CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-276.189583
Energy at 298.15K	-276.206571
HF Energy	-276.189583
Nuclear repulsion energy	318.706151

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	3015	36.94
2	A	3032	3007	75.08
3	A	3026	3001	46.63
4	A	3024	2999	31.18
5	A	3022	2998	70.58
6	A	3022	2997	43.82
7	A	2985	2961	46.78
8	A	2969	2945	33.26
9	A	2965	2941	25.45
10	A	2962	2938	24.60
11	A	2961	2937	40.69
12	A	2953	2929	18.35
13	A	2944	2920	41.44
14	A	2937	2914	33.16
15	A	2923	2899	10.41
16	A	2904	2880	11.24
17	A	1509	1497	5.32
18	A	1504	1492	3.72
19	A	1501	1489	2.19
20	A	1493	1481	2.93
21	A	1493	1481	1.00
22	A	1492	1480	6.64
23	A	1487	1475	1.12
24	A	1480	1468	0.07
25	A	1469	1457	0.05
26	A	1407	1395	2.53
27	A	1403	1392	1.82
28	A	1400	1388	1.11
29	A	1372	1361	1.15
30	A	1359	1348	1.05
31	A	1354	1343	3.61
32	A	1321	1310	0.05
33	A	1308	1298	0.81
34	A	1285	1274	1.88
35	A	1269	1259	2.50
36	A	1241	1231	4.95
37	A	1179	1170	0.01
38	A	1152	1143	8.00
39	A	1139	1130	0.13
40	A	1062	1053	2.30
41	A	1031	1023	0.23
42	A	1020	1011	0.55
43	A	1003	995	0.44
44	A	973	965	2.18
45	A	957	949	2.82
46	A	915	907	2.26
47	A	859	852	0.72
48	A	853	846	0.58
49	A	802	795	0.49
50	A	760	753	2.69
51	A	733	727	1.87
52	A	491	487	0.19
53	A	427	424	0.18
54	A	365	362	0.17
55	A	312	309	0.04
56	A	289	287	0.00
57	A	258	256	0.00
58	A	241	239	0.01
59	A	214	212	0.04
60	A	150	149	0.02
61	A	108	107	0.01
62	A	77	76	0.00
63	A	65	65	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46623.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 46245.4 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 BLYP/6-31G*

A	B	C
0.18790	0.03553	0.03201

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.582	0.166	-0.173
H2	-0.588	0.096	-1.283
C3	-0.802	1.652	0.207
C4	-1.740	-0.739	0.349
C5	0.806	-0.356	0.317
C6	-3.116	-0.527	-0.320
C7	2.045	0.172	-0.447
C8	3.381	-0.419	0.049
H9	-0.821	1.774	1.306
H10	-0.003	2.304	-0.185
H11	-1.753	2.047	-0.187
H12	-1.839	-0.590	1.443
H13	-1.446	-1.799	0.213
H14	0.814	-1.463	0.252
H15	0.917	-0.114	1.394
H16	-3.861	-1.260	0.041
H17	-3.531	0.475	-0.118
H18	-3.049	-0.642	-1.417
H19	2.093	1.275	-0.369
H20	1.923	-0.053	-1.525
H21	4.247	-0.014	-0.506
H22	3.545	-0.200	1.120
H23	3.400	-1.519	-0.067

