CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-276.353654
Energy at 298.15K	-276.370916
Nuclear repulsion energy	318.974686

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3000	34.44
2	A	3149	2996	38.21
3	A	3144	2992	40.19
4	A	3143	2990	57.06
5	A	3139	2986	57.77
6	A	3134	2982	6.61
7	A	3108	2957	59.92
8	A	3086	2937	3.74
9	A	3074	2925	8.03
10	A	3064	2915	34.99
11	A	3061	2913	26.39
12	A	3057	2908	60.42
13	A	3055	2907	33.35
14	A	3045	2898	13.81
15	A	3039	2891	11.80
16	A	3033	2886	5.98
17	A	1527	1453	15.29
18	A	1525	1451	1.30
19	A	1521	1447	3.95
20	A	1516	1442	6.70
21	A	1514	1440	0.84
22	A	1510	1436	1.82
23	A	1503	1431	1.08
24	A	1502	1429	0.38
25	A	1492	1420	0.17
26	A	1435	1366	5.39
27	A	1429	1359	4.57
28	A	1422	1353	0.58
29	A	1419	1350	7.81
30	A	1395	1327	4.23
31	A	1379	1312	1.30
32	A	1347	1282	0.19
33	A	1341	1276	0.32
34	A	1327	1263	0.71
35	A	1281	1219	0.97
36	A	1261	1199	1.72
37	A	1211	1152	0.43
38	A	1207	1148	3.10
39	A	1182	1124	1.62
40	A	1105	1052	2.71
41	A	1093	1040	0.17
42	A	1061	1010	0.45
43	A	1043	993	1.17
44	A	980	932	0.38
45	A	966	920	1.15
46	A	933	888	1.98
47	A	922	877	3.79
48	A	915	871	0.51
49	A	840	800	0.90
50	A	792	754	0.32
51	A	739	703	4.02
52	A	479	455	0.31
53	A	438	417	0.07
54	A	406	387	0.08
55	A	306	291	0.01
56	A	299	285	0.05
57	A	257	244	0.00
58	A	248	236	0.00
59	A	228	217	0.02
60	A	147	140	0.01
61	A	127	121	0.01
62	A	82	78	0.01
63	A	62	59	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48097.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 45764.6 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 mPW1PW91/6-31G**

A	B	C
0.20462	0.03338	0.03035

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.814	-0.895	-0.036
C2	-1.638	0.030	-0.345
C3	-0.330	-0.572	0.182
C4	0.938	0.189	-0.197
C5	2.216	-0.517	0.251
C6	3.483	0.247	-0.116
C7	-1.901	1.431	0.208
H8	-3.750	-0.498	-0.440
H9	-2.662	-1.892	-0.459
H10	-2.944	-1.010	1.046
H11	-1.550	0.110	-1.438
H12	-0.393	-0.653	1.276
H13	-0.246	-1.601	-0.191
H14	0.967	0.329	-1.286
H15	0.919	1.195	0.238
H16	2.181	-0.669	1.337
H17	2.250	-1.519	-0.193
H18	4.381	-0.281	0.215
H19	3.560	0.387	-1.198
H20	3.493	1.240	0.345
H21	-1.965	1.410	1.301
H22	-1.112	2.136	-0.066
H23	-2.846	1.831	-0.171

