CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-274.286837
Energy at 298.15K	-274.304572
Nuclear repulsion energy	322.417579

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	2955	43.74
2	A	3263	2946	97.34
3	A	3255	2939	65.94
4	A	3252	2937	77.48
5	A	3250	2934	62.78
6	A	3246	2931	48.44
7	A	3221	2909	30.55
8	A	3205	2894	29.47
9	A	3189	2879	5.86
10	A	3187	2877	14.83
11	A	3183	2874	34.98
12	A	3181	2872	38.53
13	A	3176	2867	78.80
14	A	3168	2861	37.04
15	A	3156	2849	6.74
16	A	3144	2839	7.59
17	A	1675	1512	9.49
18	A	1669	1507	9.60
19	A	1665	1503	3.77
20	A	1658	1497	4.96
21	A	1657	1497	4.04
22	A	1656	1495	8.75
23	A	1654	1493	0.99
24	A	1652	1492	0.15
25	A	1642	1482	0.27
26	A	1581	1428	7.53
27	A	1579	1426	3.02
28	A	1574	1421	7.20
29	A	1544	1394	0.78
30	A	1530	1382	0.53
31	A	1518	1371	2.01
32	A	1493	1348	0.42
33	A	1463	1321	0.80
34	A	1447	1306	0.16
35	A	1430	1291	0.33
36	A	1397	1262	1.17
37	A	1333	1203	0.05
38	A	1299	1173	5.97
39	A	1280	1156	0.15
40	A	1197	1080	4.41
41	A	1157	1045	0.74
42	A	1141	1030	1.50
43	A	1113	1005	0.62
44	A	1090	984	0.73
45	A	1077	972	4.49
46	A	1020	921	2.39
47	A	967	873	0.57
48	A	951	858	1.28
49	A	897	810	1.05
50	A	847	765	2.07
51	A	819	740	2.29
52	A	553	499	0.20
53	A	474	428	0.19
54	A	407	367	0.14
55	A	347	313	0.05
56	A	326	295	0.01
57	A	273	247	0.00
58	A	252	227	0.00
59	A	219	197	0.03
60	A	166	150	0.03
61	A	110	99	0.01
62	A	80	73	0.00
63	A	61	55	0.01

Unscaled Zero Point Vibrational Energy (zpe) 51143.2 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 46177.2 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/6-31G

A	B	C
0.19254	0.03630	0.03269

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.139	-0.212
H2	-0.586	0.109	-1.301
C3	-0.773	1.597	0.228
C4	-1.708	-0.771	0.295
C5	0.790	-0.416	0.253
C6	-3.095	-0.446	-0.270
C7	2.020	0.264	-0.362
C8	3.329	-0.423	0.039
H9	-0.763	1.674	1.312
H10	0.007	2.242	-0.158
H11	-1.718	1.992	-0.125
H12	-1.739	-0.726	1.382
H13	-1.464	-1.799	0.039
H14	0.830	-1.476	0.010
H15	0.848	-0.350	1.339
H16	-3.820	-1.186	0.049
H17	-3.453	0.522	0.060
H18	-3.081	-0.444	-1.356
H19	2.062	1.306	-0.062
H20	1.927	0.259	-1.446
H21	4.186	0.076	-0.401
H22	3.460	-0.414	1.117
H23	3.344	-1.458	-0.287

