CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-276.402233
Energy at 298.15K	-276.419437
Nuclear repulsion energy	323.106328

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	2998	30.50
2	A	3127	2991	67.65
3	A	3123	2988	33.60
4	A	3119	2984	49.46
5	A	3119	2984	22.07
6	A	3118	2983	59.69
7	A	3084	2950	33.21
8	A	3069	2936	23.55
9	A	3053	2921	9.10
10	A	3049	2917	28.51
11	A	3046	2914	39.17
12	A	3045	2913	31.25
13	A	3040	2908	39.20
14	A	3031	2900	35.50
15	A	3017	2886	11.60
16	A	3005	2875	6.97
17	A	1517	1451	8.90
18	A	1511	1446	13.09
19	A	1508	1443	3.58
20	A	1501	1436	6.37
21	A	1500	1436	2.94
22	A	1499	1434	10.46
23	A	1495	1430	0.95
24	A	1490	1425	0.12
25	A	1477	1413	0.28
26	A	1417	1356	10.18
27	A	1414	1353	6.87
28	A	1413	1352	1.26
29	A	1402	1342	0.94
30	A	1384	1324	0.32
31	A	1382	1322	0.89
32	A	1338	1280	0.26
33	A	1330	1273	0.62
34	A	1305	1249	0.45
35	A	1288	1232	0.21
36	A	1259	1204	1.43
37	A	1200	1149	0.02
38	A	1184	1132	1.36
39	A	1181	1129	3.77
40	A	1104	1056	1.85
41	A	1074	1028	1.40
42	A	1061	1015	0.13
43	A	1043	998	0.63
44	A	1005	961	5.08
45	A	973	930	3.28
46	A	949	908	2.41
47	A	895	857	1.28
48	A	869	832	0.68
49	A	830	794	0.18
50	A	777	744	4.00
51	A	742	710	2.10
52	A	503	481	0.25
53	A	435	416	0.19
54	A	376	360	0.15
55	A	321	307	0.03
56	A	294	282	0.00
57	A	259	248	0.00
58	A	241	231	0.00
59	A	212	203	0.04
60	A	150	144	0.01
61	A	105	100	0.01
62	A	76	72	0.00
63	A	60	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47763.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 45695.3 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 mPW1PW91/6-311G**

A	B	C
0.19409	0.03658	0.03297

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.137	-0.210
H2	-0.587	0.111	-1.310
C3	-0.765	1.586	0.229
C4	-1.701	-0.767	0.290
C5	0.785	-0.419	0.244
C6	-3.082	-0.437	-0.264
C7	2.010	0.256	-0.366
C8	3.315	-0.413	0.046
H9	-0.753	1.662	1.321
H10	0.022	2.236	-0.158
H11	-1.716	1.991	-0.122
H12	-1.726	-0.728	1.386
H13	-1.455	-1.803	0.031
H14	0.822	-1.488	0.001
H15	0.845	-0.357	1.339
H16	-3.822	-1.167	0.073
H17	-3.431	0.547	0.055
H18	-3.080	-0.451	-1.358
H19	2.042	1.311	-0.077
H20	1.919	0.242	-1.458
H21	4.179	0.082	-0.404
H22	3.447	-0.386	1.131
H23	3.336	-1.462	-0.262

