CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-276.236663
Energy at 298.15K	-276.253776
Nuclear repulsion energy	323.446320

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3018	28.91
2	A	3147	3011	65.58
3	A	3143	3006	31.35
4	A	3139	3003	33.99
5	A	3138	3002	13.25
6	A	3136	3000	75.95
7	A	3103	2968	36.23
8	A	3087	2953	26.08
9	A	3070	2937	10.12
10	A	3063	2930	30.24
11	A	3059	2927	46.63
12	A	3058	2926	28.52
13	A	3054	2921	43.98
14	A	3044	2912	43.99
15	A	3029	2898	18.31
16	A	3019	2888	8.71
17	A	1522	1456	7.76
18	A	1511	1446	12.24
19	A	1509	1444	5.76
20	A	1502	1437	6.60
21	A	1501	1436	3.72
22	A	1499	1434	12.06
23	A	1496	1431	0.43
24	A	1490	1425	0.10
25	A	1478	1414	0.30
26	A	1416	1355	10.83
27	A	1414	1353	6.04
28	A	1413	1352	1.82
29	A	1402	1341	0.64
30	A	1381	1321	0.41
31	A	1375	1315	0.80
32	A	1329	1271	0.26
33	A	1325	1268	1.01
34	A	1298	1242	0.80
35	A	1281	1225	0.26
36	A	1253	1199	1.77
37	A	1197	1145	0.03
38	A	1182	1131	0.40
39	A	1178	1127	4.37
40	A	1106	1058	1.48
41	A	1073	1027	1.18
42	A	1063	1017	0.11
43	A	1041	996	0.74
44	A	1001	958	5.64
45	A	967	925	2.54
46	A	947	905	2.11
47	A	897	858	1.24
48	A	866	829	0.74
49	A	828	792	0.16
50	A	774	740	3.65
51	A	740	707	1.52
52	A	497	475	0.23
53	A	426	408	0.10
54	A	374	358	0.13
55	A	329	315	0.05
56	A	303	290	0.01
57	A	259	247	0.00
58	A	238	227	0.01
59	A	213	203	0.04
60	A	147	140	0.01
61	A	101	96	0.01
62	A	66	63	0.00
63	A	53	50	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47851.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 45774.4 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 B1B95/6-31+G**

A	B	C
0.19548	0.03668	0.03303

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.131	-0.217
H2	-0.591	0.108	-1.316
C3	-0.757	1.578	0.228
C4	-1.701	-0.769	0.286
C5	0.783	-0.430	0.232
C6	-3.082	-0.426	-0.257
C7	2.007	0.272	-0.344
C8	3.311	-0.415	0.039
H9	-0.733	1.650	1.321
H10	0.027	2.228	-0.166
H11	-1.712	1.985	-0.112
H12	-1.718	-0.733	1.383
H13	-1.463	-1.805	0.021
H14	0.829	-1.491	-0.043
H15	0.832	-0.401	1.329
H16	-3.827	-1.151	0.079
H17	-3.419	0.560	0.070
H18	-3.086	-0.431	-1.351
H19	2.037	1.312	-0.006
H20	1.919	0.308	-1.436
H21	4.177	0.102	-0.380
H22	3.436	-0.444	1.125
H23	3.334	-1.447	-0.321

