CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-47.732189
Energy at 298.15K	-47.749761
Nuclear repulsion energy	184.835775

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	2959	63.38
2	A	3288	2953	221.86
3	A	3279	2944	120.28
4	A	3277	2943	137.65
5	A	3271	2937	59.34
6	A	3269	2936	74.53
7	A	3256	2924	18.37
8	A	3243	2912	31.21
9	A	3228	2899	4.24
10	A	3217	2889	3.22
11	A	3215	2887	53.07
12	A	3210	2882	54.04
13	A	3207	2880	167.62
14	A	3202	2876	18.07
15	A	3195	2869	9.15
16	A	3193	2867	8.56
17	A	1645	1477	5.04
18	A	1637	1470	5.17
19	A	1636	1469	2.96
20	A	1628	1462	1.63
21	A	1626	1460	4.01
22	A	1624	1458	7.00
23	A	1622	1457	0.84
24	A	1618	1453	0.16
25	A	1610	1446	0.24
26	A	1559	1400	1.07
27	A	1557	1398	3.57
28	A	1552	1394	1.16
29	A	1541	1384	0.43
30	A	1514	1360	1.26
31	A	1499	1346	1.21
32	A	1454	1305	0.12
33	A	1439	1292	1.29
34	A	1411	1267	1.92
35	A	1396	1254	1.41
36	A	1360	1221	3.67
37	A	1292	1160	0.16
38	A	1269	1140	5.10
39	A	1260	1132	0.14
40	A	1168	1049	0.63
41	A	1138	1022	0.15
42	A	1117	1003	0.09
43	A	1105	993	0.33
44	A	1071	962	2.03
45	A	1042	935	1.96
46	A	1004	902	0.94
47	A	943	847	0.85
48	A	924	830	0.45
49	A	875	785	0.11
50	A	819	735	1.92
51	A	778	699	1.15
52	A	530	476	0.05
53	A	457	410	0.02
54	A	396	355	0.08
55	A	339	304	0.02
56	A	319	286	0.00
57	A	278	249	0.01
58	A	257	231	0.00
59	A	222	199	0.01
60	A	161	145	0.00
61	A	113	101	0.01
62	A	80	72	0.00
63	A	62	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 50893.7 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 45702.6 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 HF/CEP-31G*

A	B	C
0.19075	0.03601	0.03243

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.141	-0.220
H2	-0.591	0.116	-1.314
C3	-0.777	1.603	0.232
C4	-1.709	-0.775	0.293
C5	0.792	-0.414	0.248
C6	-3.109	-0.448	-0.264
C7	2.030	0.267	-0.372
C8	3.340	-0.426	0.049
H9	-0.772	1.674	1.323
H10	0.009	2.255	-0.149
H11	-1.727	2.005	-0.123
H12	-1.736	-0.738	1.386
H13	-1.469	-1.807	0.026
H14	0.835	-1.479	0.002
H15	0.853	-0.348	1.339
H16	-3.834	-1.199	0.058
H17	-3.472	0.523	0.075
H18	-3.103	-0.440	-1.358
H19	2.076	1.316	-0.076
H20	1.945	0.251	-1.462
H21	4.208	0.066	-0.395
H22	3.463	-0.405	1.135
H23	3.351	-1.472	-0.267

