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	-276.000796
Energy at 298.15K	-276.017806
Nuclear repulsion energy	316.833142

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	3062	3020	34.00
2	A	3059	3017	37.94
3	A	3055	3014	36.39
4	A	3052	3010	52.50
5	A	3049	3007	54.79
6	A	3044	3002	7.84
7	A	3013	2972	63.19
8	A	2991	2950	4.76
9	A	2979	2938	10.29
10	A	2977	2936	31.89
11	A	2974	2933	26.49
12	A	2969	2929	36.08
13	A	2963	2923	56.46
14	A	2952	2912	14.30
15	A	2944	2904	14.20
16	A	2938	2898	4.86
17	A	1476	1456	13.08
18	A	1474	1454	0.76
19	A	1470	1450	3.68
20	A	1465	1445	6.17
21	A	1462	1442	0.66
22	A	1458	1438	1.62
23	A	1452	1432	1.27
24	A	1449	1429	0.34
25	A	1439	1419	0.16
26	A	1382	1363	4.29
27	A	1375	1356	2.64
28	A	1364	1345	5.85
29	A	1360	1341	1.39
30	A	1340	1322	5.20
31	A	1328	1309	2.36
32	A	1297	1280	0.20
33	A	1293	1275	0.32
34	A	1280	1262	0.76
35	A	1235	1218	2.10
36	A	1215	1199	2.00
37	A	1167	1151	0.34
38	A	1162	1146	3.65
39	A	1139	1124	1.64
40	A	1066	1051	2.79
41	A	1057	1042	0.10
42	A	1025	1011	0.45
43	A	1008	995	1.15
44	A	946	933	0.36
45	A	931	919	1.23
46	A	902	889	2.02
47	A	890	878	3.85
48	A	884	872	0.47
49	A	813	802	0.95
50	A	768	757	0.33
51	A	718	709	4.19
52	A	465	458	0.35
53	A	425	419	0.08
54	A	394	389	0.09
55	A	297	293	0.00
56	A	292	288	0.06
57	A	251	247	0.00
58	A	243	239	0.00
59	A	221	218	0.03
60	A	143	141	0.01
61	A	124	123	0.01
62	A	78	77	0.01
63	A	59	58	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46549.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 45911.7 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
0.20198	0.03294	0.02996

