CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-276.084526
Energy at 298.15K	-276.102485
Nuclear repulsion energy	321.208234

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3000	34.03
2	A	3116	2992	72.32
3	A	3110	2987	39.60
4	A	3107	2984	22.62
5	A	3106	2983	73.66
6	A	3106	2982	44.29
7	A	3071	2949	40.43
8	A	3055	2934	29.39
9	A	3045	2924	22.33
10	A	3042	2921	24.02
11	A	3041	2920	39.14
12	A	3038	2918	15.28
13	A	3029	2908	41.42
14	A	3021	2901	33.89
15	A	3006	2887	10.09
16	A	2991	2872	9.86
17	A	1546	1485	6.44
18	A	1541	1480	5.40
19	A	1538	1477	2.60
20	A	1530	1469	2.74
21	A	1530	1469	2.41
22	A	1528	1467	7.52
23	A	1524	1464	1.20
24	A	1518	1458	0.04
25	A	1507	1447	0.08
26	A	1445	1388	5.65
27	A	1442	1385	1.70
28	A	1439	1382	1.33
29	A	1418	1362	0.69
30	A	1403	1347	0.51
31	A	1397	1342	2.71
32	A	1358	1304	0.07
33	A	1344	1291	0.75
34	A	1320	1268	1.09
35	A	1304	1253	1.40
36	A	1275	1224	3.75
37	A	1214	1166	0.01
38	A	1188	1141	6.90
39	A	1179	1132	0.18
40	A	1098	1054	2.13
41	A	1069	1027	0.49
42	A	1052	1011	0.24
43	A	1041	1000	0.53
44	A	1005	965	3.04
45	A	983	944	2.67
46	A	946	909	2.12
47	A	889	854	0.87
48	A	877	842	0.60
49	A	827	794	0.32
50	A	781	750	3.04
51	A	749	719	1.84
52	A	505	485	0.21
53	A	438	420	0.17
54	A	376	361	0.16
55	A	322	309	0.04
56	A	299	287	0.00
57	A	263	253	0.00
58	A	245	235	0.01
59	A	216	208	0.03
60	A	153	147	0.02
61	A	108	104	0.01
62	A	77	74	0.00
63	A	64	62	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47939.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 46035.8 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/6-31G*

A	B	C
0.19144	0.03610	0.03253

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.140	-0.209
H2	-0.591	0.113	-1.311
C3	-0.770	1.600	0.229
C4	-1.714	-0.769	0.295
C5	0.791	-0.419	0.248
C6	-3.102	-0.445	-0.269
C7	2.024	0.256	-0.369
C8	3.337	-0.418	0.045
H9	-0.760	1.681	1.324
H10	0.020	2.251	-0.160
H11	-1.724	2.004	-0.125
H12	-1.745	-0.727	1.394
H13	-1.466	-1.809	0.039
H14	0.827	-1.492	0.006
H15	0.854	-0.356	1.346
H16	-3.843	-1.177	0.074
H17	-3.454	0.545	0.042
H18	-3.099	-0.467	-1.366
H19	2.059	1.315	-0.082
H20	1.934	0.238	-1.465
H21	4.202	0.078	-0.410
H22	3.471	-0.390	1.133
H23	3.357	-1.471	-0.262