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		1.0946	1.5434	1.5467	1.5465	2.6037	2.6110	3.9638	2.1840	2.1941	2.1939	2.1689	2.1581	2.1579	2.1687	3.5357	2.9382	2.8340	2.9015	2.8105	4.7854	4.2926	4.2433
H2	1.0946		2.1528	2.1509	2.1525	2.7856	2.7895	4.1962	3.0683	2.5089	2.5051	3.0546	2.5026	2.5118	3.0557	3.7582	3.2238	2.5730	3.1756	2.5444	4.8867	4.7649	4.3770
C3	1.5434	2.1528		2.5545	2.5554	3.1447	3.1671	4.5940	1.0938	1.0903	1.0904	2.7806	3.4853	3.4854	2.7730	4.1495	2.9067	3.4795	2.8837	3.4795	5.2543	4.7780	5.1717
C4	1.5467	2.1509	2.5545		2.5281	1.5421	3.9383	5.0677	2.8172	3.5113	2.8108	1.0938	1.0930	2.6557	2.8002	2.1789	2.1998	2.1865	4.3398	4.1821	6.0165	5.2534	5.1386
C5	1.5465	2.1525	2.5554	2.5281		3.9354	1.5422	2.5558	2.8214	2.8096	3.5118	2.7921	2.6655	1.0940	1.0946	4.6961	4.3693	4.2135	2.1779	2.1666	3.5087	2.8141	2.8162
C6	2.6037	2.7856	3.1447	1.5421	3.9354		5.1899	6.4574	3.5338	4.1283	2.8190	2.1666	2.1501	4.0854	4.2757	1.0920	1.0908	1.0931	5.4799	5.2413	7.3367	6.7198	6.5409
C7	2.6110	2.7895	3.1671	3.9383	1.5422	5.1899		1.5408	3.5640	2.8441	4.1468	4.2762	4.0868	2.1485	2.1654	6.0594	5.5259	5.2746	1.0912	1.0935	2.1874	2.1851	2.1863
C8	3.9638	4.1962	4.5940	5.0677	2.5558	6.4574	1.5408		4.7898	4.2811	5.6227	5.2592	5.0038	2.7182	2.8029	7.2156	6.8780	6.5953	2.1565	2.1652	1.0920	1.0929	1.0929
H9	2.1840	3.0683	1.0938	2.8172	2.8214	3.5338	3.5640	4.7898		1.7647	1.7647	2.5986	3.7797	3.7769	2.5939	4.3849	3.1894	4.1340	3.1924	4.1426	5.5076	4.7214	5.4241
H10	2.1941	2.5089	1.0903	3.5113	2.8096	4.1283	2.8441	4.2811	1.7647		1.7538	3.7898	4.3263	3.8274	3.1150	5.1707	3.8941	4.2904	2.2712	3.0803	4.7419	4.5451	5.0078
H11	2.1939	2.5051	1.0904	2.8108	3.5118	2.8190	4.1468	5.6227	1.7647	1.7538		3.1308	3.8235	4.3259	3.7854	3.8384	2.2975	3.0649	3.8644	4.2836	6.2493	5.8588	6.1557
H12	2.1689	3.0546	2.7806	1.0938	2.7921	2.1666	4.2762	5.2592	2.5986	3.7898	3.1308		1.7505	3.0123	2.6191	2.5247	2.5143	3.0799	4.5703	4.7586	6.2575	5.2161	5.3991
H13	2.1581	2.5026	3.4853	1.0930	2.6655	2.1501	4.0868	5.0038	3.7797	4.3263	3.8235	1.7505		2.3271	3.0404	2.4421	3.0732	2.5406	4.7252	4.2553	5.9930	5.2458	4.8403
H14	2.1579	2.5118	3.4854	2.6557	1.0940	4.0854	2.1485	2.7182	3.7769	3.8274	4.3259	3.0123	2.3271		1.7506	4.6773	4.7498	4.2938	3.0590	2.5241	3.7317	3.0565	2.5304
H15	2.1687	3.0557	2.7730	2.8002	1.0946	4.2757	2.1654	2.8029	2.5939	3.1150	3.7854	2.6191	3.0404	1.7506		4.9324	4.5892	4.7886	2.5030	3.0652	3.7992	2.6185	3.1749
H16	3.5357	3.7582	4.1495	2.1789	4.6961	1.0920	6.0594	7.2156	4.3849	5.1707	3.8384	2.5247	2.4421	4.6773	4.9324		1.7596	1.7648	6.4234	6.1490	8.1533	7.4183	7.1972
H17	2.9382	3.2238	2.9067	2.1998	4.3693	1.0908	5.5259	6.8780	3.1894	3.8941	2.2975	2.5143	3.0732	4.7498	4.5892	1.7596		1.7652	5.6056	5.6373	7.7078	7.0765	7.1167
H18	2.8340	2.5730	3.4795	2.1865	4.2135	1.0931	5.2746	6.5953	4.1340	4.2904	3.0649	3.0799	2.5406	4.2938	4.7886	1.7648	1.7652		5.6164	5.0966	7.3917	7.0234	6.6265
H19	2.9015	3.1756	2.8837	4.3398	2.1779	5.4799	1.0912	2.1565	3.1924	2.2712	3.8644	4.5703	4.7252	3.0590	2.5030	6.4234	5.6056	5.6164		1.7526	2.4923	2.5208	3.0722
H20	2.8105	2.5444	3.4795	4.1821	2.1666	5.2413	1.0935	2.1652	4.1426	3.0803	4.2836	4.7586	4.2553	2.5241	3.0652	6.1490	5.6373	5.0966	1.7526		2.5086	3.0785	2.5250
H21	4.7854	4.8867	5.2543	6.0165	3.5087	7.3367	2.1874	1.0920	5.5076	4.7419	6.2493	6.2575	5.9930	3.7317	3.7992	8.1533	7.7078	7.3917	2.4923	2.5086		1.7657	1.7661
H22	4.2926	4.7649	4.7780	5.2534	2.8141	6.7198	2.1851	1.0929	4.7214	4.5451	5.8588	5.2161	5.2458	3.0565	2.6185	7.4183	7.0765	7.0234	2.5208	3.0785	1.7657		1.7648
H23	4.2433	4.3770	5.1717	5.1386	2.8162	6.5409	2.1863	1.0929	5.4241	5.0078	6.1557	5.3991	4.8403	2.5304	3.1749	7.1972	7.1167	6.6265	3.0722	2.5250	1.7661	1.7648

