CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-276.396810
Energy at 298.15K	-276.413992
Nuclear repulsion energy	321.216040

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	2993	33.66
2	A	3116	2985	71.77
3	A	3110	2979	39.55
4	A	3107	2977	21.05
5	A	3106	2976	81.49
6	A	3106	2975	37.56
7	A	3070	2941	42.50
8	A	3054	2926	29.42
9	A	3044	2916	22.57
10	A	3041	2913	23.78
11	A	3040	2913	37.82
12	A	3038	2911	14.27
13	A	3028	2901	42.46
14	A	3020	2893	35.15
15	A	3006	2880	9.01
16	A	2991	2865	9.89
17	A	1546	1481	6.43
18	A	1541	1476	5.22
19	A	1537	1473	2.85
20	A	1530	1466	4.00
21	A	1529	1465	1.47
22	A	1527	1463	7.01
23	A	1524	1460	1.45
24	A	1518	1454	0.04
25	A	1507	1444	0.07
26	A	1443	1383	5.07
27	A	1442	1381	1.21
28	A	1439	1379	2.38
29	A	1418	1359	0.70
30	A	1403	1344	0.52
31	A	1398	1339	2.63
32	A	1358	1301	0.08
33	A	1346	1289	0.72
34	A	1320	1265	1.11
35	A	1305	1251	1.38
36	A	1276	1222	3.78
37	A	1214	1163	0.01
38	A	1188	1138	6.95
39	A	1179	1129	0.15
40	A	1098	1052	2.11
41	A	1069	1025	0.53
42	A	1052	1008	0.24
43	A	1041	998	0.53
44	A	1004	962	3.04
45	A	982	940	2.64
46	A	946	906	2.15
47	A	888	851	0.85
48	A	878	841	0.60
49	A	827	793	0.36
50	A	780	748	3.02
51	A	750	718	1.81
52	A	505	483	0.21
53	A	435	417	0.18
54	A	376	360	0.16
55	A	322	308	0.04
56	A	299	287	0.00
57	A	263	252	0.00
58	A	245	235	0.01
59	A	213	204	0.04
60	A	153	146	0.02
61	A	108	104	0.01
62	A	77	74	0.00
63	A	65	62	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47931.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 45918.7 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 B3LYPultrafine/6-31G*

A	B	C
0.19200	0.03609	0.03252

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.138	-0.212
H2	-0.591	0.112	-1.314
C3	-0.769	1.597	0.230
C4	-1.713	-0.772	0.290
C5	0.791	-0.424	0.243
C6	-3.104	-0.439	-0.263
C7	2.024	0.259	-0.365
C8	3.338	-0.416	0.046
H9	-0.758	1.676	1.325
H10	0.020	2.249	-0.159
H11	-1.724	2.002	-0.122
H12	-1.739	-0.739	1.389
H13	-1.470	-1.811	0.025
H14	0.828	-1.494	-0.010
H15	0.852	-0.372	1.341
H16	-3.845	-1.173	0.076
H17	-3.453	0.548	0.060
H18	-3.106	-0.449	-1.360
H19	2.057	1.315	-0.068
H20	1.938	0.252	-1.461
H21	4.203	0.088	-0.399
H22	3.467	-0.399	1.136
H23	3.362	-1.465	-0.272