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		1.1025	1.5372	1.5432	1.5429	2.5968	2.6040	3.9575	2.1824	2.1930	2.1928	2.1664	2.1585	2.1603	2.1680	3.5363	2.9208	2.8436	2.8850	2.8053	4.7797	4.2938	4.2471
H2	1.1025		2.1485	2.1487	2.1500	2.7760	2.7825	4.1887	3.0717	2.5038	2.5038	3.0582	2.5069	2.5135	3.0606	3.7628	3.1969	2.5748	3.1583	2.5322	4.8769	4.7671	4.3804
C3	1.5372	2.1485		2.5512	2.5521	3.1414	3.1575	4.5797	1.0985	1.0950	1.0951	2.7788	3.4849	3.4868	2.7769	4.1443	2.8904	3.4983	2.8606	3.4690	5.2391	4.7713	5.1674
C4	1.5432	2.1487	2.5512		2.5290	1.5331	3.9317	5.0690	2.8244	3.5118	2.8051	1.1003	1.0990	2.6566	2.8054	2.1788	2.1957	2.1831	4.3265	4.1730	6.0177	5.2660	5.1488
C5	1.5429	2.1500	2.5521	2.5290		3.9271	1.5353	2.5545	2.8238	2.8085	3.5124	2.7990	2.6590	1.1001	1.1014	4.6981	4.3581	4.2112	2.1736	2.1620	3.5100	2.8231	2.8199
C6	2.5968	2.7760	3.1414	1.5331	3.9271		5.1746	6.4469	3.5421	4.1265	2.8138	2.1644	2.1524	4.0752	4.2741	1.0961	1.0955	1.0974	5.4562	5.2211	7.3246	6.7216	6.5399
C7	2.6040	2.7825	3.1575	3.9317	1.5353	5.1746		1.5328	3.5564	2.8350	4.1429	4.2748	4.0757	2.1512	2.1640	6.0550	5.5012	5.2683	1.0975	1.0997	2.1862	2.1836	2.1838
C8	3.9575	4.1887	4.5797	5.0690	2.5545	6.4469	1.5328		4.7779	4.2618	5.6135	5.2669	5.0008	2.7308	2.8040	7.2198	6.8594	6.5886	2.1564	2.1628	1.0961	1.0971	1.0971
H9	2.1824	3.0717	1.0985	2.8244	2.8238	3.5421	3.5564	4.7779		1.7708	1.7709	2.6031	3.7864	3.7846	2.5991	4.3860	3.1934	4.1621	3.1718	4.1373	5.4955	4.7147	5.4222
H10	2.1930	2.5038	1.0950	3.5118	2.8085	4.1265	2.8350	4.2618	1.7708		1.7622	3.7941	4.3281	3.8318	3.1235	5.1695	3.8762	4.3089	2.2448	3.0681	4.7192	4.5334	4.9991
H11	2.1928	2.5038	1.0951	2.8051	3.5124	2.8138	4.1429	5.6135	1.7709	1.7622		3.1252	3.8258	4.3296	3.7924	3.8270	2.2697	3.0878	3.8460	4.2771	6.2381	5.8573	6.1571
H12	2.1664	3.0582	2.7788	1.1003	2.7990	2.1644	4.2748	5.2669	2.6031	3.7941	3.1252		1.7558	3.0201	2.6258	2.5186	2.5233	3.0845	4.5626	4.7576	6.2665	5.2335	5.4149
H13	2.1585	2.5069	3.4849	1.0990	2.6590	2.1524	4.0757	5.0008	3.7864	4.3281	3.8258	1.7558		2.3150	3.0340	2.4594	3.0814	2.5379	4.7119	4.2446	5.9915	5.2528	4.8443
H14	2.1603	2.5135	3.4868	2.6566	1.1001	4.0752	2.1512	2.7308	3.7846	3.8318	4.3296	3.0201	2.3150		1.7568	4.6804	4.7409	4.2826	3.0663	2.5266	3.7461	3.0788	2.5444
H15	2.1680	3.0606	2.7769	2.8054	1.1014	4.2741	2.1640	2.8040	2.5991	3.1235	3.7924	2.6258	3.0340	1.7568		4.9347	4.5908	4.7949	2.5065	3.0692	3.8056	2.6261	3.1771
H16	3.5363	3.7628	4.1443	2.1788	4.6981	1.0961	6.0550	7.2198	4.3860	5.1695	3.8270	2.5186	2.4594	4.6804	4.9347		1.7651	1.7695	6.4080	6.1432	8.1567	7.4320	7.2132
H17	2.9208	3.1969	2.8904	2.1957	4.3581	1.0955	5.5012	6.8594	3.1934	3.8762	2.2697	2.5233	3.0814	4.7409	4.5908	1.7651		1.7698	5.5685	5.6035	7.6843	7.0732	7.1097
H18	2.8436	2.5748	3.4983	2.1831	4.2112	1.0974	5.2683	6.5886	4.1621	4.3089	3.0878	3.0845	2.5379	4.2826	4.7949	1.7695	1.7698		5.6057	5.0827	7.3834	7.0296	6.6255
H19	2.8850	3.1583	2.8606	4.3265	2.1736	5.4562	1.0975	2.1564	3.1718	2.2448	3.8460	4.5626	4.7119	3.0663	2.5065	6.4080	5.5685	5.6057		1.7563	2.4957	2.5251	3.0780
H20	2.8053	2.5322	3.4690	4.1730	2.1620	5.2211	1.0997	2.1628	4.1373	3.0681	4.2771	4.7576	4.2446	2.5266	3.0692	6.1432	5.6035	5.0827	1.7563		2.5068	3.0834	2.5282
H21	4.7797	4.8769	5.2391	6.0177	3.5100	7.3246	2.1862	1.0961	5.4955	4.7192	6.2381	6.2665	5.9915	3.7461	3.8056	8.1567	7.6843	7.3834	2.4957	2.5068		1.7705	1.7710
H22	4.2938	4.7671	4.7713	5.2660	2.8231	6.7216	2.1836	1.0971	4.7147	4.5334	5.8573	5.2335	5.2528	3.0788	2.6261	7.4320	7.0732	7.0296	2.5251	3.0834	1.7705		1.7691
H23	4.2471	4.3804	5.1674	5.1488	2.8199	6.5399	2.1838	1.0971	5.4222	4.9991	6.1571	5.4149	4.8443	2.5444	3.1771	7.2132	7.1097	6.6255	3.0780	2.5282	1.7710	1.7691