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	110.661	C1	C3	H10	111.678
C1	C3	H11	111.654	C1	C4	C6	114.904
C1	C4	H12	109.245	C1	C4	H13	108.455
C1	C5	C7	115.411	C1	C5	H14	108.400
C1	C5	H15	109.197	H2	C1	C3	108.187
H2	C1	C4	107.818	H2	C1	C5	107.951
C3	C1	C4	111.517	C3	C1	C5	111.587
C4	C1	C5	109.630	C4	C6	H16	110.453
C4	C6	H17	112.200	C4	C6	H18	110.988
C5	C7	C8	111.990	C5	C7	H19	110.413
C5	C7	H20	109.390	C6	C4	H12	109.383
C6	C4	H13	108.150	C7	C5	H14	107.966
C7	C5	H15	109.234	C7	C8	H21	111.224
C7	C8	H22	110.991	C7	C8	H23	111.086
C8	C7	H19	108.842	C8	C7	H20	109.380
H9	C3	H10	107.798	H9	C3	H11	107.785
H10	C3	H11	107.066	H12	C4	H13	106.355
H14	C5	H15	106.238	H16	C6	H17	107.431
H16	C6	H18	107.730	H17	C6	H18	107.855
H19	C7	H20	106.678	H21	C8	H22	107.833
H21	C8	H23	107.860	H22	C8	H23	107.689

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.031
2	H	0.077
3	C	-0.466
4	C	-0.156
5	C	-0.302
6	C	-0.293
7	C	-0.060
8	C	-0.305
9	H	0.096
10	H	0.128
11	H	0.129
12	H	0.079
13	H	0.089
14	H	0.084
15	H	0.080
16	H	0.133
17	H	0.094
18	H	0.095
19	H	0.073
20	H	0.076
21	H	0.138
22	H	0.092
23	H	0.088

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

	x	y	z	Total
	0.008	-0.050	-0.071	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.037	0.419	-0.288
y	0.419	-48.632	0.384
z	-0.288	0.384	-47.716

Traceless
	x	y	z
x	-1.863	0.419	-0.288
y	0.419	0.245	0.384
z	-0.288	0.384	1.619

Polar
3z²-r²	3.237
x²-y²	-1.406
xy	0.419
xz	-0.288
yz	0.384

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

	x	y	z
x	12.567	-0.040	0.077
y	-0.040	9.984	-0.014
z	0.077	-0.014	9.295

<r²> (average value of r²) Å²

<r²>	298.028
(<r²>)^1/2	17.263

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

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