CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-274.317699
Energy at 298.15K	-274.335398
Nuclear repulsion energy	317.810590

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	2953	67.81
2	A	3271	2945	256.75
3	A	3267	2942	131.67
4	A	3267	2941	82.45
5	A	3265	2940	40.81
6	A	3255	2931	3.29
7	A	3248	2924	32.37
8	A	3221	2901	1.47
9	A	3214	2893	10.13
10	A	3194	2876	29.55
11	A	3190	2872	58.56
12	A	3188	2870	117.08
13	A	3181	2864	69.17
14	A	3180	2864	5.75
15	A	3178	2862	23.98
16	A	3172	2856	15.32
17	A	1661	1496	23.97
18	A	1659	1494	4.87
19	A	1652	1487	5.17
20	A	1649	1485	2.14
21	A	1647	1483	7.63
22	A	1646	1482	2.73
23	A	1644	1481	2.12
24	A	1642	1478	2.27
25	A	1634	1471	0.64
26	A	1572	1416	7.92
27	A	1565	1409	6.94
28	A	1555	1400	11.99
29	A	1540	1386	0.39
30	A	1520	1369	3.36
31	A	1507	1357	2.46
32	A	1478	1331	0.43
33	A	1450	1306	0.35
34	A	1437	1294	0.58
35	A	1419	1277	0.18
36	A	1375	1238	0.74
37	A	1328	1196	0.32
38	A	1310	1180	6.22
39	A	1272	1145	1.50
40	A	1193	1074	5.08
41	A	1159	1044	0.26
42	A	1140	1027	1.19
43	A	1112	1001	0.67
44	A	1057	952	0.02
45	A	1038	934	0.06
46	A	1021	919	1.51
47	A	1006	906	2.03
48	A	977	880	2.40
49	A	886	798	1.13
50	A	857	772	0.06
51	A	802	722	4.10
52	A	518	466	0.28
53	A	466	420	0.06
54	A	441	397	0.05
55	A	325	293	0.01
56	A	320	288	0.01
57	A	262	236	0.01
58	A	249	225	0.00
59	A	232	209	0.00
60	A	148	133	0.00
61	A	135	122	0.02
62	A	88	79	0.01
63	A	59	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 51111.0 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 46020.3 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 HF/SDD

A	B	C
0.20293	0.03293	0.02996

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.824	-0.914	-0.048
C2	-1.645	0.031	-0.348
C3	-0.329	-0.564	0.201
C4	0.947	0.195	-0.202
C5	2.231	-0.514	0.265
C6	3.508	0.245	-0.129
C7	-1.933	1.437	0.211
H8	-3.751	-0.526	-0.460
H9	-2.657	-1.898	-0.473
H10	-2.961	-1.032	1.024
H11	-1.548	0.112	-1.429
H12	-0.390	-0.616	1.287
H13	-0.244	-1.590	-0.150
H14	0.974	0.305	-1.284
H15	0.932	1.199	0.212
H16	2.201	-0.635	1.345
H17	2.262	-1.515	-0.157
H18	4.397	-0.276	0.212
H19	3.580	0.354	-1.207
H20	3.519	1.240	0.306
H21	-1.997	1.414	1.296
H22	-1.163	2.149	-0.063
H23	-2.878	1.815	-0.168

