CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-275.924661
Energy at 298.15K	-275.941785
Nuclear repulsion energy	315.868376

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3023	41.15
2	A	3061	3019	45.71
3	A	3058	3016	44.68
4	A	3055	3013	76.29
5	A	3053	3011	56.79
6	A	3046	3004	7.90
7	A	3016	2974	65.98
8	A	2990	2949	3.73
9	A	2976	2935	9.04
10	A	2974	2933	32.06
11	A	2972	2931	32.10
12	A	2967	2926	41.89
13	A	2960	2919	69.08
14	A	2949	2908	11.36
15	A	2940	2899	17.47
16	A	2934	2893	6.08
17	A	1511	1490	15.99
18	A	1508	1487	6.13
19	A	1504	1483	4.18
20	A	1500	1479	8.32
21	A	1498	1477	2.10
22	A	1492	1472	2.88
23	A	1488	1468	1.94
24	A	1487	1467	0.32
25	A	1476	1456	0.23
26	A	1415	1395	6.04
27	A	1410	1391	4.34
28	A	1396	1377	9.21
29	A	1366	1347	1.74
30	A	1359	1341	5.52
31	A	1351	1333	3.95
32	A	1328	1310	0.50
33	A	1312	1294	0.37
34	A	1302	1284	0.81
35	A	1275	1257	0.12
36	A	1242	1225	1.48
37	A	1196	1179	0.34
38	A	1185	1168	5.61
39	A	1157	1141	1.56
40	A	1086	1071	6.37
41	A	1072	1057	0.03
42	A	1042	1028	0.69
43	A	1028	1014	1.82
44	A	967	954	0.05
45	A	946	932	0.46
46	A	928	915	2.90
47	A	914	901	3.68
48	A	900	888	2.24
49	A	821	810	1.35
50	A	790	779	0.32
51	A	738	728	5.28
52	A	475	469	0.43
53	A	432	426	0.15
54	A	403	397	0.11
55	A	301	297	0.00
56	A	297	293	0.06
57	A	248	244	0.01
58	A	239	236	0.00
59	A	218	215	0.03
60	A	142	140	0.01
61	A	127	125	0.03
62	A	77	76	0.01
63	A	59	58	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47010.1 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 46361.3 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 PBEPBE/6-31G

A	B	C
0.20062	0.03274	0.02979

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.843	-0.903	-0.041
C2	-1.653	0.031	-0.349
C3	-0.333	-0.577	0.190
C4	0.947	0.184	-0.206
C5	2.238	-0.516	0.266
C6	3.516	0.248	-0.124
C7	-1.918	1.444	0.213
H8	-3.786	-0.498	-0.451
H9	-2.686	-1.908	-0.472
H10	-2.973	-1.020	1.051
H11	-1.558	0.113	-1.453
H12	-0.397	-0.640	1.297
H13	-0.253	-1.622	-0.175
H14	0.979	0.299	-1.310
H15	0.924	1.210	0.212
H16	2.201	-0.641	1.367
H17	2.272	-1.539	-0.159
H18	4.423	-0.275	0.225
H19	3.591	0.361	-1.221
H20	3.520	1.262	0.316
H21	-1.997	1.414	1.316
H22	-1.113	2.151	-0.050
H23	-2.866	1.853	-0.181

