CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-276.426143
Energy at 298.15K	-276.443315
Nuclear repulsion energy	321.073659

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3003	34.51
2	A	3107	2995	69.41
3	A	3100	2989	46.62
4	A	3098	2987	20.42
5	A	3096	2985	80.25
6	A	3096	2985	41.77
7	A	3064	2954	36.03
8	A	3048	2939	29.67
9	A	3033	2925	23.58
10	A	3032	2924	9.75
11	A	3030	2922	38.47
12	A	3029	2920	48.88
13	A	3020	2912	49.55
14	A	3013	2905	39.13
15	A	2998	2891	11.63
16	A	2984	2877	10.05
17	A	1521	1466	9.08
18	A	1514	1460	11.15
19	A	1511	1457	2.66
20	A	1504	1450	5.71
21	A	1504	1450	3.20
22	A	1502	1448	10.17
23	A	1499	1445	1.16
24	A	1494	1441	0.06
25	A	1482	1429	0.27
26	A	1421	1370	9.11
27	A	1419	1368	2.53
28	A	1416	1365	2.61
29	A	1398	1348	0.75
30	A	1384	1334	0.08
31	A	1377	1328	1.96
32	A	1340	1292	0.16
33	A	1327	1280	1.12
34	A	1304	1257	0.95
35	A	1288	1242	0.55
36	A	1259	1214	2.29
37	A	1199	1156	0.02
38	A	1176	1134	5.29
39	A	1167	1125	0.25
40	A	1088	1049	2.04
41	A	1060	1022	0.36
42	A	1043	1006	0.13
43	A	1032	995	0.52
44	A	997	961	3.55
45	A	973	938	2.64
46	A	939	905	2.16
47	A	881	850	0.92
48	A	869	838	0.53
49	A	821	792	0.26
50	A	775	747	2.60
51	A	744	717	1.60
52	A	504	486	0.12
53	A	438	422	0.12
54	A	376	362	0.14
55	A	320	309	0.03
56	A	296	286	0.00
57	A	260	251	0.00
58	A	242	234	0.00
59	A	214	206	0.02
60	A	153	148	0.01
61	A	107	103	0.01
62	A	77	75	0.00
63	A	62	60	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47570.1 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 45867.1 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 B3LYP/6-31+G**

A	B	C
0.19109	0.03605	0.03249

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.141	-0.207
H2	-0.591	0.112	-1.309
C3	-0.772	1.603	0.228
C4	-1.714	-0.768	0.296
C5	0.791	-0.416	0.250
C6	-3.104	-0.449	-0.270
C7	2.025	0.252	-0.373
C8	3.340	-0.418	0.046
H9	-0.762	1.685	1.323
H10	0.017	2.253	-0.161
H11	-1.725	2.006	-0.127
H12	-1.747	-0.721	1.395
H13	-1.464	-1.808	0.045
H14	0.825	-1.490	0.014
H15	0.856	-0.345	1.347
H16	-3.842	-1.182	0.073
H17	-3.460	0.539	0.038
H18	-3.098	-0.474	-1.367
H19	2.062	1.313	-0.096
H20	1.935	0.225	-1.468
H21	4.204	0.073	-0.413
H22	3.474	-0.380	1.134
H23	3.359	-1.474	-0.252