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.0997	1.5274	1.5330	1.5324	2.5786	2.5859	3.9311	2.1697	2.1821	2.1819	2.1532	2.1462	2.1486	2.1553	3.5163	2.9032	2.8229	2.8655	2.7857	4.7521	4.2660	4.2195
H2	1.0997		2.1391	2.1384	2.1394	2.7608	2.7663	4.1636	3.0588	2.4932	2.4937	3.0447	2.4929	2.5012	3.0474	3.7435	3.1844	2.5566	3.1411	2.5139	4.8509	4.7405	4.3538
C3	1.5274	2.1391		2.5336	2.5342	3.1159	3.1338	4.5472	1.0952	1.0916	1.0917	2.7604	3.4645	3.4667	2.7574	4.1174	2.8664	3.4682	2.8363	3.4439	5.2062	4.7375	5.1330
C4	1.5330	2.1384	2.5336		2.5113	1.5237	3.9051	5.0352	2.8041	3.4918	2.7882	1.0972	1.0957	2.6401	2.7845	2.1690	2.1847	2.1716	4.2969	4.1456	5.9819	5.2304	5.1149
C5	1.5324	2.1394	2.5342	2.5113		3.9005	1.5256	2.5380	2.8028	2.7916	3.4920	2.7756	2.6422	1.0969	1.0984	4.6708	4.3291	4.1843	2.1620	2.1500	3.4915	2.8057	2.8020
C6	2.5786	2.7608	3.1159	1.5237	3.9005		5.1398	6.4050	3.5135	4.0986	2.7894	2.1558	2.1442	4.0515	4.2426	1.0924	1.0921	1.0939	5.4170	5.1869	7.2811	6.6766	6.4992
C7	2.5859	2.7663	3.1338	3.9051	1.5256	5.1398		1.5236	3.5295	2.8133	4.1168	4.2418	4.0502	2.1415	2.1543	6.0190	5.4643	5.2336	1.0942	1.0963	2.1767	2.1723	2.1728
C8	3.9311	4.1636	4.5472	5.0352	2.5380	6.4050	1.5236		4.7418	4.2312	5.5784	5.2259	4.9692	2.7156	2.7891	7.1773	6.8139	6.5478	2.1469	2.1537	1.0924	1.0936	1.0936
H9	2.1697	3.0588	1.0952	2.8041	2.8028	3.5135	3.5295	4.7418		1.7662	1.7663	2.5813	3.7634	3.7609	2.5755	4.3566	3.1647	4.1300	3.1448	4.1096	5.4591	4.6769	5.3839
H10	2.1821	2.4932	1.0916	3.4918	2.7916	4.0986	2.8133	4.2312	1.7662		1.7560	3.7721	4.3052	3.8122	3.1060	5.1397	3.8497	4.2763	2.2226	3.0448	4.6884	4.5020	4.9667
H11	2.1819	2.4937	1.0917	2.7882	3.4920	2.7894	4.1168	5.5784	1.7663	1.7560		3.1093	3.8054	4.3074	3.7695	3.8005	2.2480	3.0573	3.8188	4.2498	6.2027	5.8204	6.1205
H12	2.1532	3.0447	2.7604	1.0972	2.7756	2.1558	4.2418	5.2259	2.5813	3.7721	3.1093		1.7506	2.9978	2.5978	2.5125	2.5114	3.0726	4.5270	4.7245	6.2233	5.1902	5.3736
H13	2.1462	2.4929	3.4645	1.0957	2.6422	2.1442	4.0502	4.9692	3.7634	4.3052	3.8054	1.7506		2.2992	3.0155	2.4510	3.0701	2.5291	4.6837	4.2176	5.9573	5.2200	4.8123
H14	2.1486	2.5012	3.4667	2.6401	1.0969	4.0515	2.1415	2.7156	3.7609	3.8122	4.3074	2.9978	2.2992		1.7520	4.6557	4.7146	4.2599	3.0539	2.5148	3.7280	3.0627	2.5278
H15	2.1553	3.0474	2.7574	2.7845	1.0984	4.2426	2.1543	2.7891	2.5755	3.1060	3.7695	2.5978	3.0155	1.7520		4.9033	4.5553	4.7635	2.4946	3.0564	3.7881	2.6103	3.1605
H16	3.5163	3.7435	4.1174	2.1690	4.6708	1.0924	6.0190	7.1773	4.3566	5.1397	3.8005	2.5125	2.4510	4.6557	4.9033		1.7586	1.7635	6.3676	6.1070	8.1121	7.3870	7.1719
H17	2.9032	3.1844	2.8664	2.1847	4.3291	1.0921	5.4643	6.8139	3.1647	3.8497	2.2480	2.5114	3.0701	4.7146	4.5553	1.7586		1.7646	5.5267	5.5683	7.6376	7.0235	7.0655
H18	2.8229	2.5566	3.4682	2.1716	4.1843	1.0939	5.2336	6.5478	4.1300	4.2763	3.0573	3.0726	2.5291	4.2599	4.7635	1.7635	1.7646		5.5656	5.0484	7.3409	6.9857	6.5869
H19	2.8655	3.1411	2.8363	4.2969	2.1620	5.4170	1.0942	2.1469	3.1448	2.2226	3.8188	4.5270	4.6837	3.0539	2.4946	6.3676	5.5267	5.5656		1.7511	2.4873	2.5133	3.0657
H20	2.7857	2.5139	3.4439	4.1456	2.1500	5.1869	1.0963	2.1537	4.1096	3.0448	4.2498	4.7245	4.2176	2.5148	3.0564	6.1070	5.5683	5.0484	1.7511		2.4984	3.0712	2.5177
H21	4.7521	4.8509	5.2062	5.9819	3.4915	7.2811	2.1767	1.0924	5.4591	4.6884	6.2027	6.2233	5.9573	3.7280	3.7881	8.1121	7.6376	7.3409	2.4873	2.4984		1.7643	1.7649
H22	4.2660	4.7405	4.7375	5.2304	2.8057	6.6766	2.1723	1.0936	4.6769	4.5020	5.8204	5.1902	5.2200	3.0627	2.6103	7.3870	7.0235	6.9857	2.5133	3.0712	1.7643		1.7634
H23	4.2195	4.3538	5.1330	5.1149	2.8020	6.4992	2.1728	1.0936	5.3839	4.9667	6.1205	5.3736	4.8123	2.5278	3.1605	7.1719	7.0655	6.5869	3.0657	2.5177	1.7649	1.7634