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	-2.832	-0.900	-0.039
C2	-1.649	0.031	-0.346
C3	-0.332	-0.574	0.183
C4	0.945	0.184	-0.206
C5	2.230	-0.513	0.264
C6	3.505	0.247	-0.120
C7	-1.914	1.439	0.211
H8	-3.776	-0.499	-0.443
H9	-2.679	-1.904	-0.468
H10	-2.963	-1.020	1.052
H11	-1.559	0.113	-1.449
H12	-0.393	-0.648	1.288
H13	-0.252	-1.616	-0.184
H14	0.978	0.305	-1.307
H15	0.921	1.208	0.212
H16	2.193	-0.642	1.362
H17	2.266	-1.535	-0.159
H18	4.411	-0.276	0.229
H19	3.587	0.362	-1.215
H20	3.513	1.259	0.319
H21	-1.990	1.414	1.313
H22	-1.113	2.149	-0.053
H23	-2.862	1.848	-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		1.5368	2.5306	3.9330	5.0864	6.4406	2.5254	1.1029	1.1031	1.1047	2.1535	2.7877	2.6820	4.1927	4.3121	5.2226	5.1385	7.2747	6.6465	6.7123	2.8095	3.4999	2.7513
C2	1.5368		1.5430	2.6023	3.9647	5.1635	1.5373	2.1945	2.1959	2.1877	1.1093	2.1702	2.1662	2.8106	2.8815	4.2580	4.2204	6.0948	5.3174	5.3480	2.1873	2.2038	2.1904
C3	2.5306	1.5430		1.5353	2.5649	3.9360	2.5602	3.5013	2.7749	2.8056	2.1542	1.1089	1.1076	2.1703	2.1790	2.7874	2.7909	4.7528	4.2648	4.2625	2.8248	2.8427	3.5203
C4	3.9330	2.6023	1.5353		1.5356	2.5623	3.1499	4.7763	4.1906	4.2778	2.7963	2.1711	2.1611	1.1080	1.1062	2.1672	2.1677	3.5230	2.8333	2.8335	3.5266	2.8500	4.1545
C5	5.0864	3.9647	2.5649	1.5356		1.5326	4.5811	6.0483	5.1551	5.2770	4.2052	2.8198	2.7528	2.1686	2.1626	1.1066	1.1066	2.1935	2.1885	2.1883	4.7570	4.2856	5.6299
C6	6.4406	5.1635	3.9360	2.5623	1.5326		5.5582	7.3266	6.5567	6.6939	5.2370	4.2402	4.1936	2.7921	2.7764	2.1701	2.1707	1.1022	1.1036	1.1035	5.7977	4.9952	6.5650
C7	2.5254	1.5373	2.5602	3.1499	4.5811	5.5582		2.7664	3.4966	2.8028	2.1540	2.7979	3.5003	3.4574	2.8445	4.7453	5.1427	6.5528	5.7832	5.4310	1.1050	1.1018	1.1030
H8	1.1029	2.1945	3.5013	4.7763	6.0483	7.3266	2.7664		1.7834	1.7804	2.5107	3.8033	3.7067	4.8988	5.0408	6.2376	6.1367	8.2178	7.4531	7.5373	3.1522	3.7752	2.5322
H9	1.1031	2.1959	2.7749	4.1906	5.1551	6.5567	3.4966	1.7834		1.7812	2.5074	3.1444	2.4610	4.3542	4.8073	5.3549	4.9680	7.3079	6.7045	6.9980	3.8292	4.3647	3.7675
H10	1.1047	2.1877	2.8056	4.2778	5.2770	6.6939	2.8028	1.7804	1.7812		3.0838	2.6069	3.0384	4.7800	4.5558	5.1783	5.3911	7.4565	7.0667	6.9043	2.6348	3.8320	3.1220
H11	2.1535	1.1093	2.1542	2.7963	4.2052	5.2370	2.1540	2.5107	2.5074	3.0838		3.0707	2.5098	2.5482	3.1791	4.7482	4.3595	6.2131	5.1567	5.4923	3.0836	2.5078	2.5142
H12	2.7877	2.1702	1.1089	2.1711	2.8198	4.2402	2.7979	3.8033	3.1444	2.6069	3.0707		1.7674	3.0856	2.5162	2.5869	3.1542	4.9335	4.8085	4.4540	2.6087	3.1845	3.8039
H13	2.6820	2.1662	1.1076	2.1611	2.7528	4.1936	3.5003	3.7067	2.4610	3.0384	2.5098	1.7674		2.5421	3.0831	3.0516	2.5186	4.8688	4.4391	4.7638	3.8010	3.8644	4.3369
H14	4.1927	2.8106	2.1703	1.1080	2.1686	2.7921	3.4574	4.8988	4.3542	4.7800	2.5482	3.0856	2.5421		1.7673	3.0811	2.5216	3.8049	2.6106	3.1591	4.1117	3.0571	4.2894
H15	4.3121	2.8815	2.1790	1.1062	2.1626	2.7764	2.8445	5.0408	4.8073	4.5558	3.1791	2.5162	3.0831	1.7673		2.5223	3.0766	3.7916	3.1388	2.5946	3.1198	2.2575	3.8564
H16	5.2226	4.2580	2.7874	2.1672	1.1066	2.1701	4.7453	6.2376	5.3549	5.1783	4.7482	2.5869	3.0516	3.0811	2.5223		1.7652	2.5178	3.0969	2.5392	4.6612	4.5523	5.8408
H17	5.1385	4.2204	2.7909	2.1677	1.1066	2.1707	5.1427	6.1367	4.9680	5.3911	4.3595	3.1542	2.5186	2.5216	3.0766	1.7652		2.5177	2.5410	3.0971	5.3829	4.9998	6.1423
H18	7.2747	6.0948	4.7528	3.5230	2.1935	1.1022	6.5528	8.2178	7.3079	7.4565	6.2131	4.9335	4.8688	3.8049	3.7916	2.5178	2.5177		1.7802	1.7801	6.7084	6.0394	7.5869
H19	6.6465	5.3174	4.2648	2.8333	2.1885	1.1036	5.7832	7.4531	6.7045	7.0667	5.1567	4.8085	4.4391	2.6106	3.1388	3.0969	2.5410	1.7802		1.7783	6.2126	5.1605	6.6978
H20	6.7123	5.3480	4.2625	2.8335	2.1883	1.1035	5.4310	7.5373	6.9980	6.9043	5.4923	4.4540	4.7638	3.1591	2.5946	2.5392	3.0971	1.7801	1.7783		5.5946	4.7262	6.4212
H21	2.8095	2.1873	2.8248	3.5266	4.7570	5.7977	1.1050	3.1522	3.8292	2.6348	3.0836	2.6087	3.8010	4.1117	3.1198	4.6612	5.3829	6.7084	6.2126	5.5946		1.7820	1.7805
H22	3.4999	2.2038	2.8427	2.8500	4.2856	4.9952	1.1018	3.7752	4.3647	3.8320	2.5078	3.1845	3.8644	3.0571	2.2575	4.5523	4.9998	6.0394	5.1605	4.7262	1.7820		1.7782
H23	2.7513	2.1904	3.5203	4.1545	5.6299	6.5650	1.1030	2.5322	3.7675	3.1220	2.5142	3.8039	4.3369	4.2894	3.8564	5.8408	6.1423	7.5869	6.6978	6.4212	1.7805	1.7782

