CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-274.494971
Energy at 298.15K	-274.512123
Nuclear repulsion energy	319.921793

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3033	25.01
2	A	3055	3027	72.10
3	A	3051	3023	17.12
4	A	3050	3022	58.33
5	A	3049	3021	41.36
6	A	3047	3019	10.33
7	A	3018	2991	17.41
8	A	3001	2973	17.84
9	A	2986	2959	8.80
10	A	2979	2952	23.70
11	A	2976	2949	16.24
12	A	2975	2948	40.88
13	A	2973	2946	14.40
14	A	2961	2934	30.30
15	A	2948	2921	8.02
16	A	2944	2917	3.81
17	A	1533	1519	11.42
18	A	1525	1511	17.55
19	A	1523	1510	0.69
20	A	1520	1507	7.45
21	A	1517	1503	10.68
22	A	1514	1500	2.30
23	A	1505	1491	0.93
24	A	1498	1484	0.57
25	A	1484	1471	0.24
26	A	1413	1400	13.33
27	A	1410	1397	2.60
28	A	1402	1390	10.81
29	A	1371	1359	0.74
30	A	1351	1339	2.51
31	A	1346	1333	0.46
32	A	1325	1313	0.47
33	A	1323	1311	0.26
34	A	1298	1287	0.36
35	A	1281	1269	0.73
36	A	1255	1244	1.10
37	A	1187	1177	0.20
38	A	1164	1153	6.72
39	A	1150	1140	0.48
40	A	1077	1068	9.01
41	A	1048	1038	1.51
42	A	1033	1024	3.95
43	A	1010	1001	0.83
44	A	985	976	1.32
45	A	977	968	8.01
46	A	927	919	4.41
47	A	872	864	1.39
48	A	868	861	1.54
49	A	816	809	1.08
50	A	769	762	5.82
51	A	739	732	4.45
52	A	498	494	0.77
53	A	428	424	0.38
54	A	372	369	0.28
55	A	319	316	0.09
56	A	292	290	0.00
57	A	262	259	0.00
58	A	244	242	0.01
59	A	218	216	0.06
60	A	151	150	0.05
61	A	110	109	0.01
62	A	79	78	0.00
63	A	64	63	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47065.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 46636.7 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 PBEPBE/3-21G

A	B	C
0.19070	0.03591	0.03249

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.129	-0.221
H2	-0.601	0.099	-1.331
C3	-0.760	1.593	0.243
C4	-1.723	-0.772	0.312
C5	0.793	-0.433	0.250
C6	-3.109	-0.426	-0.278
C7	2.020	0.245	-0.405
C8	3.346	-0.400	0.062
H9	-0.739	1.639	1.348
H10	0.045	2.240	-0.147
H11	-1.724	2.004	-0.105
H12	-1.752	-0.688	1.417
H13	-1.482	-1.826	0.071
H14	0.830	-1.518	0.023
H15	0.860	-0.327	1.353
H16	-3.879	-1.128	0.089
H17	-3.421	0.596	0.000
H18	-3.083	-0.491	-1.382
H19	2.030	1.323	-0.158
H20	1.932	0.160	-1.506
H21	4.217	0.084	-0.414
H22	3.454	-0.309	1.158
H23	3.363	-1.475	-0.195