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		1.1023	1.5380	1.5436	1.5432	2.5992	2.6063	3.9607	2.1820	2.1936	2.1933	2.1655	2.1578	2.1596	2.1669	3.5375	2.9246	2.8454	2.8862	2.8086	4.7824	4.2955	4.2510
H2	1.1023		2.1490	2.1482	2.1498	2.7765	2.7825	4.1915	3.0711	2.5044	2.5041	3.0568	2.5066	2.5147	3.0592	3.7622	3.1984	2.5751	3.1549	2.5337	4.8786	4.7683	4.3858
C3	1.5380	2.1490		2.5523	2.5533	3.1458	3.1637	4.5849	1.0982	1.0944	1.0944	2.7775	3.4850	3.4869	2.7740	4.1480	2.8973	3.5024	2.8668	3.4791	5.2451	4.7728	5.1727
C4	1.5436	2.1482	2.5523		2.5306	1.5341	3.9338	5.0721	2.8246	3.5124	2.8060	1.1000	1.0985	2.6550	2.8089	2.1789	2.1965	2.1833	4.3295	4.1735	6.0200	5.2698	5.1513
C5	1.5432	2.1498	2.5533	2.5306		3.9297	1.5357	2.5565	2.8242	2.8094	3.5129	2.8012	2.6583	1.0996	1.1011	4.6993	4.3626	4.2123	2.1735	2.1614	3.5111	2.8249	2.8219
C6	2.5992	2.7765	3.1458	1.5341	3.9297		5.1780	6.4512	3.5463	4.1298	2.8188	2.1649	2.1526	4.0744	4.2786	1.0955	1.0949	1.0969	5.4608	5.2231	7.3281	6.7264	6.5435
C7	2.6063	2.7825	3.1637	3.9338	1.5357	5.1780		1.5337	3.5632	2.8425	4.1477	4.2784	4.0740	2.1506	2.1638	6.0565	5.5084	5.2692	1.0969	1.0993	2.1866	2.1838	2.1844
C8	3.9607	4.1915	4.5849	5.0721	2.5565	6.4512	1.5337		4.7827	4.2680	5.6178	5.2711	5.0008	2.7332	2.8045	7.2219	6.8668	6.5910	2.1563	2.1630	1.0955	1.0966	1.0966
H9	2.1820	3.0711	1.0982	2.8246	2.8242	3.5463	3.5632	4.7827		1.7704	1.7704	2.6011	3.7849	3.7825	2.5956	4.3898	3.2007	4.1656	3.1818	4.1469	5.5020	4.7161	5.4253
H10	2.1936	2.5044	1.0944	3.5124	2.8094	4.1298	2.8425	4.2680	1.7704		1.7607	3.7926	4.3278	3.8329	3.1190	5.1722	3.8821	4.3122	2.2513	3.0822	4.7270	4.5343	5.0062
H11	2.1933	2.5041	1.0944	2.8060	3.5129	2.8188	4.1477	5.6178	1.7704	1.7607		3.1230	3.8263	4.3293	3.7897	3.8318	2.2774	3.0934	3.8503	4.2862	6.2432	5.8580	6.1621
H12	2.1655	3.0568	2.7775	1.1000	2.8012	2.1649	4.2784	5.2711	2.6011	3.7926	3.1230		1.7557	3.0186	2.6307	2.5195	2.5230	3.0842	4.5682	4.7593	6.2704	5.2388	5.4174
H13	2.1578	2.5066	3.4850	1.0985	2.6583	2.1526	4.0740	5.0008	3.7849	4.3278	3.8263	1.7557		2.3117	3.0364	2.4586	3.0811	2.5380	4.7110	4.2399	5.9901	5.2547	4.8439
H14	2.1596	2.5147	3.4869	2.6550	1.0996	4.0744	2.1506	2.7332	3.7825	3.8329	4.3293	3.0186	2.3117		1.7570	4.6775	4.7415	4.2814	3.0653	2.5236	3.7475	3.0823	2.5477
H15	2.1669	3.0592	2.7740	2.8089	1.1011	4.2786	2.1638	2.8045	2.5956	3.1190	3.7897	2.6307	3.0364	1.7570		4.9391	4.5962	4.7974	2.5067	3.0681	3.8056	2.6269	3.1771
H16	3.5375	3.7622	4.1480	2.1789	4.6993	1.0955	6.0565	7.2219	4.3898	5.1722	3.8318	2.5195	2.4586	4.6775	4.9391		1.7640	1.7687	6.4117	6.1423	8.1580	7.4358	7.2139
H17	2.9246	3.1984	2.8973	2.1965	4.3626	1.0949	5.5084	6.8668	3.2007	3.8821	2.2774	2.5230	3.0811	4.7415	4.5962	1.7640		1.7695	5.5776	5.6105	7.6918	7.0803	7.1159
H18	2.8454	2.5751	3.5024	2.1833	4.2123	1.0969	5.2692	6.5910	4.1656	4.3122	3.0934	3.0842	2.5380	4.2814	4.7974	1.7687	1.7695		5.6065	5.0824	7.3846	7.0323	6.6283
H19	2.8862	3.1549	2.8668	4.3295	2.1735	5.4608	1.0969	2.1563	3.1818	2.2513	3.8503	4.5682	4.7110	3.0653	2.5067	6.4117	5.5776	5.6065		1.7563	2.4954	2.5243	3.0775
H20	2.8086	2.5337	3.4791	4.1735	2.1614	5.2231	1.0993	2.1630	4.1469	3.0822	4.2862	4.7593	4.2399	2.5236	3.0681	6.1423	5.6105	5.0824	1.7563		2.5070	3.0829	2.5279
H21	4.7824	4.8786	5.2451	6.0200	3.5111	7.3281	2.1866	1.0955	5.5020	4.7270	6.2432	6.2704	5.9901	3.7475	3.8056	8.1580	7.6918	7.3846	2.4954	2.5070		1.7695	1.7701
H22	4.2955	4.7683	4.7728	5.2698	2.8249	6.7264	2.1838	1.0966	4.7161	4.5343	5.8580	5.2388	5.2547	3.0823	2.6269	7.4358	7.0803	7.0323	2.5243	3.0829	1.7695		1.7687
H23	4.2510	4.3858	5.1727	5.1513	2.8219	6.5435	2.1844	1.0966	5.4253	5.0062	6.1621	5.4174	4.8439	2.5477	3.1771	7.2139	7.1159	6.6283	3.0775	2.5279	1.7701	1.7687

