CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-276.301274
Energy at 298.15K	-276.318470
Nuclear repulsion energy	318.236451

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	2998	37.38
2	A	3128	2993	41.79
3	A	3124	2989	48.54
4	A	3124	2988	64.06
5	A	3120	2985	60.39
6	A	3114	2979	6.25
7	A	3090	2956	62.83
8	A	3066	2933	3.37
9	A	3055	2922	9.86
10	A	3050	2918	33.01
11	A	3048	2916	29.67
12	A	3043	2911	43.31
13	A	3039	2908	57.05
14	A	3029	2898	10.28
15	A	3021	2890	15.26
16	A	3015	2885	5.44
17	A	1537	1470	16.07
18	A	1534	1468	1.11
19	A	1530	1464	3.65
20	A	1526	1460	6.90
21	A	1523	1457	0.85
22	A	1519	1453	2.04
23	A	1513	1448	1.17
24	A	1511	1446	0.35
25	A	1502	1437	0.17
26	A	1443	1380	5.06
27	A	1435	1373	3.67
28	A	1425	1364	6.86
29	A	1422	1360	1.01
30	A	1397	1337	4.31
31	A	1383	1323	2.12
32	A	1351	1293	0.19
33	A	1344	1286	0.31
34	A	1330	1272	0.70
35	A	1286	1231	1.57
36	A	1263	1209	1.64
37	A	1212	1160	0.24
38	A	1206	1153	3.61
39	A	1179	1128	1.52
40	A	1104	1056	2.85
41	A	1087	1040	0.16
42	A	1058	1012	0.37
43	A	1043	998	1.23
44	A	978	936	0.25
45	A	964	922	0.93
46	A	935	894	1.88
47	A	922	882	3.14
48	A	914	874	1.10
49	A	836	800	0.91
50	A	792	758	0.29
51	A	738	706	3.96
52	A	477	456	0.33
53	A	436	417	0.07
54	A	405	387	0.08
55	A	304	291	0.01
56	A	298	285	0.04
57	A	255	244	0.00
58	A	246	235	0.00
59	A	224	214	0.02
60	A	145	138	0.01
61	A	126	121	0.01
62	A	81	78	0.01
63	A	59	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47997.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 45919.6 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 B3PW91/6-31G*

A	B	C
0.20374	0.03321	0.03020

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.818	-0.900	-0.039
C2	-1.642	0.031	-0.345
C3	-0.330	-0.569	0.186
C4	0.941	0.190	-0.198
C5	2.222	-0.514	0.255
C6	3.492	0.246	-0.119
C7	-1.912	1.433	0.208
H8	-3.756	-0.505	-0.447
H9	-2.660	-1.899	-0.465
H10	-2.952	-1.019	1.044
H11	-1.552	0.111	-1.440
H12	-0.392	-0.645	1.283
H13	-0.246	-1.603	-0.182
H14	0.970	0.323	-1.290
H15	0.922	1.201	0.231
H16	2.189	-0.659	1.345
H17	2.255	-1.523	-0.182
H18	4.391	-0.282	0.217
H19	3.570	0.377	-1.206
H20	3.504	1.245	0.334
H21	-1.981	1.413	1.304
H22	-1.123	2.143	-0.064
H23	-2.859	1.830	-0.175