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		1.1109	1.5470	1.5530	1.5526	2.5946	2.6049	3.9668	2.1837	2.2020	2.2021	2.1755	2.1743	2.1785	2.1782	3.5478	2.8923	2.8317	2.8672	2.8182	4.7964	4.2814	4.2527
H2	1.1109		2.1757	2.1720	2.1739	2.7707	2.7835	4.2147	3.0932	2.5303	2.5287	3.0815	2.5393	2.5483	3.0851	3.7774	3.1582	2.5517	3.1299	2.5397	4.9040	4.7753	4.4136
C3	1.5470	2.1757		2.5542	2.5527	3.1413	3.1571	4.5676	1.1067	1.1039	1.1038	2.7504	3.4986	3.5006	2.7466	4.1418	2.8523	3.5179	2.8320	3.5157	5.2419	4.7131	5.1581
C4	1.5530	2.1720	2.5542		2.5403	1.5458	3.9449	5.0888	2.8021	3.5225	2.8069	1.1085	1.1083	2.6759	2.8204	2.1960	2.2022	2.1901	4.3242	4.1879	6.0452	5.2666	5.1599
C5	1.5526	2.1739	2.5527	2.5403		3.9385	1.5471	2.5594	2.8010	2.8041	3.5213	2.8118	2.6740	1.1094	1.1098	4.7264	4.3456	4.2062	2.1859	2.1755	3.5252	2.8142	2.8086
C6	2.5946	2.7707	3.1413	1.5458	3.9385		5.1750	6.4642	3.5394	4.1321	2.8029	2.1878	2.1753	4.0991	4.2928	1.1046	1.1039	1.1055	5.4306	5.2220	7.3453	6.7201	6.5576
C7	2.6049	2.7835	3.1571	3.9449	1.5471	5.1750		1.5464	3.5541	2.8198	4.1476	4.2919	4.0964	2.1697	2.1826	6.0768	5.4679	5.2475	1.1059	1.1078	2.2025	2.1923	2.1923
C8	3.9668	4.2147	4.5676	5.0888	2.5594	6.4642	1.5464		4.7433	4.2325	5.6132	5.2826	5.0337	2.7531	2.8018	7.2611	6.8402	6.5893	2.1789	2.1843	1.1044	1.1054	1.1053
H9	2.1837	3.0932	1.1067	2.8021	2.8010	3.5394	3.5541	4.7433		1.7925	1.7928	2.5383	3.7666	3.7661	2.5342	4.3700	3.1779	4.1809	3.1685	4.1798	5.4849	4.6274	5.3765
H10	2.2020	2.5303	1.1039	3.5225	2.8041	4.1321	2.8198	4.2325	1.7925		1.7845	3.7747	4.3489	3.8432	3.0833	5.1764	3.8391	4.3315	2.1875	3.1203	4.7040	4.4526	4.9819
H11	2.2021	2.5287	1.1038	2.8069	3.5213	2.8029	4.1476	5.6132	1.7928	1.7845		3.0925	3.8419	4.3523	3.7730	3.8070	2.2084	3.1148	3.8158	4.3278	6.2508	5.8098	6.1635
H12	2.1755	3.0815	2.7504	1.1085	2.8118	2.1878	4.2919	5.2826	2.5383	3.7747	3.0925		1.7833	3.0495	2.6376	2.5456	2.5380	3.1055	4.5640	4.7790	6.2908	5.2264	5.4206
H13	2.1743	2.5393	3.4986	1.1083	2.6740	2.1753	4.0964	5.0337	3.7666	4.3489	3.8419	1.7833		2.3327	3.0616	2.4966	3.1035	2.5413	4.7227	4.2532	6.0298	5.2771	4.8649
H14	2.1785	2.5483	3.5006	2.6759	1.1094	4.0991	2.1697	2.7531	3.7661	3.8432	4.3523	3.0495	2.3327		1.7854	4.7253	4.7478	4.2824	3.0893	2.5238	3.7719	3.1045	2.5428
H15	2.1782	3.0851	2.7466	2.8204	1.1098	4.2928	2.1826	2.8018	2.5342	3.0833	3.7730	2.6376	3.0616	1.7854		4.9694	4.5838	4.8012	2.5248	3.0921	3.8155	2.6015	3.1589
H16	3.5478	3.7774	4.1418	2.1960	4.7264	1.1046	6.0768	7.2611	4.3700	5.1764	3.8070	2.5456	2.4966	4.7253	4.9694		1.7857	1.7901	6.4021	6.1623	8.2013	7.4556	7.2557
H17	2.8923	3.1582	2.8523	2.2022	4.3456	1.1039	5.4679	6.8402	3.1779	3.8391	2.2084	2.5380	3.1035	4.7478	4.5838	1.7857		1.7901	5.5023	5.5785	7.6664	7.0307	7.0961
H18	2.8317	2.5517	3.5179	2.1901	4.2062	1.1055	5.2475	6.5893	4.1809	4.3315	3.1148	3.1055	2.5413	4.2824	4.8012	1.7901	1.7901		5.5616	5.0586	7.3859	7.0155	6.6278
H19	2.8672	3.1299	2.8320	4.3242	2.1859	5.4306	1.1059	2.1789	3.1685	2.1875	3.8158	4.5640	4.7227	3.0893	2.5248	6.4021	5.5023	5.5616		1.7829	2.5260	2.5339	3.0994
H20	2.8182	2.5397	3.5157	4.1879	2.1755	5.2220	1.1078	2.1843	4.1798	3.1203	4.3278	4.7790	4.2532	2.5238	3.0921	6.1623	5.5785	5.0586	1.7829		2.5334	3.1040	2.5380
H21	4.7964	4.9040	5.2419	6.0452	3.5252	7.3453	2.2025	1.1044	5.4849	4.7040	6.2508	6.2908	6.0298	3.7719	3.8155	8.2013	7.6664	7.3859	2.5260	2.5334		1.7908	1.7910
H22	4.2814	4.7753	4.7131	5.2666	2.8142	6.7201	2.1923	1.1054	4.6274	4.4526	5.8098	5.2264	5.2771	3.1045	2.6015	7.4556	7.0307	7.0155	2.5339	3.1040	1.7908		1.7889
H23	4.2527	4.4136	5.1581	5.1599	2.8086	6.5576	2.1923	1.1053	5.3765	4.9819	6.1635	5.4206	4.8649	2.5428	3.1589	7.2557	7.0961	6.6278	3.0994	2.5380	1.7910	1.7889