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		1.0901	1.5360	1.5422	1.5417	2.5913	2.5981	3.9484	2.1707	2.1816	2.1810	2.1568	2.1486	2.1493	2.1581	3.5191	2.9200	2.8198	2.8837	2.7890	4.7610	4.2795	4.2285
H2	1.0901		2.1420	2.1404	2.1414	2.7684	2.7743	4.1724	3.0509	2.4920	2.4924	3.0373	2.4915	2.4969	3.0393	3.7364	3.2005	2.5565	3.1593	2.5219	4.8561	4.7419	4.3503
C3	1.5360	2.1420		2.5469	2.5490	3.1322	3.1504	4.5765	1.0866	1.0830	1.0831	2.7678	3.4706	3.4727	2.7668	4.1310	2.8925	3.4643	2.8647	3.4474	5.2251	4.7696	5.1522
C4	1.5422	2.1404	2.5469		2.5234	1.5323	3.9243	5.0558	2.8112	3.4965	2.7952	1.0882	1.0869	2.6493	2.7929	2.1670	2.1845	2.1722	4.3190	4.1600	5.9950	5.2445	5.1313
C5	1.5417	2.1414	2.5490	2.5234		3.9198	1.5343	2.5483	2.8108	2.8020	3.4976	2.7867	2.6527	1.0879	1.0891	4.6788	4.3498	4.1926	2.1640	2.1530	3.4932	2.8055	2.8104
C6	2.5913	2.7684	3.1322	1.5323	3.9198		5.1643	6.4314	3.5255	4.1055	2.8038	2.1552	2.1416	4.0671	4.2595	1.0847	1.0833	1.0856	5.4500	5.2056	7.3003	6.6992	6.5174
C7	2.5981	2.7743	3.1504	3.9243	1.5343	5.1643		1.5321	3.5404	2.8300	4.1246	4.2603	4.0685	2.1405	2.1549	6.0317	5.4952	5.2451	1.0850	1.0875	2.1746	2.1724	2.1732
C8	3.9484	4.1724	4.5765	5.0558	2.5483	6.4314	1.5321		4.7711	4.2641	5.5974	5.2519	4.9867	2.7124	2.8018	7.1904	6.8478	6.5607	2.1457	2.1527	1.0846	1.0854	1.0852
H9	2.1707	3.0509	1.0866	2.8112	2.8108	3.5255	3.5404	4.7711		1.7539	1.7540	2.5912	3.7640	3.7619	2.5873	4.3726	3.1825	4.1198	3.1630	4.1043	5.4757	4.7147	5.4064
H10	2.1816	2.4920	1.0830	3.4965	2.8020	4.1055	2.8300	4.2641	1.7539		1.7425	3.7720	4.3049	3.8119	3.1098	5.1422	3.8699	4.2644	2.2609	3.0469	4.7140	4.5393	4.9844
H11	2.1810	2.4924	1.0831	2.7952	3.4976	2.8038	4.1246	5.5974	1.7540	1.7425		3.1079	3.8033	4.3054	3.7702	3.8150	2.2821	3.0511	3.8421	4.2470	6.2131	5.8426	6.1276
H12	2.1568	3.0373	2.7678	1.0882	2.7867	2.1552	4.2603	5.2519	2.5912	3.7720	3.1079		1.7404	3.0074	2.6147	2.5143	2.4984	3.0620	4.5453	4.7335	6.2392	5.2145	5.3996
H13	2.1486	2.4915	3.4706	1.0869	2.6527	2.1416	4.0685	4.9867	3.7640	4.3049	3.8033	1.7404		2.3165	3.0218	2.4351	3.0567	2.5298	4.6990	4.2354	5.9688	5.2264	4.8307
H14	2.1493	2.4969	3.4727	2.6493	1.0879	4.0671	2.1405	2.7124	3.7619	3.8119	4.3054	3.0074	2.3165		1.7416	4.6595	4.7261	4.2694	3.0432	2.5161	3.7201	3.0441	2.5314
H15	2.1581	3.0393	2.7668	2.7929	1.0891	4.2595	2.1549	2.8018	2.5873	3.1098	3.7702	2.6147	3.0218	1.7416		4.9152	4.5713	4.7656	2.4856	3.0478	3.7882	2.6215	3.1777
H16	3.5191	3.7364	4.1310	2.1670	4.6788	1.0847	6.0317	7.1904	4.3726	5.1422	3.8150	2.5143	2.4351	4.6595	4.9152		1.7470	1.7519	6.3895	6.1121	8.1177	7.3982	7.1773
H17	2.9200	3.2005	2.8925	2.1845	4.3498	1.0833	5.4952	6.8478	3.1825	3.8699	2.2821	2.4984	3.0567	4.7261	4.5713	1.7470		1.7534	5.5719	5.5932	7.6658	7.0551	7.0876
H18	2.8198	2.5565	3.4643	2.1722	4.1926	1.0856	5.2451	6.5607	4.1198	4.2644	3.0511	3.0620	2.5298	4.2694	4.7656	1.7519	1.7534		5.5848	5.0586	7.3481	6.9926	6.5918
H19	2.8837	3.1593	2.8647	4.3190	2.1640	5.4500	1.0850	2.1457	3.1630	2.2609	3.8421	4.5453	4.6990	3.0432	2.4856	6.3895	5.5719	5.5848		1.7407	2.4777	2.5100	3.0545
H20	2.7890	2.5219	3.4474	4.1600	2.1530	5.2056	1.0875	2.1527	4.1043	3.0469	4.2470	4.7335	4.2354	2.5161	3.0478	6.1121	5.5932	5.0586	1.7407		2.4950	3.0603	2.5087
H21	4.7610	4.8561	5.2251	5.9950	3.4932	7.3003	2.1746	1.0846	5.4757	4.7140	6.2131	6.2392	5.9688	3.7201	3.7882	8.1177	7.6658	7.3481	2.4777	2.4950		1.7528	1.7531
H22	4.2795	4.7419	4.7696	5.2445	2.8055	6.6992	2.1724	1.0854	4.7147	4.5393	5.8426	5.2145	5.2264	3.0441	2.6215	7.3982	7.0551	6.9926	2.5100	3.0603	1.7528		1.7530
H23	4.2285	4.3503	5.1522	5.1313	2.8104	6.5174	2.1732	1.0852	5.4064	4.9844	6.1276	5.3996	4.8307	2.5314	3.1777	7.1773	7.0876	6.5918	3.0545	2.5087	1.7531	1.7530