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		1.5309	2.5197	3.9173	5.0629	6.4134	2.5151	1.0966	1.0966	1.0980	2.1418	2.7748	2.6697	4.1727	4.2984	5.1998	5.1128	7.2397	6.6178	6.6864	2.8030	3.4831	2.7342
C2	1.5309		1.5366	2.5920	3.9473	5.1427	1.5312	2.1836	2.1850	2.1787	1.1017	2.1606	2.1543	2.7930	2.8764	4.2425	4.1977	6.0666	5.2934	5.3304	2.1782	2.1927	2.1793
C3	2.5197	1.5366		1.5298	2.5534	3.9198	2.5513	3.4844	2.7605	2.7950	2.1442	1.1014	1.1004	2.1603	2.1688	2.7739	2.7797	4.7298	4.2476	4.2443	2.8113	2.8364	3.5046
C4	3.9173	2.5920	1.5298		1.5299	2.5522	3.1384	4.7550	4.1718	4.2616	2.7862	2.1606	2.1501	1.1007	1.0987	2.1577	2.1581	3.5063	2.8212	2.8221	3.5060	2.8450	4.1394
C5	5.0629	3.9473	2.5534	1.5299		1.5271	4.5692	6.0187	5.1253	5.2576	4.1836	2.8112	2.7325	2.1580	2.1521	1.0994	1.0994	2.1819	2.1787	2.1786	4.7407	4.2836	5.6121
C6	6.4134	5.1427	3.9198	2.5522	1.5271		5.5417	7.2939	6.5243	6.6688	5.2152	4.2240	4.1707	2.7813	2.7634	2.1588	2.1592	1.0960	1.0970	1.0970	5.7736	4.9896	6.5455
C7	2.5151	1.5312	2.5513	3.1384	4.5692	5.5417		2.7545	3.4801	2.7912	2.1429	2.7897	3.4842	3.4325	2.8433	4.7410	5.1230	6.5317	5.7584	5.4203	1.0983	1.0952	1.0966
H8	1.0966	2.1836	3.4844	4.7550	6.0187	7.2939	2.7545		1.7725	1.7704	2.4947	3.7857	3.6868	4.8717	5.0256	6.2106	6.1020	8.1769	7.4176	7.5087	3.1463	3.7536	2.5166
H9	1.0966	2.1850	2.7605	4.1718	5.1253	6.5243	3.4801	1.7725		1.7711	2.4934	3.1263	2.4485	4.3356	4.7881	5.3221	4.9377	7.2661	6.6739	6.9656	3.8155	4.3421	3.7452
H10	1.0980	2.1787	2.7950	4.2616	5.2576	6.6688	2.7912	1.7704	1.7711		3.0670	2.5983	3.0276	4.7574	4.5383	5.1618	5.3728	7.4258	7.0386	6.8780	2.6314	3.8165	3.1003
H11	2.1418	1.1017	2.1442	2.7862	4.1836	5.2152	2.1429	2.4947	2.4934	3.0670		3.0546	2.4943	2.5352	3.1780	4.7260	4.3291	6.1818	5.1338	5.4766	3.0672	2.4907	2.5027
H12	2.7748	2.1606	1.1014	2.1606	2.8112	4.2240	2.7897	3.7857	3.1263	2.5983	3.0546		1.7567	3.0683	2.4982	2.5810	3.1497	4.9133	4.7888	4.4328	2.6002	3.1812	3.7869
H13	2.6697	2.1543	1.1004	2.1501	2.7325	4.1707	3.4842	3.6868	2.4485	3.0276	2.4943	1.7567		2.5329	3.0653	3.0252	2.5024	4.8379	4.4191	4.7371	3.7832	3.8483	4.3140
H14	4.1727	2.7930	2.1603	1.1007	2.1580	2.7813	3.4325	4.8717	4.3356	4.7574	2.5352	3.0683	2.5329		1.7572	3.0647	2.5071	3.7869	2.6016	3.1480	4.0776	3.0326	4.2635
H15	4.2984	2.8764	2.1688	1.0987	2.1521	2.7634	2.8433	5.0256	4.7881	4.5383	3.1780	2.4982	3.0653	1.7572		2.5104	3.0600	3.7725	3.1230	2.5843	3.1021	2.2709	3.8547
H16	5.1998	4.2425	2.7739	2.1577	1.0994	2.1588	4.7410	6.2106	5.3221	5.1618	4.7260	2.5810	3.0252	3.0647	2.5104		1.7554	2.5026	3.0798	2.5250	4.6557	4.5605	5.8294
H17	5.1128	4.1977	2.7797	2.1581	1.0994	2.1592	5.1230	6.1020	4.9377	5.3728	4.3291	3.1497	2.5024	2.5071	3.0600	1.7554		2.5019	2.5269	3.0799	5.3634	4.9858	6.1149
H18	7.2397	6.0666	4.7298	3.5063	2.1819	1.0960	6.5317	8.1769	7.2661	7.4258	6.1818	4.9133	4.8379	3.7869	3.7725	2.5026	2.5019		1.7702	1.7701	6.6822	6.0302	7.5616
H19	6.6178	5.2934	4.2476	2.8212	2.1787	1.0970	5.7584	7.4176	6.6739	7.0386	5.1338	4.7888	4.4191	2.6016	3.1230	3.0798	2.5269	1.7702		1.7689	6.1790	5.1425	6.6711
H20	6.6864	5.3304	4.2443	2.8221	2.1786	1.0970	5.4203	7.5087	6.9656	6.8780	5.4766	4.4328	4.7371	3.1480	2.5843	2.5250	3.0799	1.7701	1.7689		5.5723	4.7302	6.4101
H21	2.8030	2.1782	2.8113	3.5060	4.7407	5.7736	1.0983	3.1463	3.8155	2.6314	3.0672	2.6002	3.7832	4.0776	3.1021	4.6557	5.3634	6.6822	6.1790	5.5723		1.7718	1.7703
H22	3.4831	2.1927	2.8364	2.8450	4.2836	4.9896	1.0952	3.7536	4.3421	3.8165	2.4907	3.1812	3.8483	3.0326	2.2709	4.5605	4.9858	6.0302	5.1425	4.7302	1.7718		1.7672
H23	2.7342	2.1793	3.5046	4.1394	5.6121	6.5455	1.0966	2.5166	3.7452	3.1003	2.5027	3.7869	4.3140	4.2635	3.8547	5.8294	6.1149	7.5616	6.6711	6.4101	1.7703	1.7672

