CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-276.324414
Energy at 298.15K	-276.341551
Nuclear repulsion energy	322.357317

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3008	27.51
2	A	3122	3002	55.47
3	A	3119	2998	30.98
4	A	3114	2994	51.31
5	A	3114	2994	11.02
6	A	3113	2993	48.13
7	A	3077	2958	33.49
8	A	3061	2943	22.86
9	A	3045	2928	8.49
10	A	3040	2923	25.97
11	A	3038	2920	22.10
12	A	3037	2919	41.34
13	A	3030	2913	37.21
14	A	3021	2905	33.41
15	A	3007	2891	11.10
16	A	2995	2879	7.87
17	A	1508	1450	7.15
18	A	1503	1445	6.43
19	A	1500	1442	2.99
20	A	1493	1435	4.49
21	A	1492	1435	1.44
22	A	1490	1433	7.53
23	A	1486	1429	1.07
24	A	1480	1422	0.08
25	A	1467	1411	0.09
26	A	1408	1354	7.86
27	A	1405	1351	2.00
28	A	1402	1348	1.38
29	A	1391	1337	0.85
30	A	1376	1323	0.99
31	A	1374	1321	0.96
32	A	1332	1280	0.13
33	A	1322	1271	0.57
34	A	1297	1247	0.64
35	A	1280	1231	0.73
36	A	1253	1205	3.25
37	A	1196	1150	0.03
38	A	1176	1131	4.45
39	A	1173	1128	1.77
40	A	1096	1054	1.30
41	A	1067	1025	1.12
42	A	1054	1013	0.13
43	A	1036	996	0.56
44	A	997	959	4.24
45	A	966	928	2.73
46	A	943	906	2.13
47	A	889	854	1.07
48	A	863	830	0.62
49	A	824	792	0.21
50	A	772	742	3.88
51	A	737	708	2.07
52	A	498	478	0.26
53	A	431	414	0.21
54	A	373	358	0.14
55	A	318	306	0.04
56	A	292	281	0.00
57	A	259	249	0.00
58	A	242	232	0.01
59	A	211	203	0.03
60	A	150	144	0.01
61	A	105	101	0.01
62	A	76	73	0.00
63	A	63	60	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47561.7 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 45725.8 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 B3PW91/6-31G(2df,p)

A	B	C
0.19276	0.03642	0.03281

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.140	-0.209
H2	-0.588	0.114	-1.311
C3	-0.767	1.593	0.229
C4	-1.704	-0.767	0.292
C5	0.787	-0.417	0.246
C6	-3.088	-0.443	-0.266
C7	2.014	0.255	-0.369
C8	3.322	-0.415	0.046
H9	-0.757	1.672	1.324
H10	0.021	2.244	-0.158
H11	-1.720	1.997	-0.124
H12	-1.732	-0.728	1.390
H13	-1.456	-1.806	0.036
H14	0.822	-1.489	0.006
H15	0.850	-0.355	1.343
H16	-3.828	-1.175	0.074
H17	-3.441	0.544	0.049
H18	-3.087	-0.460	-1.362
H19	2.048	1.313	-0.085
H20	1.925	0.237	-1.464
H21	4.188	0.078	-0.407
H22	3.455	-0.385	1.134
H23	3.342	-1.468	-0.257