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	109.642	C1	C3	H10	111.237
C1	C3	H11	111.250	C1	C4	C6	113.708
C1	C4	H12	108.494	C1	C4	H13	108.413
C1	C5	C7	114.359	C1	C5	H14	108.699
C1	C5	H15	108.654	H2	C1	C3	108.782
H2	C1	C4	108.096	H2	C1	C5	108.262
C3	C1	C4	110.963	C3	C1	C5	110.888
C4	C1	C5	109.762	C4	C6	H16	110.802
C4	C6	H17	111.331	C4	C6	H18	110.282
C5	C7	C8	111.659	C5	C7	H19	109.846
C5	C7	H20	108.934	C6	C4	H12	109.924
C6	C4	H13	108.975	C7	C5	H14	108.395
C7	C5	H15	109.365	C7	C8	H21	111.283
C7	C8	H22	110.427	C7	C8	H23	110.424
C8	C7	H19	109.347	C8	C7	H20	109.660
H9	C3	H10	108.362	H9	C3	H11	108.397
H10	C3	H11	107.857	H12	C4	H13	107.111
H14	C5	H15	107.128	H16	C6	H17	107.908
H16	C6	H18	108.179	H17	C6	H18	108.228
H19	C7	H20	107.293	H21	C8	H22	108.271
H21	C8	H23	108.295	H22	C8	H23	108.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	H	0.195
3	C	-0.579
4	C	-0.381
5	C	-0.356
6	C	-0.600
7	C	-0.417
8	C	-0.592
9	H	0.194
10	H	0.203
11	H	0.202
12	H	0.195
13	H	0.198
14	H	0.194
15	H	0.191
16	H	0.200
17	H	0.203
18	H	0.199
19	H	0.204
20	H	0.199
21	H	0.199
22	H	0.200
23	H	0.199

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

	x	y	z	Total
	-0.005	0.000	-0.027	0.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.397	0.193	-0.128
y	0.193	-48.099	0.175
z	-0.128	0.175	-47.891

Traceless
	x	y	z
x	-0.402	0.193	-0.128
y	0.193	0.045	0.175
z	-0.128	0.175	0.357

Polar
3z²-r²	0.714
x²-y²	-0.299
xy	0.193
xz	-0.128
yz	0.175

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

	x	y	z
x	12.974	0.068	-0.008
y	0.068	10.230	0.009
z	-0.008	0.009	9.619

<r²> (average value of r²) Å²

<r²>	365.091
(<r²>)^1/2	19.107

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

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

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