CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-275.987791
Energy at 298.15K	-276.004804
Nuclear repulsion energy	316.505719

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3034	32.20
2	A	3048	3030	35.24
3	A	3045	3028	33.85
4	A	3039	3022	52.07
5	A	3038	3020	47.32
6	A	3033	3016	7.86
7	A	2999	2982	65.55
8	A	2978	2961	4.39
9	A	2966	2949	6.34
10	A	2963	2945	30.66
11	A	2961	2943	29.93
12	A	2956	2939	36.20
13	A	2949	2932	62.38
14	A	2939	2922	17.37
15	A	2932	2915	15.51
16	A	2926	2909	4.86
17	A	1434	1426	9.17
18	A	1432	1423	3.05
19	A	1426	1418	5.73
20	A	1422	1413	1.02
21	A	1420	1412	5.76
22	A	1415	1407	1.34
23	A	1409	1401	0.32
24	A	1407	1399	1.26
25	A	1398	1390	0.17
26	A	1354	1346	3.44
27	A	1347	1339	2.46
28	A	1344	1336	0.61
29	A	1336	1329	6.68
30	A	1322	1315	5.83
31	A	1307	1300	1.63
32	A	1280	1273	0.25
33	A	1275	1268	0.40
34	A	1263	1255	0.54
35	A	1218	1211	2.91
36	A	1197	1190	2.10
37	A	1154	1147	2.95
38	A	1151	1144	0.04
39	A	1133	1126	1.90
40	A	1064	1058	1.19
41	A	1060	1054	0.68
42	A	1029	1023	0.38
43	A	1000	994	0.76
44	A	939	934	0.70
45	A	927	922	1.17
46	A	891	885	1.81
47	A	884	879	2.72
48	A	879	874	0.29
49	A	816	811	0.95
50	A	764	760	0.28
51	A	721	716	3.74
52	A	465	462	0.32
53	A	424	421	0.05
54	A	394	391	0.09
55	A	296	295	0.00
56	A	291	289	0.04
57	A	251	249	0.00
58	A	243	242	0.00
59	A	222	220	0.01
60	A	142	142	0.02
61	A	124	124	0.01
62	A	78	78	0.02
63	A	58	57	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46114.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 45846.9 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 PBEPBE/cc-pVDZ