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		1.5279	2.5144	3.9091	5.0526	6.4002	2.5103	1.0938	1.0939	1.0954	2.1387	2.7646	2.6679	4.1662	4.2869	5.1860	5.1048	7.2257	6.6053	6.6695	2.7962	3.4761	2.7288
C2	1.5279		1.5333	2.5855	3.9382	5.1306	1.5283	2.1792	2.1805	2.1732	1.0994	2.1556	2.1500	2.7856	2.8696	4.2321	4.1880	6.0531	5.2801	5.3167	2.1728	2.1884	2.1747
C3	2.5144	1.5333		1.5266	2.5478	3.9112	2.5448	3.4768	2.7548	2.7878	2.1396	1.0992	1.0980	2.1559	2.1643	2.7664	2.7738	4.7202	4.2380	4.2338	2.8022	2.8294	3.4961
C4	3.9091	2.5855	1.5266		1.5268	2.5465	3.1248	4.7446	4.1660	4.2490	2.7820	2.1564	2.1463	1.0984	1.0965	2.1530	2.1533	3.4989	2.8139	2.8151	3.4879	2.8309	4.1247
C5	5.0526	3.9382	2.5478	1.5268		1.5241	4.5541	6.0061	5.1173	5.2443	4.1751	2.8064	2.7266	2.1538	2.1478	1.0970	1.0969	2.1780	2.1738	2.1736	4.7220	4.2680	5.5953
C6	6.4002	5.1306	3.9112	2.5465	1.5241		5.5213	7.2784	6.5150	6.6510	5.2056	4.2153	4.1626	2.7759	2.7565	2.1550	2.1555	1.0932	1.0943	1.0943	5.7482	4.9685	6.5237
C7	2.5103	1.5283	2.5448	3.1248	4.5541	5.5213		2.7499	3.4731	2.7835	2.1393	2.7848	3.4766	3.4153	2.8292	4.7275	5.1074	6.5104	5.7348	5.3986	1.0957	1.0926	1.0939
H8	1.0938	2.1792	3.4768	4.7446	6.0061	7.2784	2.7499		1.7683	1.7662	2.4911	3.7737	3.6817	4.8630	5.0126	6.1946	6.0911	8.1603	7.4028	7.4900	3.1399	3.7468	2.5129
H9	1.0939	2.1805	2.7548	4.1660	5.1173	6.5150	3.4731	1.7683		1.7670	2.4901	3.1134	2.4475	4.3338	4.7784	5.3081	4.9326	7.2558	6.6672	6.9521	3.8057	4.3334	3.7380
H10	1.0954	2.1732	2.7878	4.2490	5.2443	6.6510	2.7835	1.7662	1.7670		3.0607	2.5865	3.0261	4.7461	4.5207	5.1454	5.3638	7.4080	7.0212	6.8550	2.6226	3.8065	3.0917
H11	2.1387	1.0994	2.1396	2.7820	4.1751	5.2056	2.1393	2.4911	2.4901	3.0607		3.0479	2.4867	2.5311	3.1755	4.7155	4.3179	6.1697	5.1237	5.4671	3.0606	2.4860	2.4989
H12	2.7646	2.1556	1.0992	2.1564	2.8064	4.2153	2.7848	3.7737	3.1134	2.5865	3.0479		1.7530	3.0622	2.4925	2.5753	3.1452	4.9044	4.7784	4.4216	2.5936	3.1776	3.7785
H13	2.6679	2.1500	1.0980	2.1463	2.7266	4.1626	3.4766	3.6817	2.4475	3.0261	2.4867	1.7530		2.5293	3.0594	3.0161	2.4974	4.8289	4.4111	4.7265	3.7744	3.8383	4.3050
H14	4.1662	2.7856	2.1559	1.0984	2.1538	2.7759	3.4153	4.8630	4.3338	4.7461	2.5311	3.0622	2.5293		1.7533	3.0582	2.5016	3.7791	2.5957	3.1414	4.0567	3.0123	4.2462
H15	4.2869	2.8696	2.1643	1.0965	2.1478	2.7565	2.8292	5.0126	4.7784	4.5207	3.1755	2.4925	3.0594	1.7533		2.5058	3.0536	3.7637	3.1138	2.5769	3.0812	2.2590	3.8394
H16	5.1860	4.2321	2.7664	2.1530	1.0970	2.1550	4.7275	6.1946	5.3081	5.1454	4.7155	2.5753	3.0161	3.0582	2.5058		1.7512	2.4992	3.0734	2.5200	4.6391	4.5487	5.8136
H17	5.1048	4.1880	2.7738	2.1533	1.0969	2.1555	5.1074	6.0911	4.9326	5.3638	4.3179	3.1452	2.4974	2.5016	3.0536	1.7512		2.4983	2.5222	3.0735	5.3457	4.9679	6.0978
H18	7.2257	6.0531	4.7202	3.4989	2.1780	1.0932	6.5104	8.1603	7.2558	7.4080	6.1697	4.9044	4.8289	3.7791	3.7637	2.4992	2.4983		1.7657	1.7656	6.6567	6.0080	7.5385
H19	6.6053	5.2801	4.2380	2.8139	2.1738	1.0943	5.7348	7.4028	6.6672	7.0212	5.1237	4.7784	4.4111	2.5957	3.1138	3.0734	2.5222	1.7657		1.7644	6.1505	5.1163	6.6465
H20	6.6695	5.3167	4.2338	2.8151	2.1736	1.0943	5.3986	7.4900	6.9521	6.8550	5.4671	4.4216	4.7265	3.1414	2.5769	2.5200	3.0735	1.7656	1.7644		5.5441	4.7097	6.3869
H21	2.7962	2.1728	2.8022	3.4879	4.7220	5.7482	1.0957	3.1399	3.8057	2.6226	3.0606	2.5936	3.7744	4.0567	3.0812	4.6391	5.3457	6.6567	6.1505	5.5441		1.7678	1.7663
H22	3.4761	2.1884	2.8294	2.8309	4.2680	4.9685	1.0926	3.7468	4.3334	3.8065	2.4860	3.1776	3.8383	3.0123	2.2590	4.5487	4.9679	6.0080	5.1163	4.7097	1.7678		1.7631
H23	2.7288	2.1747	3.4961	4.1247	5.5953	6.5237	1.0939	2.5129	3.7380	3.0917	2.4989	3.7785	4.3050	4.2462	3.8394	5.8136	6.0978	7.5385	6.6465	6.3869	1.7663	1.7631