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		1.5406	2.5316	3.9341	5.0807	6.4383	2.5277	1.0856	1.0855	1.0867	2.1418	2.7919	2.6693	4.1761	4.3174	5.2226	5.1228	7.2541	6.6302	6.7088	2.8118	3.4842	2.7318
C2	1.5406		1.5445	2.6012	3.9614	5.1621	1.5408	2.1814	2.1823	2.1776	1.0884	2.1595	2.1514	2.7946	2.8838	4.2545	4.2058	6.0753	5.3044	5.3440	2.1766	2.1907	2.1760
C3	2.5316	1.5445		1.5388	2.5616	3.9359	2.5650	3.4850	2.7662	2.7964	2.1444	1.0888	1.0878	2.1584	2.1678	2.7782	2.7834	4.7351	4.2549	4.2521	2.8093	2.8506	3.5058
C4	3.9341	2.6012	1.5388		1.5389	2.5627	3.1641	4.7601	4.1767	4.2753	2.7819	2.1591	2.1468	1.0882	1.0858	2.1571	2.1576	3.5063	2.8223	2.8226	3.5210	2.8795	4.1540
C5	5.0807	3.9614	2.5616	1.5389		1.5372	4.5991	6.0256	5.1335	5.2723	4.1882	2.8153	2.7309	2.1561	2.1502	1.0872	1.0870	2.1797	2.1767	2.1769	4.7598	4.3265	5.6311
C6	6.4383	5.1621	3.9359	2.5627	1.5372		5.5810	7.3075	6.5364	6.6939	5.2225	4.2362	4.1775	2.7857	2.7681	2.1574	2.1573	1.0853	1.0859	1.0859	5.8057	5.0450	6.5762
C7	2.5277	1.5408	2.5650	3.1641	4.5991	5.5810		2.7584	3.4813	2.7953	2.1435	2.7845	3.4857	3.4600	2.8752	4.7617	5.1433	6.5581	5.7946	5.4571	1.0869	1.0836	1.0855
H8	1.0856	2.1814	3.4850	4.7601	6.0256	7.3075	2.7584		1.7551	1.7552	2.4896	3.7884	3.6776	4.8677	5.0354	6.2208	6.1012	8.1793	7.4208	7.5209	3.1495	3.7429	2.5154
H9	1.0855	2.1823	2.7662	4.1767	5.1335	6.5364	3.4813	1.7551		1.7558	2.4868	3.1433	2.4536	4.3237	4.7898	5.3391	4.9439	7.2704	6.6712	6.9717	3.8123	4.3337	3.7323
H10	1.0867	2.1776	2.7964	4.2753	5.2723	6.6939	2.7953	1.7552	1.7558		3.0525	2.6171	3.0114	4.7533	4.5595	5.1873	5.3761	7.4408	7.0478	6.9044	2.6426	3.8118	3.0874
H11	2.1418	1.0884	2.1444	2.7819	4.1882	5.2225	2.1435	2.4896	2.4868	3.0525		3.0404	2.4963	2.5336	3.1658	4.7233	4.3338	6.1795	5.1382	5.4737	3.0528	2.4827	2.5013
H12	2.7919	2.1595	1.0888	2.1591	2.8153	4.2362	2.7845	3.7884	3.1433	2.6171	3.0404		1.7425	3.0525	2.4895	2.5924	3.1508	4.9182	4.7874	4.4377	2.5885	3.1721	3.7699
H13	2.6693	2.1514	1.0878	2.1468	2.7309	4.1775	3.4857	3.6776	2.4536	3.0114	2.4963	1.7425		2.5218	3.0485	3.0216	2.5073	4.8373	4.4178	4.7313	3.7666	3.8515	4.3047
H14	4.1761	2.7946	2.1584	1.0882	2.1561	2.7857	3.4600	4.8677	4.3237	4.7533	2.5336	3.0525	2.5218		1.7431	3.0496	2.4982	3.7805	2.6071	3.1437	4.0884	3.0760	4.2851
H15	4.3174	2.8838	2.1678	1.0858	2.1502	2.7681	2.8752	5.0354	4.7898	4.5595	3.1658	2.4895	3.0485	1.7431		2.5015	3.0448	3.7658	3.1203	2.5895	3.1309	2.3169	3.8778
H16	5.2226	4.2545	2.7782	2.1571	1.0872	2.1574	4.7617	6.2208	5.3391	5.1873	4.7233	2.5924	3.0216	3.0496	2.5015		1.7420	2.4965	3.0641	2.5163	4.6718	4.5880	5.8384
H17	5.1228	4.2058	2.7834	2.1576	1.0870	2.1573	5.1433	6.1012	4.9439	5.3761	4.3338	3.1508	2.5073	2.4982	3.0448	1.7420		2.4960	2.5164	3.0640	5.3692	5.0167	6.1242
H18	7.2541	6.0753	4.7351	3.5063	2.1797	1.0853	6.5581	8.1793	7.2704	7.4408	6.1795	4.9182	4.8373	3.7805	3.7658	2.4965	2.4960		1.7546	1.7545	6.7019	6.0723	7.5788
H19	6.6302	5.3044	4.2549	2.8223	2.1767	1.0859	5.7946	7.4208	6.6712	7.0478	5.1382	4.7874	4.4178	2.6071	3.1203	3.0641	2.5164	1.7546		1.7546	6.2039	5.1987	6.7016
H20	6.7088	5.3440	4.2521	2.8226	2.1769	1.0859	5.4571	7.5209	6.9717	6.9044	5.4737	4.4377	4.7313	3.1437	2.5895	2.5163	3.0640	1.7545	1.7546		5.6075	4.7842	6.4404
H21	2.8118	2.1766	2.8093	3.5210	4.7598	5.8057	1.0869	3.1495	3.8123	2.6426	3.0528	2.5885	3.7666	4.0884	3.1309	4.6718	5.3692	6.7019	6.2039	5.6075		1.7556	1.7550
H22	3.4842	2.1907	2.8506	2.8795	4.3265	5.0450	1.0836	3.7429	4.3337	3.8118	2.4827	3.1721	3.8515	3.0760	2.3169	4.5880	5.0167	6.0723	5.1987	4.7842	1.7556		1.7499
H23	2.7318	2.1760	3.5058	4.1540	5.6311	6.5762	1.0855	2.5154	3.7323	3.0874	2.5013	3.7699	4.3047	4.2851	3.8778	5.8384	6.1242	7.5788	6.7016	6.4404	1.7550	1.7499