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	110.454	C1	C2	C7	110.444
C1	C2	H11	107.780	C2	C1	H8	111.345
C2	C1	H9	111.446	C2	C1	H10	110.867
C2	C3	C4	115.403	C2	C3	H12	108.854
C2	C3	H13	108.427	C2	C7	H21	110.790
C2	C7	H22	112.135	C2	C7	H23	110.974
C3	C2	C7	112.537	C3	C2	H11	107.586
C3	C4	C5	113.131	C3	C4	H14	109.332
C3	C4	H15	110.118	C4	C3	H12	109.314
C4	C3	H13	108.567	C4	C5	C6	113.206
C4	C5	H16	109.203	C4	C5	H17	109.233
C5	C4	H14	109.148	C5	C4	H15	108.806
C5	C6	H18	111.514	C5	C6	H19	111.196
C5	C6	H20	111.189	C6	C5	H16	109.482
C6	C5	H17	109.516	C7	C2	H11	107.848
H8	C1	H9	107.834	H8	C1	H10	107.556
H9	C1	H10	107.612	H12	C3	H13	105.851
H14	C4	H15	106.056	H16	C5	H17	105.944
H18	C6	H19	107.644	H18	C6	H20	107.639
H19	C6	H20	107.465	H21	C7	H22	107.751
H21	C7	H23	107.524	H22	C7	H23	107.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.504
2	C	-0.117
3	C	-0.295
4	C	-0.305
5	C	-0.304
6	C	-0.508
7	C	-0.507
8	H	0.163
9	H	0.163
10	H	0.161
11	H	0.149
12	H	0.149
13	H	0.151
14	H	0.152
15	H	0.157
16	H	0.157
17	H	0.156
18	H	0.166
19	H	0.164
20	H	0.164
21	H	0.160
22	H	0.168
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
	0.023	-0.017	-0.048	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.460	-0.288	0.250
y	-0.288	-48.000	0.216
z	0.250	0.216	-47.264

Traceless
	x	y	z
x	-0.828	-0.288	0.250
y	-0.288	-0.137	0.216
z	0.250	0.216	0.966

Polar
3z²-r²	1.931
x²-y²	-0.461
xy	-0.288
xz	0.250
yz	0.216

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

	x	y	z
x	13.208	0.021	0.020
y	0.021	10.650	-0.002
z	0.020	-0.002	9.994

<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: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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