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	110.511	C1	C2	C7	110.474
C1	C2	H11	107.855	C2	C1	H8	111.412
C2	C1	H9	111.518	C2	C1	H10	110.770
C2	C3	C4	115.424	C2	C3	H12	108.747
C2	C3	H13	108.511	C2	C7	H21	110.684
C2	C7	H22	112.193	C2	C7	H23	111.051
C3	C2	C7	112.442	C3	C2	H11	107.505
C3	C4	C5	113.279	C3	C4	H14	109.318
C3	C4	H15	110.100	C4	C3	H12	109.330
C4	C3	H13	108.631	C4	C5	C6	113.259
C4	C5	H16	109.139	C4	C5	H17	109.179
C5	C4	H14	109.165	C5	C4	H15	108.804
C5	C6	H18	111.674	C5	C6	H19	111.197
C5	C6	H20	111.182	C6	C5	H16	109.573
C6	C5	H17	109.615	C7	C2	H11	107.866
H8	C1	H9	107.889	H8	C1	H10	107.499
H9	C1	H10	107.568	H12	C3	H13	105.764
H14	C4	H15	105.908	H16	C5	H17	105.803
H18	C6	H19	107.616	H18	C6	H20	107.611
H19	C6	H20	107.355	H21	C7	H22	107.707
H21	C7	H23	107.488	H22	C7	H23	107.515

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.354
2	C	-0.088
3	C	-0.190
4	C	-0.205
5	C	-0.213
6	C	-0.367
7	C	-0.354
8	H	0.113
9	H	0.113
10	H	0.114
11	H	0.102
12	H	0.100
13	H	0.101
14	H	0.104
15	H	0.108
16	H	0.110
17	H	0.109
18	H	0.116
19	H	0.118
20	H	0.118
21	H	0.114
22	H	0.117
23	H	0.114

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

	x	y	z	Total
	0.022	-0.010	-0.042	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.511	-0.242	0.216
y	-0.242	-48.207	0.187
z	0.216	0.187	-47.623

Traceless
	x	y	z
x	-0.596	-0.242	0.216
y	-0.242	-0.140	0.187
z	0.216	0.187	0.736

Polar
3z²-r²	1.471
x²-y²	-0.304
xy	-0.242
xz	0.216
yz	0.187

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

	x	y	z
x	14.017	0.032	0.021
y	0.032	11.092	-0.010
z	0.021	-0.010	10.313

<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)