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	110.289	C1	C2	C7	110.229
C1	C2	H11	107.870	C2	C1	H8	111.144
C2	C1	H9	111.218	C2	C1	H10	110.772
C2	C3	C4	115.057	C2	C3	H12	108.954
C2	C3	H13	108.380	C2	C7	H21	110.668
C2	C7	H22	112.004	C2	C7	H23	110.706
C3	C2	C7	112.482	C3	C2	H11	107.813
C3	C4	C5	112.677	C3	C4	H14	109.293
C3	C4	H15	110.180	C4	C3	H12	109.315
C4	C3	H13	108.416	C4	C5	C6	112.835
C4	C5	H16	109.247	C4	C5	H17	109.295
C5	C4	H14	109.109	C5	C4	H15	108.794
C5	C6	H18	111.261	C5	C6	H19	110.988
C5	C6	H20	111.003	C6	C5	H16	109.386
C6	C5	H17	109.385	C7	C2	H11	107.993
H8	C1	H9	107.882	H8	C1	H10	107.810
H9	C1	H10	107.867	H12	C3	H13	106.366
H14	C4	H15	106.599	H16	C5	H17	106.494
H18	C6	H19	107.828	H18	C6	H20	107.820
H19	C6	H20	107.785	H21	C7	H22	107.967
H21	C7	H23	107.774	H22	C7	H23	107.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.597
2	C	-0.007
3	C	-0.283
4	C	-0.283
5	C	-0.273
6	C	-0.585
7	C	-0.598
8	H	0.176
9	H	0.176
10	H	0.166
11	H	0.154
12	H	0.146
13	H	0.155
14	H	0.145
15	H	0.159
16	H	0.154
17	H	0.155
18	H	0.179
19	H	0.169
20	H	0.169
21	H	0.164
22	H	0.184
23	H	0.176

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

	x	y	z	Total
	0.023	-0.038	-0.067	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.081	-0.341	0.321
y	-0.341	-49.343	0.298
z	0.321	0.298	-48.293

Traceless
	x	y	z
x	-1.263	-0.341	0.321
y	-0.341	-0.156	0.298
z	0.321	0.298	1.419

Polar
3z²-r²	2.837
x²-y²	-0.738
xy	-0.341
xz	0.321
yz	0.298

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

	x	y	z
x	12.121	0.078	-0.001
y	0.078	10.058	-0.006
z	-0.001	-0.006	9.438

<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: HF/SDD

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: HF/SDD

States and conformations

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