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		1.5434	2.5411	3.9465	5.1051	6.4624	2.5355	1.1046	1.1048	1.1064	2.1626	2.8006	2.6916	4.2023	4.3269	5.2431	5.1556	7.2983	6.6625	6.7311	2.8148	3.5101	2.7597
C2	1.5434		1.5498	2.6091	3.9776	5.1784	1.5436	2.1994	2.2006	2.1922	1.1115	2.1767	2.1736	2.8148	2.8895	4.2719	4.2320	6.1114	5.3269	5.3597	2.1912	2.2083	2.1954
C3	2.5411	1.5498		1.5416	2.5734	3.9489	2.5686	3.5121	2.7831	2.8114	2.1621	1.1107	1.1097	2.1768	2.1853	2.7948	2.7993	4.7666	4.2747	4.2720	2.8280	2.8475	3.5295
C4	3.9465	2.6091	1.5416		1.5425	2.5704	3.1585	4.7882	4.2013	4.2893	2.7993	2.1786	2.1684	1.1099	1.1081	2.1741	2.1742	3.5326	2.8374	2.8383	3.5354	2.8530	4.1630
C5	5.1051	3.9776	2.5734	1.5425		1.5386	4.5960	6.0663	5.1702	5.2939	4.2143	2.8324	2.7605	2.1755	2.1699	1.1086	1.1085	2.1989	2.1929	2.1927	4.7712	4.2948	5.6452
C6	6.4624	5.1784	3.9489	2.5704	1.5386		5.5743	7.3467	6.5752	6.7147	5.2466	4.2562	4.2069	2.8010	2.7843	2.1773	2.1779	1.1040	1.1053	1.1053	5.8157	5.0053	6.5810
C7	2.5355	1.5436	2.5686	3.1585	4.5960	5.5743		2.7749	3.5067	2.8083	2.1630	2.7991	3.5108	3.4674	2.8524	4.7591	5.1574	6.5707	5.7954	5.4430	1.1066	1.1034	1.1047
H8	1.1046	2.1994	3.5121	4.7882	6.0663	7.3467	2.7749		1.7881	1.7856	2.5183	3.8155	3.7177	4.9066	5.0539	6.2578	6.1533	8.2399	7.4668	7.5543	3.1582	3.7846	2.5391
H9	1.1048	2.2006	2.7831	4.2013	5.1702	6.5752	3.5067	1.7881		1.7865	2.5140	3.1588	2.4683	4.3596	4.8194	5.3728	4.9816	7.3280	6.7169	7.0138	3.8346	4.3740	3.7769
H10	1.1064	2.1922	2.8114	4.2893	5.2939	6.7147	2.8083	1.7856	1.7865		3.0915	2.6153	3.0438	4.7884	4.5679	5.1970	5.4075	7.4794	7.0821	6.9216	2.6348	3.8376	3.1276
H11	2.1626	1.1115	2.1621	2.7993	4.2143	5.2466	2.1630	2.5183	2.5140	3.0915		3.0788	2.5193	2.5475	3.1840	4.7589	4.3671	6.2243	5.1605	5.4993	3.0910	2.5144	2.5222
H12	2.8006	2.1767	1.1107	2.1786	2.8324	4.2562	2.7991	3.8155	3.1588	2.6153	3.0788		1.7750	3.0936	2.5193	2.5986	3.1704	4.9516	4.8214	4.4637	2.6034	3.1811	3.8075
H13	2.6916	2.1736	1.1097	2.1684	2.7605	4.2069	3.5108	3.7177	2.4683	3.0438	2.5193	1.7750		2.5485	3.0910	3.0587	2.5259	4.8825	4.4497	4.7742	3.8051	3.8720	4.3482
H14	4.2023	2.8148	2.1768	1.1099	2.1755	2.8010	3.4674	4.9066	4.3596	4.7884	2.5475	3.0936	2.5485		1.7741	3.0888	2.5252	3.8144	2.6149	3.1674	4.1223	3.0648	4.2983
H15	4.3269	2.8895	2.1853	1.1081	2.1699	2.7843	2.8524	5.0539	4.8194	4.5679	3.1840	2.5193	3.0910	1.7741		2.5281	3.0843	3.8011	3.1442	2.5988	3.1300	2.2596	3.8649
H16	5.2431	4.2719	2.7948	2.1741	1.1086	2.1773	4.7591	6.2578	5.3728	5.1970	4.7589	2.5986	3.0587	3.0888	2.5281		1.7717	2.5255	3.1034	2.5430	4.6742	4.5594	5.8560
H17	5.1556	4.2320	2.7993	2.1742	1.1085	2.1779	5.1574	6.1533	4.9816	5.4075	4.3671	3.1704	2.5259	2.5252	3.0843	1.7717		2.5250	2.5452	3.1036	5.3963	5.0091	6.1572
H18	7.2983	6.1114	4.7666	3.5326	2.1989	1.1040	6.5707	8.2399	7.3280	7.4794	6.2243	4.9516	4.8825	3.8144	3.8011	2.5255	2.5250		1.7847	1.7846	6.7279	6.0509	7.6048
H19	6.6625	5.3269	4.2747	2.8374	2.1929	1.1053	5.7954	7.4668	6.7169	7.0821	5.1605	4.8214	4.4497	2.6149	3.1442	3.1034	2.5452	1.7847		1.7832	6.2270	5.1680	6.7092
H20	6.7311	5.3597	4.2720	2.8383	2.1927	1.1053	5.4430	7.5543	7.0138	6.9216	5.4993	4.4637	4.7742	3.1674	2.5988	2.5430	3.1036	1.7846	1.7832		5.6096	4.7324	6.4334
H21	2.8148	2.1912	2.8280	3.5354	4.7712	5.8157	1.1066	3.1582	3.8346	2.6348	3.0910	2.6034	3.8051	4.1223	3.1300	4.6742	5.3963	6.7279	6.2270	5.6096		1.7870	1.7856
H22	3.5101	2.2083	2.8475	2.8530	4.2948	5.0053	1.1034	3.7846	4.3740	3.8376	2.5144	3.1811	3.8720	3.0648	2.2596	4.5594	5.0091	6.0509	5.1680	4.7324	1.7870		1.7833
H23	2.7597	2.1954	3.5295	4.1630	5.6452	6.5810	1.1047	2.5391	3.7769	3.1276	2.5222	3.8075	4.3482	4.2983	3.8649	5.8560	6.1572	7.6048	6.7092	6.4334	1.7856	1.7833