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.558	C1	C3	H10	111.770
C1	C3	H11	111.755	C1	C4	C6	115.042
C1	C4	H12	108.766	C1	C4	H13	108.311
C1	C5	C7	115.477	C1	C5	H14	108.471
C1	C5	H15	108.903	H2	C1	C3	107.920
H2	C1	C4	107.493	H2	C1	C5	107.607
C3	C1	C4	111.763	C3	C1	C5	111.833
C4	C1	C5	110.016	C4	C6	H16	110.933
C4	C6	H17	112.217	C4	C6	H18	111.055
C5	C7	C8	112.682	C5	C7	H19	110.137
C5	C7	H20	109.073	C6	C4	H12	109.604
C6	C4	H13	108.785	C7	C5	H14	108.377
C7	C5	H15	109.293	C7	C8	H21	111.559
C7	C8	H22	111.139	C7	C8	H23	111.175
C8	C7	H19	109.089	C8	C7	H20	109.502
H9	C3	H10	107.731	H9	C3	H11	107.736
H10	C3	H11	107.087	H12	C4	H13	105.939
H14	C5	H15	105.891	H16	C6	H17	107.227
H16	C6	H18	107.537	H17	C6	H18	107.655
H19	C7	H20	106.146	H21	C8	H22	107.631
H21	C8	H23	107.681	H22	C8	H23	107.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	H	0.126
3	C	-0.296
4	C	-0.247
5	C	-0.221
6	C	-0.323
7	C	-0.261
8	C	-0.327
9	H	0.115
10	H	0.122
11	H	0.122
12	H	0.120
13	H	0.122
14	H	0.119
15	H	0.118
16	H	0.122
17	H	0.119
18	H	0.116
19	H	0.126
20	H	0.120
21	H	0.120
22	H	0.117
23	H	0.117

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

	x	y	z	Total
	0.001	-0.013	-0.065	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.121	0.366	-0.229
y	0.366	-48.509	0.258
z	-0.229	0.258	-48.118

Traceless
	x	y	z
x	-0.807	0.366	-0.229
y	0.366	0.110	0.258
z	-0.229	0.258	0.697

Polar
3z²-r²	1.394
x²-y²	-0.611
xy	0.366
xz	-0.229
yz	0.258

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

	x	y	z
x	14.311	0.007	0.042
y	0.007	11.485	-0.083
z	0.042	-0.083	10.733

<r²> (average value of r²) Å²

<r²>	360.116
(<r²>)^1/2	18.977

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: mPW1PW91/6-311G**

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 (3-methylhexane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)