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	1.5261	1.5316	1.5308	2.5750	2.5828	3.9262	2.1679	2.1804	2.1809	2.1512	2.1457	2.1475	2.1532	3.5138	2.8975	2.8179	2.8684	2.7761	4.7483	4.2626	4.2104
H2	1.0997		2.1383	2.1379	2.1391	2.7595	2.7787	4.1636	3.0578	2.4892	2.4958	3.0437	2.4922	2.4885	3.0469	3.7422	3.1824	2.5533	3.1731	2.5206	4.8586	4.7415	4.3371
C3	1.5261	2.1383		2.5305	2.5311	3.1077	3.1107	4.5344	1.0954	1.0917	1.0917	2.7569	3.4623	3.4654	2.7674	4.1102	2.8548	3.4577	2.8163	3.3981	5.1860	4.7413	5.1177
C4	1.5316	2.1379	2.5305		2.5083	1.5229	3.9034	5.0313	2.8033	3.4885	2.7821	1.0973	1.0958	2.6517	2.7647	2.1693	2.1826	2.1705	4.2884	4.1516	5.9800	5.2161	5.1170
C5	1.5308	2.1391	2.5311	2.5083		3.8964	1.5245	2.5355	2.7947	2.7915	3.4893	2.7699	2.6423	1.0971	1.0985	4.6685	4.3209	4.1807	2.1596	2.1495	3.4895	2.7994	2.8011
C6	2.5750	2.7595	3.1077	1.5229	3.8964		5.1380	6.4004	3.5097	4.0888	2.7768	2.1551	2.1448	4.0589	4.2239	1.0924	1.0921	1.0939	5.4118	5.1907	7.2795	6.6636	6.4971
C7	2.5828	2.7787	3.1107	3.9034	1.5245	5.1380		1.5228	3.4901	2.7886	4.1012	4.2277	4.0611	2.1421	2.1529	6.0200	5.4503	5.2393	1.0942	1.0964	2.1765	2.1710	2.1715
C8	3.9262	4.1636	4.5344	5.0313	2.5355	6.4004	1.5228		4.7184	4.2200	5.5689	5.2156	4.9728	2.7072	2.7947	7.1759	6.8011	6.5465	2.1470	2.1536	1.0923	1.0936	1.0935
H9	2.1679	3.0578	1.0954	2.8033	2.7947	3.5097	3.4901	4.7184		1.7666	1.7667	2.5798	3.7629	3.7637	2.5804	4.3543	3.1575	4.1240	3.0897	4.0544	5.4219	4.6698	5.3691
H10	2.1804	2.4892	1.0917	3.4885	2.7915	4.0888	2.7886	4.2200	1.7666		1.7568	3.7697	4.3032	3.8058	3.1295	5.1312	3.8362	4.2624	2.2138	2.9798	4.6671	4.5192	4.9457
H11	2.1809	2.4958	1.0917	2.7821	3.4893	2.7768	4.1012	5.5689	1.7667	1.7568		3.1018	3.8002	4.3058	3.7739	3.7873	2.2314	3.0436	3.8098	4.2132	6.1882	5.8250	6.1057
H12	2.1512	3.0437	2.7569	1.0973	2.7699	2.1551	4.2277	5.2156	2.5798	3.7697	3.1018		1.7513	3.0156	2.5726	2.5141	2.5082	3.0718	4.4959	4.7184	6.2098	5.1692	5.3792
H13	2.1457	2.4922	3.4623	1.0958	2.6423	2.1448	4.0611	4.9728	3.7629	4.3032	3.8002	1.7513		2.3141	2.9919	2.4528	3.0696	2.5303	4.6870	4.2461	5.9676	5.2037	4.8226
H14	2.1475	2.4885	3.4654	2.6517	1.0971	4.0589	2.1421	2.7072	3.7637	3.8058	4.3058	3.0156	2.3141		1.7526	4.6692	4.7187	4.2610	3.0528	2.5232	3.7236	3.0435	2.5210
H15	2.1532	3.0469	2.7674	2.7647	1.0985	4.2239	2.1529	2.7947	2.5804	3.1295	3.7739	2.5726	2.9919	1.7526		4.8819	4.5375	4.7475	2.4841	3.0552	3.7900	2.6124	3.1742
H16	3.5138	3.7422	4.1102	2.1693	4.6685	1.0924	6.0200	7.1759	4.3543	5.1312	3.7873	2.5141	2.4528	4.6692	4.8819		1.7591	1.7639	6.3605	6.1188	8.1143	7.3721	7.1777
H17	2.8975	3.1824	2.8548	2.1826	4.3209	1.0921	5.4503	6.8011	3.1575	3.8362	2.2314	2.5082	3.0696	4.7187	4.5375	1.7591		1.7645	5.5084	5.5528	7.6236	7.0089	7.0561
H18	2.8179	2.5533	3.4577	2.1705	4.1807	1.0939	5.2393	6.5465	4.1240	4.2624	3.0436	3.0718	2.5303	4.2610	4.7475	1.7639	1.7645		5.5760	5.0601	7.3470	6.9766	6.5807
H19	2.8684	3.1731	2.8163	4.2884	2.1596	5.4118	1.0942	2.1470	3.0897	2.2138	3.8098	4.4959	4.6870	3.0528	2.4841	6.3605	5.5084	5.5760		1.7517	2.4868	2.5145	3.0653
H20	2.7761	2.5206	3.3981	4.1516	2.1495	5.1907	1.0964	2.1536	4.0544	2.9798	4.2132	4.7184	4.2461	2.5232	3.0552	6.1188	5.5528	5.0601	1.7517		2.5011	3.0706	2.5150
H21	4.7483	4.8586	5.1860	5.9800	3.4895	7.2795	2.1765	1.0923	5.4219	4.6671	6.1882	6.2098	5.9676	3.7236	3.7900	8.1143	7.6236	7.3470	2.4868	2.5011		1.7645	1.7652
H22	4.2626	4.7415	4.7413	5.2161	2.7994	6.6636	2.1710	1.0936	4.6698	4.5192	5.8250	5.1692	5.2037	3.0435	2.6124	7.3721	7.0089	6.9766	2.5145	3.0706	1.7645		1.7632
H23	4.2104	4.3371	5.1177	5.1170	2.8011	6.4971	2.1715	1.0935	5.3691	4.9457	6.1057	5.3792	4.8226	2.5210	3.1742	7.1777	7.0561	6.5807	3.0653	2.5150	1.7652	1.7632