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	110.472	C1	C2	C7	110.437
C1	C2	H11	107.980	C2	C1	H8	111.239
C2	C1	H9	111.320	C2	C1	H10	110.557
C2	C3	C4	115.125	C2	C3	H12	108.675
C2	C3	H13	108.492	C2	C7	H21	110.451
C2	C7	H22	111.997	C2	C7	H23	110.896
C3	C2	C7	112.262	C3	C2	H11	107.522
C3	C4	C5	113.114	C3	C4	H14	109.282
C3	C4	H15	110.054	C4	C3	H12	109.374
C4	C3	H13	108.653	C4	C5	C6	113.076
C4	C5	H16	109.086	C4	C5	H17	109.101
C5	C4	H14	109.122	C5	C4	H15	108.797
C5	C6	H18	111.572	C5	C6	H19	111.018
C5	C6	H20	111.003	C6	C5	H16	109.601
C6	C5	H17	109.647	C7	C2	H11	107.999
H8	C1	H9	108.063	H8	C1	H10	107.722
H9	C1	H10	107.790	H12	C3	H13	106.146
H14	C4	H15	106.237	H16	C5	H17	106.089
H18	C6	H19	107.764	H18	C6	H20	107.762
H19	C6	H20	107.545	H21	C7	H22	107.910
H21	C7	H23	107.701	H22	C7	H23	107.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.444
2	C	-0.120
3	C	-0.256
4	C	-0.271
5	C	-0.276
6	C	-0.454
7	C	-0.447
8	H	0.143
9	H	0.144
10	H	0.144
11	H	0.135
12	H	0.132
13	H	0.134
14	H	0.135
15	H	0.141
16	H	0.141
17	H	0.141
18	H	0.147
19	H	0.148
20	H	0.147
21	H	0.143
22	H	0.149
23	H	0.144

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

	x	y	z	Total
	0.023	-0.004	-0.038	0.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.580	-0.208	0.199
y	-0.208	-48.361	0.182
z	0.199	0.182	-47.865

Traceless
	x	y	z
x	-0.467	-0.208	0.199
y	-0.208	-0.139	0.182
z	0.199	0.182	0.606

Polar
3z²-r²	1.211
x²-y²	-0.219
xy	-0.208
xz	0.199
yz	0.182

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

	x	y	z
x	13.477	0.003	0.026
y	0.003	10.817	0.004
z	0.026	0.004	10.164

<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: PBEPBE/6-31G

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: PBEPBE/6-31G

States and conformations

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