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	110.554	C1	C3	H10	111.644
C1	C3	H11	111.587	C1	C4	C6	114.878
C1	C4	H12	108.941	C1	C4	H13	108.379
C1	C5	C7	115.266	C1	C5	H14	108.407
C1	C5	H15	109.021	H2	C1	C3	108.099
H2	C1	C4	107.562	H2	C1	C5	107.674
C3	C1	C4	111.667	C3	C1	C5	111.829
C4	C1	C5	109.820	C4	C6	H16	110.627
C4	C6	H17	112.128	C4	C6	H18	110.990
C5	C7	C8	112.409	C5	C7	H19	110.239
C5	C7	H20	109.219	C6	C4	H12	109.494
C6	C4	H13	108.507	C7	C5	H14	108.225
C7	C5	H15	109.278	C7	C8	H21	111.263
C7	C8	H22	111.036	C7	C8	H23	111.109
C8	C7	H19	108.947	C8	C7	H20	109.351
H9	C3	H10	107.875	H9	C3	H11	107.881
H10	C3	H11	107.116	H12	C4	H13	106.293
H14	C5	H15	106.265	H16	C6	H17	107.378
H16	C6	H18	107.650	H17	C6	H18	107.879
H19	C7	H20	106.499	H21	C8	H22	107.753
H21	C8	H23	107.792	H22	C8	H23	107.723

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.170
2	H	0.148
3	C	-0.448
4	C	-0.287
5	C	-0.277
6	C	-0.456
7	C	-0.304
8	C	-0.450
9	H	0.144
10	H	0.155
11	H	0.155
12	H	0.146
13	H	0.150
14	H	0.148
15	H	0.144
16	H	0.152
17	H	0.152
18	H	0.148
19	H	0.154
20	H	0.148
21	H	0.151
22	H	0.149
23	H	0.148

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

	x	y	z	Total
	-0.000	-0.007	-0.051	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.849	0.283	-0.174
y	0.283	-49.220	0.204
z	-0.174	0.204	-48.879

Traceless
	x	y	z
x	-0.799	0.283	-0.174
y	0.283	0.144	0.204
z	-0.174	0.204	0.655

Polar
3z²-r²	1.310
x²-y²	-0.629
xy	0.283
xz	-0.174
yz	0.204

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

	x	y	z
x	12.216	0.067	-0.014
y	0.067	10.123	0.019
z	-0.014	0.019	9.678

<r²> (average value of r²) Å²

<r²>	362.979
(<r²>)^1/2	19.052

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

using model chemistry: HF/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: HF/6-31G

States and conformations

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