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	1.5371	1.5433	1.5430	2.5970	2.6043	3.9579	2.1821	2.1931	2.1927	2.1666	2.1585	2.1600	2.1683	3.5365	2.9216	2.8430	2.8845	2.8064	4.7801	4.2928	4.2491
H2	1.1025		2.1496	2.1482	2.1493	2.7794	2.7861	4.1910	3.0724	2.5051	2.5053	3.0580	2.5025	2.5084	3.0604	3.7642	3.2043	2.5776	3.1639	2.5369	4.8810	4.7680	4.3816
C3	1.5371	2.1496		2.5512	2.5528	3.1370	3.1542	4.5774	1.0985	1.0950	1.0951	2.7825	3.4851	3.4874	2.7820	4.1417	2.8860	3.4895	2.8558	3.4638	5.2347	4.7704	5.1668
C4	1.5433	2.1482	2.5512		2.5286	1.5333	3.9323	5.0697	2.8244	3.5119	2.8048	1.1004	1.0990	2.6590	2.8012	2.1789	2.1954	2.1834	4.3243	4.1769	6.0186	5.2628	5.1532
C5	1.5430	2.1493	2.5528	2.5286		3.9276	1.5353	2.5547	2.8241	2.8100	3.5128	2.7952	2.6613	1.1002	1.1013	4.6983	4.3567	4.2138	2.1733	2.1623	3.5101	2.8220	2.8216
C6	2.5970	2.7794	3.1370	1.5333	3.9276		5.1768	6.4495	3.5357	4.1229	2.8079	2.1644	2.1527	4.0792	4.2695	1.0961	1.0954	1.0974	5.4545	5.2283	7.3279	6.7191	6.5470
C7	2.6043	2.7861	3.1542	3.9323	1.5353	5.1768		1.5328	3.5501	2.8317	4.1408	4.2703	4.0801	2.1513	2.1639	6.0570	5.5009	5.2740	1.0975	1.0997	2.1861	2.1834	2.1841
C8	3.9579	4.1910	4.5774	5.0697	2.5547	6.4495	1.5328		4.7730	4.2599	5.6120	5.2613	5.0063	2.7319	2.8032	7.2222	6.8583	6.5959	2.1562	2.1628	1.0961	1.0971	1.0971
H9	2.1821	3.0724	1.0985	2.8244	2.8241	3.5357	3.5501	4.7730		1.7707	1.7709	2.6071	3.7885	3.7871	2.6042	4.3823	3.1835	4.1526	3.1612	4.1300	5.4870	4.7108	5.4209
H10	2.1931	2.5051	1.0950	3.5119	2.8100	4.1229	2.8317	4.2599	1.7707		1.7619	3.7971	4.3284	3.8316	3.1316	5.1673	3.8732	4.3011	2.2422	3.0598	4.7145	4.5354	4.9973
H11	2.1927	2.5053	1.0951	2.8048	3.5128	2.8079	4.1408	5.6120	1.7709	1.7619		3.1304	3.8240	4.3296	3.7961	3.8233	2.2663	3.0745	3.8430	4.2737	6.2349	5.8565	6.1571
H12	2.1666	3.0580	2.7825	1.1004	2.7952	2.1644	4.2703	5.2613	2.6071	3.7971	3.1304		1.7558	3.0197	2.6172	2.5194	2.5218	3.0846	4.5554	4.7567	6.2606	5.2237	5.4136
H13	2.1585	2.5025	3.4851	1.0990	2.6613	2.1527	4.0801	5.0063	3.7885	4.3284	3.8240	1.7558		2.3204	3.0324	2.4589	3.0812	2.5394	4.7137	4.2517	5.9979	5.2543	4.8535
H14	2.1600	2.5084	3.4874	2.6590	1.1002	4.0792	2.1513	2.7319	3.7871	3.8316	4.3296	3.0197	2.3204		1.7566	4.6844	4.7431	4.2888	3.0663	2.5265	3.7477	3.0785	2.5474
H15	2.1683	3.0604	2.7820	2.8012	1.1013	4.2695	2.1639	2.8032	2.6042	3.1316	3.7961	2.6172	3.0324	1.7566		4.9294	4.5841	4.7928	2.5066	3.0693	3.8043	2.6238	3.1778
H16	3.5365	3.7642	4.1417	2.1789	4.6983	1.0961	6.0570	7.2222	4.3823	5.1673	3.8233	2.5194	2.4589	4.6844	4.9294		1.7651	1.7696	6.4060	6.1504	8.1599	7.4288	7.2207
