	1.0990	5.8417	5.0548	6.6100
C7	2.5394	1.5471	2.5761	3.1767	4.6201	5.6055		2.7764	3.5062	2.8162	2.1585	2.8058	3.5098	3.4736	2.8827	4.7896	5.1739	6.5962	5.8231	5.4845	1.1004	1.0970	1.0987
H8	1.0987	2.1992	3.5109	4.7948	6.0696	7.3584	2.7764		1.7754	1.7737	2.5111	3.8151	3.7096	4.9077	5.0696	6.2651	6.1510	8.2422	7.4796	7.5761	3.1670	3.7776	2.5383
H9	1.0987	2.2003	2.7865	4.2080	5.1721	6.5840	3.5062	1.7754		1.7742	2.5084	3.1616	2.4715	4.3636	4.8270	5.3755	4.9836	7.3275	6.7289	7.0271	3.8418	4.3709	3.7687
H10	1.1000	2.1954	2.8180	4.3032	5.3082	6.7359	2.8162	1.7737	1.7742		3.0825	2.6297	3.0398	4.7928	4.5875	5.2184	5.4187	7.4935	7.1016	6.9498	2.6582	3.8434	3.1233
H11	2.1567	1.1032	2.1603	2.8064	4.2191	5.2607	2.1585	2.5111	2.5084	3.0825		3.0698	2.5157	2.5549	3.1957	4.7622	4.3672	6.2293	5.1790	5.5209	3.0830	2.5083	2.5192
H12	2.8049	2.1752	1.1031	2.1758	2.8366	4.2640	2.8058	3.8151	3.1616	2.6297	3.0698		1.7609	3.0828	2.5126	2.6094	3.1772	4.9555	4.8272	4.4718	2.6161	3.1938	3.8062
H13	2.6885	2.1684	1.1020	2.1648	2.7542	4.2086	3.5098	3.7096	2.4715	3.0398	2.5157	1.7609		2.5478	3.0795	3.0466	2.5278	4.8769	4.4577	4.7737	3.8043	3.8769	4.3417
H14	4.2060	2.8158	2.1754	1.1025	2.1724	2.8054	3.4736	4.9077	4.3636	4.7928	2.5549	3.0828	2.5478		1.7614	3.0796	2.5212	3.8122	2.6268	3.1726	4.1194	3.0797	4.3054
H15	4.3414	2.9026	2.1845	1.1001	2.1668	2.7865	2.8827	5.0696	4.8270	4.5875	3.1957	2.5126	3.0795	1.7614		2.5262	3.0748	3.7976	3.1445	2.6094	3.1486	2.3094	3.8944
H16	5.2533	4.2827	2.7993	2.1736	1.1012	2.1739	4.7896	6.2651	5.3755	5.2184	4.7622	2.6094	3.0466	3.0796	2.5262		1.7601	2.5182	3.0950	2.5404	4.7079	4.6065	5.8796
H17	5.1595	4.2361	2.8058	2.1738	1.1011	2.1741	5.1739	6.1510	4.9836	5.4187	4.3672	3.1772	2.5278	2.5212	3.0748	1.7601		2.5169	2.5425	3.0951	5.4141	5.0386	6.1670
H18	7.3038	6.1187	4.7706	3.5332	2.1977	1.0983	6.5962	8.2422	7.3275	7.4935	6.2293	4.9555	4.8769	3.8122	3.7976	2.5182	2.5169		1.7737	1.7736	6.7511	6.0959	7.6270
H19	6.6777	5.3426	4.2872	2.8452	2.1953	1.0990	5.8231	7.4796	6.7289	7.1016	5.1790	4.8272	4.4577	2.6268	3.1445	3.0950	2.5425	1.7737		1.7728	6.2466	5.2113	6.7367
H20	6.7524	5.3818	4.2840	2.8470	2.1952	1.0990	5.4845	7.5761	7.0271	6.9498	5.5209	4.4718	4.7737	3.1726	2.6094	2.5404	3.0951	1.7736	1.7728		5.6431	4.7949	6.4755
H21	2.8266	2.1944	2.8344	3.5469	4.7936	5.8417	1.1004	3.1670	3.8418	2.6582	3.0830	2.6161	3.8043	4.1194	3.1486	4.7079	5.4141	6.7511	6.2466	5.6431		1.7744	1.7735
H22	3.5093	2.2085	2.8615	2.8837	4.3358	5.0548	1.0970	3.7776	4.3709	3.8434	2.5083	3.1938	3.8769	3.0797	2.3094	4.6065	5.0386	6.0959	5.2113	4.7949	1.7744		1.7704
H23	2.7563	2.1947	3.5309	4.1778	5.6640	6.6100	1.0987	2.5383	3.7687	3.1233	2.5192	3.8062	4.3417	4.3054	3.8944	5.8796	6.1670	7.6270	6.7367	6.4755	1.7735	1.7704

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	110.442	C1	C2	C7	110.330
C1	C2	H11	107.773	C2	C1	H8	111.340
C2	C1	H9	111.428	C2	C1	H10	110.960
C2	C3	C4	115.344	C2	C3	H12	108.880
C2	C3	H13	108.426	C2	C7	H21	110.836
C2	C7	H22	112.162	C2	C7	H23	110.962
C3	C2	C7	112.487	C3	C2	H11	107.735
C3	C4	C5	113.057	C3	C4	H14	109.297
C3	C4	H15	110.137	C4	C3	H12	109.287
C4	C3	H13	108.509	C4	C5	C6	113.100
C4	C5	H16	109.277	C4	C5	H17	109.301
C5	C4	H14	109.112	C5	C4	H15	108.806
C5	C6	H18	111.437	C5	C6	H19	111.198
C5	C6	H20	111.198	C6	C5	H16	109.394
C6	C5	H17	109.418	C7	C2	H11	107.893
H8	C1	H9	107.787	H8	C1	H10	107.548
H9	C1	H10	107.594	H12	C3	H13	105.986
H14	C4	H15	106.196	H16	C5	H17	106.111
H18	C6	H19	107.654	H18	C6	H20	107.648
H19	C6	H20	107.515	H21	C7	H22	107.700
H21	C7	H23	107.510	H22	C7	H23	107.467

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.555
2	C	0.115
3	C	-0.314
4	C	-0.306
5	C	-0.235
6	C	-0.520
7	C	-0.591
8	H	0.164
9	H	0.162
10	H	0.149
11	H	0.134
12	H	0.133
13	H	0.144
14	H	0.136
15	H	0.141
16	H	0.142
17	H	0.142
18	H	0.168
19	H	0.154
20	H	0.154
21	H	0.149
22	H	0.170
23	H	0.163

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

	x	y	z	Total
	0.034	-0.030	-0.080	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.186	-0.396	0.384
y	-0.396	-49.474	0.328
z	0.384	0.328	-48.413

Traceless
	x	y	z
x	-1.242	-0.396	0.384
y	-0.396	-0.174	0.328
z	0.384	0.328	1.416

Polar
3z²-r²	2.833
x²-y²	-0.712
xy	-0.396
xz	0.384
yz	0.328

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

	x	y	z
x	14.907	0.085	0.002
y	0.085	12.118	-0.045
z	0.002	-0.045	11.278

<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

	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/CEP-121G*

States and conformations

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