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	110.446	C1	C2	C7	110.443
C1	C2	H11	107.864	C2	C1	H8	111.365
C2	C1	H9	111.468	C2	C1	H10	110.792
C2	C3	C4	115.337	C2	C3	H12	108.818
C2	C3	H13	108.456	C2	C7	H21	110.716
C2	C7	H22	112.156	C2	C7	H23	110.979
C3	C2	C7	112.444	C3	C2	H11	107.576
C3	C4	C5	113.109	C3	C4	H14	109.349
C3	C4	H15	110.118	C4	C3	H12	109.338
C4	C3	H13	108.623	C4	C5	C6	113.166
C4	C5	H16	109.182	C4	C5	H17	109.215
C5	C4	H14	109.171	C5	C4	H15	108.812
C5	C6	H18	111.581	C5	C6	H19	111.174
C5	C6	H20	111.164	C6	C5	H16	109.531
C6	C5	H17	109.569	C7	C2	H11	107.885
H8	C1	H9	107.855	H8	C1	H10	107.561
H9	C1	H10	107.620	H12	C3	H13	105.849
H14	C4	H15	106.034	H16	C5	H17	105.919
H18	C6	H19	107.643	H18	C6	H20	107.638
H19	C6	H20	107.444	H21	C7	H22	107.766
H21	C7	H23	107.544	H22	C7	H23	107.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	C	-0.122
3	C	-0.219
4	C	-0.234
5	C	-0.244
6	C	-0.397
7	C	-0.383
8	H	0.125
9	H	0.126
10	H	0.126
11	H	0.120
12	H	0.115
13	H	0.117
14	H	0.119
15	H	0.122
16	H	0.124
17	H	0.123
18	H	0.129
19	H	0.129
20	H	0.129
21	H	0.125
22	H	0.129
23	H	0.126

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

	x	y	z	Total
	0.021	-0.015	-0.044	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.300	-0.256	0.224
y	-0.256	-47.932	0.198
z	0.224	0.198	-47.268

Traceless
	x	y	z
x	-0.700	-0.256	0.224
y	-0.256	-0.148	0.198
z	0.224	0.198	0.849

Polar
3z²-r²	1.697
x²-y²	-0.368
xy	-0.256
xz	0.224
yz	0.198

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

	x	y	z
x	13.330	0.028	0.017
y	0.028	10.739	-0.004
z	0.017	-0.004	10.053

<r²> (average value of r²) Å²

<r²>	383.654
(<r²>)^1/2	19.587

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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