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		1.1122	1.5497	1.5600	1.5612	2.6317	2.6411	4.0118	2.1983	2.2155	2.2164	2.1829	2.1808	2.1868	2.1864	3.5820	2.9664	2.8783	2.9026	2.8544	4.8433	4.3399	4.3248
H2	1.1122		2.1647	2.1654	2.1694	2.7768	2.7639	4.2181	3.0940	2.5345	2.5232	3.0774	2.5624	2.5991	3.0782	3.7822	3.1883	2.5726	3.0683	2.5267	4.8980	4.7899	4.4712
C3	1.5497	2.1647		2.5728	2.5743	3.2225	3.2741	4.6699	1.1059	1.1031	1.1032	2.7625	3.5107	3.5094	2.7349	4.2268	2.9904	3.5981	2.9753	3.6508	5.3636	4.8120	5.2708
C4	1.5600	2.1654	2.5728		2.5750	1.5442	3.9740	5.1400	2.8427	3.5449	2.8372	1.1094	1.1085	2.6564	2.9236	2.2050	2.2138	2.1997	4.3897	4.1713	6.0910	5.3682	5.2160
C5	1.5612	2.1694	2.5743	2.5750		3.9770	1.5484	2.5898	2.8568	2.8251	3.5464	2.8840	2.6763	1.1092	1.1096	4.7613	4.4374	4.2361	2.1883	2.1751	3.5543	2.8587	2.8688
C6	2.6317	2.7768	3.2225	1.5442	3.9770		5.2102	6.5086	3.6346	4.2107	2.9158	2.1783	2.1661	4.0802	4.4019	1.1050	1.1036	1.1054	5.5128	5.2029	7.3833	6.8227	6.5964
C7	2.6411	2.7639	3.2741	3.9740	1.5484	5.2102		1.5427	3.7215	2.9677	4.2440	4.3860	4.0628	2.1633	2.1770	6.0967	5.5944	5.2490	1.1070	1.1087	2.2102	2.2004	2.1997
C8	4.0118	4.2181	4.6699	5.1400	2.5898	6.5086	1.5427		4.9034	4.3498	5.7009	5.4053	5.0225	2.7788	2.8231	7.2904	6.9720	6.5985	2.1692	2.1768	1.1053	1.1054	1.1053
H9	2.1983	3.0940	1.1059	2.8427	2.8568	3.6346	3.7215	4.9034		1.7807	1.7809	2.5780	3.7890	3.7766	2.5675	4.4777	3.3263	4.2679	3.3975	4.3450	5.6707	4.7947	5.5265
H10	2.2155	2.5345	1.1031	3.5449	2.8251	4.2107	2.9677	4.3498	1.7807		1.7695	3.7945	4.3678	3.8796	3.0303	5.2572	3.9751	4.4129	2.3420	3.3258	4.8513	4.5343	5.1192
H11	2.2164	2.5232	1.1032	2.8372	3.5464	2.9158	4.2440	5.7009	1.7809	1.7695		3.1014	3.8791	4.3709	3.7813	3.9279	2.3741	3.2280	3.9275	4.4404	6.3524	5.9016	6.2680
H12	2.1829	3.0774	2.7625	1.1094	2.8840	2.1783	4.3860	5.4053	2.5780	3.7945	3.1014		1.7696	3.0358	2.7974	2.5505	2.5376	3.1064	4.7142	4.8217	6.4158	5.4071	5.5309
H13	2.1808	2.5624	3.5107	1.1085	2.6763	2.1661	4.0628	5.0225	3.7890	4.3678	3.8791	1.7696		2.2845	3.1337	2.4806	3.1037	2.5624	4.7238	4.1730	6.0087	5.3182	4.8621
H14	2.1868	2.5991	3.5094	2.6564	1.1092	4.0802	2.1633	2.7788	3.7766	3.8796	4.3709	3.0358	2.2845		1.7706	4.6837	4.7723	4.2873	3.0861	2.5255	3.8027	3.1316	2.6069
H15	2.1864	3.0782	2.7349	2.9236	1.1096	4.4019	2.1770	2.8231	2.5675	3.0303	3.7813	2.7974	3.1337	1.7706		5.0966	4.7354	4.8897	2.5333	3.0876	3.8342	2.6430	3.2051
H16	3.5820	3.7822	4.2268	2.2050	4.7613	1.1050	6.0967	7.2904	4.4777	5.2572	3.9279	2.5505	2.4806	4.6837	5.0966		1.7733	1.7798	6.4843	6.1122	8.2209	7.5584	7.2666
H17	2.9664	3.1883	2.9904	2.2138	4.4374	1.1036	5.5944	6.9720	3.3263	3.9751	2.3741	2.5376	3.1037	4.7723	4.7354	1.7733		1.7796	5.6868	5.6574	7.8032	7.2154	7.2129
H18	2.8783	2.5726	3.5981	2.1997	4.2361	1.1054	5.2490	6.5985	4.2679	4.4129	3.2280	3.1064	2.5624	4.2873	4.8897	1.7798	1.7796		5.5869	5.0074	7.3789	7.0786	6.6470
H19	2.9026	3.0683	2.9753	4.3897	2.1883	5.5128	1.1070	2.1692	3.3975	2.3420	3.9275	4.7142	4.7238	3.0861	2.5333	6.4843	5.6868	5.5869		1.7695	2.5139	2.5499	3.0992
H20	2.8544	2.5267	3.6508	4.1713	2.1751	5.2029	1.1087	2.1768	4.3450	3.3258	4.4404	4.8217	4.1730	2.5255	3.0876	6.1122	5.6574	5.0074	1.7695		2.5381	3.1064	2.5408
H21	4.8433	4.8980	5.3636	6.0910	3.5543	7.3833	2.2102	1.1053	5.6707	4.8513	6.3524	6.4158	6.0087	3.8027	3.8342	8.2209	7.8032	7.3789	2.5139	2.5381		1.7806	1.7808
H22	4.3399	4.7899	4.8120	5.3682	2.8587	6.8227	2.2004	1.1054	4.7947	4.5343	5.9016	5.4071	5.3182	3.1316	2.6430	7.5584	7.2154	7.0786	2.5499	3.1064	1.7806		1.7798
H23	4.3248	4.4712	5.2708	5.2160	2.8688	6.5964	2.1997	1.1053	5.5265	5.1192	6.2680	5.5309	4.8621	2.6069	3.2051	7.2666	7.2129	6.6470	3.0992	2.5408	1.7808	1.7798