H17	2.9216	3.2043	2.8860	2.1954	4.3567	1.0954	5.5009	6.8583	3.1835	3.8732	2.2663	2.5218	3.0812	4.7431	4.5841	1.7651		1.7698	5.5640	5.6088	7.6835	7.0668	7.1133
H18	2.8430	2.5776	3.4895	2.1834	4.2138	1.0974	5.2740	6.5959	4.1526	4.3011	3.0745	3.0846	2.5394	4.2888	4.7928	1.7696	1.7698		5.6071	5.0936	7.3922	7.0319	6.6373
H19	2.8845	3.1639	2.8558	4.3243	2.1733	5.4545	1.0975	2.1562	3.1612	2.2422	3.8430	4.5554	4.7137	3.0663	2.5066	6.4060	5.5640	5.6071		1.7564	2.4947	2.5254	3.0781
H20	2.8064	2.5369	3.4638	4.1769	2.1623	5.2283	1.0997	2.1628	4.1300	3.0598	4.2737	4.7567	4.2517	2.5265	3.0693	6.1504	5.6088	5.0936	1.7564		2.5075	3.0833	2.5277
H21	4.7801	4.8810	5.2347	6.0186	3.5101	7.3279	2.1861	1.0961	5.4870	4.7145	6.2349	6.2606	5.9979	3.7477	3.8043	8.1599	7.6835	7.3922	2.4947	2.5075		1.7704	1.7710
H22	4.2928	4.7680	4.7704	5.2628	2.8220	6.7191	2.1834	1.0971	4.7108	4.5354	5.8565	5.2237	5.2543	3.0785	2.6238	7.4288	7.0668	7.0319	2.5254	3.0833	1.7704		1.7691
H23	4.2491	4.3816	5.1668	5.1532	2.8216	6.5470	2.1841	1.0971	5.4209	4.9973	6.1571	5.4136	4.8535	2.5474	3.1778	7.2207	7.1133	6.6373	3.0781	2.5277	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	110.677	C1	C3	H10	111.769
C1	C3	H11	111.727	C1	C4	C6	115.155
C1	C4	H12	108.924	C1	C4	H13	108.379
C1	C5	C7	115.563	C1	C5	H14	108.448
C1	C5	H15	109.022	H2	C1	C3	107.916
H2	C1	C4	107.391	H2	C1	C5	107.497
C3	C1	C4	111.828	C3	C1	C5	111.953
C4	C1	C5	110.029	C4	C6	H16	110.833
C4	C6	H17	112.196	C4	C6	H18	111.114
C5	C7	C8	112.753	C5	C7	H19	110.161
C5	C7	H20	109.174	C6	C4	H12	109.434
C6	C4	H13	108.609	C7	C5	H14	108.300
C7	C5	H15	109.207	C7	C8	H21	111.440
C7	C8	H22	111.167	C7	C8	H23	111.220
C8	C7	H19	109.004	C8	C7	H20	109.389
H9	C3	H10	107.660	H9	C3	H11	107.669
H10	C3	H11	107.128	H12	C4	H13	105.939
H14	C5	H15	105.863	H16	C6	H17	107.302
H16	C6	H18	107.558	H17	C6	H18	107.624
H19	C7	H20	106.142	H21	C8	H22	107.655
H21	C8	H23	107.703	H22	C8	H23	107.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	0.146
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	-0.004	-0.046	0.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.876	0.289	-0.186
y	0.289	-48.223	0.212
z	-0.186	0.212	-47.812

Traceless
	x	y	z
x	-0.859	0.289	-0.186
y	0.289	0.121	0.212
z	-0.186	0.212	0.737

Polar
3z²-r²	1.475
x²-y²	-0.653
xy	0.289
xz	-0.186
yz	0.212

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

	x	y	z
x	13.178	0.064	-0.005
y	0.064	10.560	-0.007
z	-0.005	-0.007	9.947

<r²> (average value of r²) Å²

<r²>	364.305
(<r²>)^1/2	19.087

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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