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	110.620	C1	C3	H10	111.769
C1	C3	H11	111.748	C1	C4	C6	115.243
C1	C4	H12	108.841	C1	C4	H13	108.335
C1	C5	C7	115.665	C1	C5	H14	108.435
C1	C5	H15	108.913	H2	C1	C3	107.817
H2	C1	C4	107.387	H2	C1	C5	107.531
C3	C1	C4	111.834	C3	C1	C5	111.918
C4	C1	C5	110.126	C4	C6	H16	110.807
C4	C6	H17	112.256	C4	C6	H18	111.075
C5	C7	C8	112.794	C5	C7	H19	110.184
C5	C7	H20	109.101	C6	C4	H12	109.445
C6	C4	H13	108.578	C7	C5	H14	108.248
C7	C5	H15	109.189	C7	C8	H21	111.443
C7	C8	H22	111.156	C7	C8	H23	111.203
C8	C7	H19	108.977	C8	C7	H20	109.363
H9	C3	H10	107.696	H9	C3	H11	107.694
H10	C3	H11	107.106	H12	C4	H13	105.998
H14	C5	H15	105.953	H16	C6	H17	107.275
H16	C6	H18	107.547	H17	C6	H18	107.665
H19	C7	H20	106.205	H21	C8	H22	107.648
H21	C8	H23	107.699	H22	C8	H23	107.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.528
2	H	0.114
3	C	-0.602
4	C	-0.162
5	C	-0.633
6	C	-0.605
7	C	-0.017
8	C	-0.696
9	H	0.143
10	H	0.138
11	H	0.139
12	H	0.134
13	H	0.130
14	H	0.127
15	H	0.133
16	H	0.143
17	H	0.142
18	H	0.144
19	H	0.134
20	H	0.135
21	H	0.143
22	H	0.145
23	H	0.144

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

	x	y	z	Total
	0.002	-0.011	-0.082	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.201	0.397	-0.252
y	0.397	-49.506	0.328
z	-0.252	0.328	-49.022

Traceless
	x	y	z
x	-0.936	0.397	-0.252
y	0.397	0.105	0.328
z	-0.252	0.328	0.831

Polar
3z²-r²	1.663
x²-y²	-0.694
xy	0.397
xz	-0.252
yz	0.328

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

	x	y	z
x	14.770	-0.023	0.068
y	-0.023	11.991	-0.156
z	0.068	-0.156	11.148

<r²> (average value of r²) Å²

<r²>	365.527
(<r²>)^1/2	19.119

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

using model chemistry: B3LYP/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: B3LYP/6-31+G**

States and conformations

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