A	B	C
0.20162	0.03293	0.02997

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.830	-0.900	-0.038
C2	-1.649	0.032	-0.346
C3	-0.332	-0.573	0.180
C4	0.945	0.180	-0.209
C5	2.230	-0.509	0.267
C6	3.504	0.246	-0.120
C7	-1.915	1.438	0.212
H8	-3.781	-0.498	-0.444
H9	-2.677	-1.910	-0.470
H10	-2.962	-1.022	1.059
H11	-1.560	0.115	-1.455
H12	-0.392	-0.650	1.292
H13	-0.254	-1.621	-0.189
H14	0.982	0.296	-1.317
H15	0.920	1.214	0.201
H16	2.190	-0.631	1.373
H17	2.266	-1.542	-0.147
H18	4.415	-0.274	0.238
H19	3.591	0.352	-1.222
H20	3.513	1.270	0.310
H21	-1.993	1.414	1.321
H22	-1.111	2.154	-0.052
H23	-2.868	1.850	-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		1.5354	2.5288	3.9309	5.0846	6.4377	2.5232	1.1094	1.1095	1.1115	2.1567	2.7887	2.6797	4.1949	4.3116	5.2217	5.1380	7.2779	6.6482	6.7127	2.8112	3.5046	2.7536
C2	1.5354		1.5417	2.6025	3.9646	5.1627	1.5360	2.1992	2.2006	2.1924	1.1157	2.1740	2.1687	2.8170	2.8805	4.2583	4.2246	6.1003	5.3224	5.3486	2.1923	2.2089	2.1950
C3	2.5288	1.5417		1.5335	2.5646	3.9342	2.5592	3.5060	2.7764	2.8084	2.1570	1.1155	1.1137	2.1734	2.1822	2.7906	2.7925	4.7574	4.2676	4.2656	2.8295	2.8454	3.5254
C4	3.9309	2.6025	1.5335		1.5339	2.5610	3.1528	4.7811	4.1904	4.2801	2.7983	2.1746	2.1639	1.1146	1.1127	2.1704	2.1713	3.5281	2.8378	2.8367	3.5349	2.8545	4.1627
C5	5.0846	3.9646	2.5646	1.5339		1.5309	4.5798	6.0534	5.1560	5.2767	4.2091	2.8183	2.7592	2.1719	2.1661	1.1133	1.1133	2.1981	2.1936	2.1935	4.7582	4.2845	5.6349
C6	6.4377	5.1627	3.9342	2.5610	1.5309		5.5584	7.3305	6.5556	6.6936	5.2382	4.2395	4.1965	2.7924	2.7785	2.1741	2.1746	1.1088	1.1105	1.1105	5.8013	4.9943	6.5708
C7	2.5232	1.5360	2.5592	3.1528	4.5798	5.5584		2.7684	3.5010	2.8049	2.1574	2.8006	3.5037	3.4688	2.8433	4.7410	5.1468	6.5577	5.7919	5.4309	1.1119	1.1084	1.1095
H8	1.1094	2.1992	3.5060	4.7811	6.0534	7.3305	2.7684		1.7929	1.7905	2.5167	3.8112	3.7107	4.9071	5.0448	6.2431	6.1442	8.2282	7.4616	7.5430	3.1579	3.7841	2.5335
H9	1.1095	2.2006	2.7764	4.1904	5.1560	6.5556	3.5010	1.7929		1.7907	2.5138	3.1487	2.4565	4.3553	4.8113	5.3591	4.9674	7.3128	6.7056	7.0021	3.8376	4.3754	3.7762
H10	1.1115	2.1924	2.8084	4.2801	5.2767	6.6936	2.8049	1.7905	1.7907		3.0947	2.6071	3.0407	4.7888	4.5611	5.1759	5.3902	7.4602	7.0728	6.9087	2.6353	3.8406	3.1294
H11	2.1567	1.1157	2.1570	2.7983	4.2091	5.2382	2.1574	2.5167	2.5138	3.0947		3.0806	2.5141	2.5514	3.1777	4.7552	4.3695	6.2222	5.1609	5.4931	3.0950	2.5149	2.5194
H12	2.7887	2.1740	1.1155	2.1746	2.8183	4.2395	2.8006	3.8112	3.1487	2.6071	3.0806		1.7757	3.0960	2.5265	2.5830	3.1513	4.9356	4.8148	4.4600	2.6120	3.1912	3.8133
H13	2.6797	2.1687	1.1137	2.1639	2.7592	4.1965	3.5037	3.7107	2.4565	3.0407	2.5141	1.7757		2.5442	3.0930	3.0644	2.5216	4.8781	4.4430	4.7738	3.8096	3.8732	4.3449
H14	4.1949	2.8170	2.1734	1.1146	2.1719	2.7924	3.4688	4.9071	4.3553	4.7888	2.5514	3.0960	2.5442		1.7758	3.0914	2.5291	3.8122	2.6113	3.1625	4.1300	3.0711	4.3044
H15	4.3116	2.8805	2.1822	1.1127	2.1661	2.7785	2.8433	5.0448	4.8113	4.5611	3.1777	2.5265	3.0930	1.7758		2.5282	3.0872	3.7996	3.1470	2.5958	3.1266	2.2518	3.8592
H16	5.2217	4.2583	2.7906	2.1704	1.1133	2.1741	4.7410	6.2431	5.3591	5.1759	4.7552	2.5830	3.0644	3.0914	2.5282		1.7739	2.5238	3.1089	2.5481	4.6560	4.5479	5.8433
H17	5.1380	4.2246	2.7925	2.1713	1.1133	2.1746	5.1468	6.1442	4.9674	5.3902	4.3695	3.1513	2.5216	2.5291	3.0872	1.7739		2.5246	2.5489	3.1092	5.3880	5.0073	6.1533
H18	7.2779	6.1003	4.7574	3.5281	2.1981	1.1088	6.5577	8.2282	7.3128	7.4602	6.2222	4.9356	4.8781	3.8122	3.7996	2.5238	2.5246		1.7901	1.7900	6.7147	6.0432	7.5980
H19	6.6482	5.3224	4.2676	2.8378	2.1936	1.1105	5.7919	7.4616	6.7056	7.0728	5.1609	4.8148	4.4430	2.6113	3.1470	3.1089	2.5489	1.7901		1.7876	6.2265	5.1692	6.7113
H20	6.7127	5.3486	4.2656	2.8367	2.1935	1.1105	5.4309	7.5430	7.0021	6.9087	5.4931	4.4600	4.7738	3.1625	2.5958	2.5481	3.1092	1.7900	1.7876		5.5992	4.7212	6.4253
H21	2.8112	2.1923	2.8295	3.5349	4.7582	5.8013	1.1119	3.1579	3.8376	2.6353	3.0950	2.6120	3.8096	4.1300	3.1266	4.6560	5.3880	6.7147	6.2265	5.5992		1.7919	1.7907
H22	3.5046	2.2089	2.8454	2.8545	4.2845	4.9943	1.1084	3.7841	4.3754	3.8406	2.5149	3.1912	3.8732	3.0711	2.2518	4.5479	5.0073	6.0432	5.1692	4.7212	1.7919		1.7874
H23	2.7536	2.1950	3.5254	4.1627	5.6349	6.5708	1.1095	2.5335	3.7762	3.1294	2.5194	3.8133	4.3449	4.3044	3.8592	5.8433	6.1533	7.5980	6.7113	6.4253	1.7907	1.7874