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	110.631	C1	C3	H10	112.166
C1	C3	H11	112.234	C1	C4	C6	115.939
C1	C4	H12	108.538	C1	C4	H13	108.432
C1	C5	C7	116.282	C1	C5	H14	108.770
C1	C5	H15	108.721	H2	C1	C3	107.688
H2	C1	C4	107.070	H2	C1	C5	107.292
C3	C1	C4	111.652	C3	C1	C5	111.687
C4	C1	C5	111.178	C4	C6	H16	111.604
C4	C6	H17	112.391	C4	C6	H18	111.156
C5	C7	C8	113.825	C5	C7	H19	109.886
C5	C7	H20	108.766	C6	C4	H12	109.246
C6	C4	H13	108.367	C7	C5	H14	107.837
C7	C5	H15	108.860	C7	C8	H21	112.116
C7	C8	H22	111.324	C7	C8	H23	111.267
C8	C7	H19	108.790	C8	C7	H20	109.281
H9	C3	H10	107.438	H9	C3	H11	107.447
H10	C3	H11	106.652	H12	C4	H13	105.853
H14	C5	H15	105.880	H16	C6	H17	106.817
H16	C6	H18	107.254	H17	C6	H18	107.334
H19	C7	H20	105.998	H21	C8	H22	107.311
H21	C8	H23	107.332	H22	C8	H23	107.238

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.026
2	H	0.094
3	C	-0.419
4	C	-0.213
5	C	-0.214
6	C	-0.410
7	C	-0.218
8	C	-0.403
9	H	0.123
10	H	0.130
11	H	0.129
12	H	0.110
13	H	0.110
14	H	0.106
15	H	0.106
16	H	0.126
17	H	0.132
18	H	0.126
19	H	0.119
20	H	0.112
21	H	0.125
22	H	0.127
23	H	0.127

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

	x	y	z	Total
	-0.004	0.001	-0.044	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.013	0.270	-0.182
y	0.270	-48.407	0.200
z	-0.182	0.200	-48.041

Traceless
	x	y	z
x	-0.789	0.270	-0.182
y	0.270	0.120	0.200
z	-0.182	0.200	0.669

Polar
3z²-r²	1.339
x²-y²	-0.606
xy	0.270
xz	-0.182
yz	0.200

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

	x	y	z
x	13.754	0.068	-0.004
y	0.068	10.855	-0.014
z	-0.004	-0.014	10.167

<r²> (average value of r²) Å²

<r²>	369.869
(<r²>)^1/2	19.232

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

using model chemistry: BLYP/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 (3-methylhexane)

using model chemistry: BLYP/6-31G*

States and conformations

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