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	110.504	C1	C3	H10	111.724
C1	C3	H11	111.763	C1	C4	C6	114.919
C1	C4	H12	108.702	C1	C4	H13	108.363
C1	C5	C7	115.423	C1	C5	H14	108.480
C1	C5	H15	108.844	H2	C1	C3	107.945
H2	C1	C4	107.548	H2	C1	C5	107.687
C3	C1	C4	111.700	C3	C1	C5	111.785
C4	C1	C5	109.980	C4	C6	H16	111.017
C4	C6	H17	112.106	C4	C6	H18	111.023
C5	C7	C8	112.619	C5	C7	H19	110.031
C5	C7	H20	109.103	C6	C4	H12	109.605
C6	C4	H13	108.884	C7	C5	H14	108.491
C7	C5	H15	109.256	C7	C8	H21	111.610
C7	C8	H22	111.092	C7	C8	H23	111.130
C8	C7	H19	109.156	C8	C7	H20	109.539
H9	C3	H10	107.746	H9	C3	H11	107.762
H10	C3	H11	107.144	H12	C4	H13	105.989
H14	C5	H15	105.928	H16	C6	H17	107.269
H16	C6	H18	107.570	H17	C6	H18	107.643
H19	C7	H20	106.188	H21	C8	H22	107.648
H21	C8	H23	107.714	H22	C8	H23	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.286
2	H	0.140
3	C	-0.568
4	C	-0.167
5	C	-0.577
6	C	-0.627
7	C	-0.072
8	C	-0.702
9	H	0.158
10	H	0.151
11	H	0.151
12	H	0.152
13	H	0.146
14	H	0.143
15	H	0.153
16	H	0.157
17	H	0.153
18	H	0.156
19	H	0.149
20	H	0.152
21	H	0.156
22	H	0.156
23	H	0.155

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

	x	y	z	Total
	0.004	-0.014	-0.079	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.452	0.413	-0.230
y	0.413	-48.887	0.306
z	-0.230	0.306	-48.366

Traceless
	x	y	z
x	-0.825	0.413	-0.230
y	0.413	0.022	0.306
z	-0.230	0.306	0.803

Polar
3z²-r²	1.606
x²-y²	-0.564
xy	0.413
xz	-0.230
yz	0.306

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

	x	y	z
x	14.514	-0.031	0.063
y	-0.031	11.800	-0.139
z	0.063	-0.139	10.976

<r²> (average value of r²) Å²

<r²>	359.456
(<r²>)^1/2	18.959

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

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