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	110.532	C1	C2	C7	110.476
C1	C2	H11	107.833	C2	C1	H8	111.498
C2	C1	H9	111.599	C2	C1	H10	110.828
C2	C3	C4	115.621	C2	C3	H12	108.740
C2	C3	H13	108.434	C2	C7	H21	110.763
C2	C7	H22	112.294	C2	C7	H23	111.113
C3	C2	C7	112.513	C3	C2	H11	107.440
C3	C4	C5	113.458	C3	C4	H14	109.294
C3	C4	H15	110.093	C4	C3	H12	109.344
C4	C3	H13	108.625	C4	C5	C6	113.363
C4	C5	H16	109.117	C4	C5	H17	109.184
C5	C4	H14	109.153	C5	C4	H15	108.813
C5	C6	H18	111.765	C5	C6	H19	111.303
C5	C6	H20	111.290	C6	C5	H16	109.603
C6	C5	H17	109.649	C7	C2	H11	107.850
H8	C1	H9	107.799	H8	C1	H10	107.454
H9	C1	H10	107.463	H12	C3	H13	105.610
H14	C4	H15	105.738	H16	C5	H17	105.634
H18	C6	H19	107.531	H18	C6	H20	107.527
H19	C6	H20	107.198	H21	C7	H22	107.616
H21	C7	H23	107.438	H22	C7	H23	107.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.005
2	C	-0.159
3	C	0.007
4	C	-0.039
5	C	-0.070
6	C	-0.046
7	C	-0.012
8	H	0.021
9	H	0.022
10	H	0.025
11	H	0.003
12	H	0.009
13	H	0.008
14	H	0.014
15	H	0.022
16	H	0.020
17	H	0.019
18	H	0.025
19	H	0.030
20	H	0.030
21	H	0.025
22	H	0.027
23	H	0.023

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

	x	y	z	Total
	0.029	-0.009	-0.065	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.251	-0.302	0.301
y	-0.302	-48.902	0.215
z	0.301	0.215	-48.270

Traceless
	x	y	z
x	-0.665	-0.302	0.301
y	-0.302	-0.142	0.215
z	0.301	0.215	0.806

Polar
3z²-r²	1.613
x²-y²	-0.348
xy	-0.302
xz	0.301
yz	0.215

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

	x	y	z
x	14.878	0.085	0.005
y	0.085	11.833	-0.054
z	0.005	-0.054	10.887

<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/cc-pVDZ

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/cc-pVDZ

States and conformations

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