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	110.666	C1	C3	H10	111.757
C1	C3	H11	111.742	C1	C4	C6	115.144
C1	C4	H12	108.937	C1	C4	H13	108.377
C1	C5	C7	115.535	C1	C5	H14	108.445
C1	C5	H15	109.027	H2	C1	C3	107.923
H2	C1	C4	107.389	H2	C1	C5	107.485
C3	C1	C4	111.828	C3	C1	C5	111.930
C4	C1	C5	110.060	C4	C6	H16	110.837
C4	C6	H17	112.222	C4	C6	H18	111.098
C5	C7	C8	112.743	C5	C7	H19	110.177
C5	C7	H20	109.158	C6	C4	H12	109.453
C6	C4	H13	108.590	C7	C5	H14	108.297
C7	C5	H15	109.220	C7	C8	H21	111.445
C7	C8	H22	111.186	C7	C8	H23	111.190
C8	C7	H19	109.025	C8	C7	H20	109.378
H9	C3	H10	107.655	H9	C3	H11	107.659
H10	C3	H11	107.152	H12	C4	H13	105.939
H14	C5	H15	105.882	H16	C6	H17	107.293
H16	C6	H18	107.554	H17	C6	H18	107.621
H19	C7	H20	106.142	H21	C8	H22	107.655
H21	C8	H23	107.709	H22	C8	H23	107.466

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.063
2	H	0.114
3	C	-0.454
4	C	-0.246
5	C	-0.245
6	C	-0.448
7	C	-0.253
8	C	-0.442
9	H	0.136
10	H	0.145
11	H	0.144
12	H	0.126
13	H	0.127
14	H	0.123
15	H	0.123
16	H	0.141
17	H	0.145
18	H	0.140
19	H	0.135
20	H	0.129
21	H	0.141
22	H	0.141
23	H	0.141

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

	x	y	z	Total
	-0.003	-0.005	-0.046	0.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	364.298
(<r²>)^1/2	19.087

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

using model chemistry: G3B3

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: G3B3

States and conformations

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