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		1.1017	1.5308	1.5363	1.5358	2.5853	2.5920	3.9399	2.1761	2.1869	2.1865	2.1592	2.1514	2.1537	2.1610	3.5245	2.9110	2.8320	2.8722	2.7943	4.7626	4.2754	4.2299
H2	1.1017		2.1424	2.1428	2.1439	2.7664	2.7713	4.1727	3.0654	2.4975	2.4970	3.0518	2.5003	2.5089	3.0543	3.7517	3.1898	2.5641	3.1450	2.5207	4.8609	4.7507	4.3658
C3	1.5308	2.1424		2.5401	2.5408	3.1268	3.1442	4.5595	1.0973	1.0939	1.0940	2.7686	3.4729	3.4750	2.7653	4.1296	2.8781	3.4820	2.8467	3.4573	5.2205	4.7493	5.1471
C4	1.5363	2.1428	2.5401		2.5160	1.5269	3.9129	5.0449	2.8132	3.5001	2.7957	1.0994	1.0980	2.6432	2.7925	2.1732	2.1897	2.1772	4.3074	4.1549	5.9936	5.2415	5.1245
C5	1.5358	2.1439	2.5408	2.5160		3.9088	1.5288	2.5433	2.8128	2.7988	3.5003	2.7840	2.6458	1.0992	1.1005	4.6796	4.3403	4.1941	2.1671	2.1557	3.4986	2.8121	2.8085
C6	2.5853	2.7664	3.1268	1.5269	3.9088		5.1513	6.4182	3.5265	4.1114	2.8011	2.1594	2.1479	4.0572	4.2548	1.0948	1.0944	1.0961	5.4316	5.1990	7.2963	6.6915	6.5117
C7	2.5920	2.7713	3.1442	3.9129	1.5288	5.1513		1.5269	3.5435	2.8240	4.1284	4.2541	4.0560	2.1458	2.1584	6.0310	5.4794	5.2457	1.0966	1.0986	2.1810	2.1775	2.1779
C8	3.9399	4.1727	4.5595	5.0449	2.5433	6.4182	1.5269		4.7573	4.2437	5.5924	5.2394	4.9762	2.7214	2.7927	7.1904	6.8311	6.5618	2.1513	2.1581	1.0947	1.0959	1.0959
H9	2.1761	3.0654	1.0973	2.8132	2.8128	3.5265	3.5435	4.7573		1.7689	1.7690	2.5918	3.7741	3.7719	2.5868	4.3705	3.1784	4.1455	3.1597	4.1261	5.4766	4.6915	5.4006
H10	2.1869	2.4975	1.0939	3.5001	2.7988	4.1114	2.8240	4.2437	1.7689		1.7595	3.7825	4.3153	3.8222	3.1135	5.1541	3.8633	4.2920	2.2315	3.0590	4.7026	4.5133	4.9818
H11	2.1865	2.4970	1.0940	2.7957	3.5003	2.8011	4.1284	5.5924	1.7690	1.7595		3.1177	3.8154	4.3171	3.7799	3.8139	2.2593	3.0717	3.8302	4.2639	6.2185	5.8343	6.1362
H12	2.1592	3.0518	2.7686	1.0994	2.7840	2.1594	4.2541	5.2394	2.5918	3.7825	3.1177		1.7528	3.0033	2.6091	2.5149	2.5173	3.0791	4.5426	4.7382	6.2393	5.2048	5.3862
H13	2.1514	2.5003	3.4729	1.0980	2.6458	2.1479	4.0560	4.9762	3.7741	4.3153	3.8154	1.7528		2.2999	3.0213	2.4547	3.0762	2.5347	4.6927	4.2249	5.9662	5.2286	4.8187
H14	2.1537	2.5089	3.4750	2.6432	1.0992	4.0572	2.1458	2.7214	3.7719	3.8222	4.3171	3.0033	2.2999		1.7536	4.6611	4.7237	4.2674	3.0607	2.5213	3.7359	3.0696	2.5339
H15	2.1610	3.0543	2.7653	2.7925	1.1005	4.2548	2.1584	2.7927	2.5868	3.1135	3.7799	2.6091	3.0213	1.7536		4.9155	4.5708	4.7771	2.5017	3.0633	3.7941	2.6139	3.1643
H16	3.5245	3.7517	4.1296	2.1732	4.6796	1.0948	6.0310	7.1904	4.3705	5.1541	3.8139	2.5149	2.4547	4.6611	4.9155		1.7623	1.7671	6.3834	6.1199	8.1274	7.4018	7.1836
H17	2.9110	3.1898	2.8781	2.1897	4.3403	1.0944	5.4794	6.8311	3.1784	3.8633	2.2593	2.5173	3.0762	4.7237	4.5708	1.7623		1.7677	5.5448	5.5839	7.6571	7.0424	7.0821
H18	2.8320	2.5641	3.4820	2.1772	4.1941	1.0961	5.2457	6.5618	4.1455	4.2920	3.0717	3.0791	2.5347	4.2674	4.7771	1.7671	1.7677		5.5805	5.0608	7.3566	7.0017	6.6005
H19	2.8722	3.1450	2.8467	4.3074	2.1671	5.4316	1.0966	2.1513	3.1597	2.2315	3.8302	4.5426	4.6927	3.0607	2.5017	6.3834	5.5448	5.5805		1.7536	2.4916	2.5195	3.0725
H20	2.7943	2.5207	3.4573	4.1549	2.1557	5.1990	1.0986	2.1581	4.1261	3.0590	4.2639	4.7382	4.2249	2.5213	3.0633	6.1199	5.5839	5.0608	1.7536		2.5025	3.0779	2.5240
H21	4.7626	4.8609	5.2205	5.9936	3.4986	7.2963	2.1810	1.0947	5.4766	4.7026	6.2185	6.2393	5.9662	3.7359	3.7941	8.1274	7.6571	7.3566	2.4916	2.5025		1.7680	1.7686
H22	4.2754	4.7507	4.7493	5.2415	2.8121	6.6915	2.1775	1.0959	4.6915	4.5133	5.8343	5.2048	5.2286	3.0696	2.6139	7.4018	7.0424	7.0017	2.5195	3.0779	1.7680		1.7664
H23	4.2299	4.3658	5.1471	5.1245	2.8085	6.5117	2.1779	1.0959	5.4006	4.9818	6.1362	5.3862	4.8187	2.5339	3.1643	7.1836	7.0821	6.6005	3.0725	2.5240	1.7686	1.7664

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	110.709	C1	C3	H10	111.782
C1	C3	H11	111.747	C1	C4	C6	115.124
C1	C4	H12	108.879	C1	C4	H13	108.352
C1	C5	C7	115.518	C1	C5	H14	108.507
C1	C5	H15	108.994	H2	C1	C3	107.834
H2	C1	C4	107.490	H2	C1	C5	107.613
C3	C1	C4	111.823	C3	C1	C5	111.900
C4	C1	C5	109.968	C4	C6	H16	110.902
C4	C6	H17	112.247	C4	C6	H18	111.136
C5	C7	C8	112.682	C5	C7	H19	110.182
C5	C7	H20	109.167	C6	C4	H12	109.540
C6	C4	H13	108.720	C7	C5	H14	108.369
C7	C5	H15	109.274	C7	C8	H21	111.537
C7	C8	H22	111.184	C7	C8	H23	111.213
C8	C7	H19	109.072	C8	C7	H20	109.484
H9	C3	H10	107.659	H9	C3	H11	107.663
H10	C3	H11	107.067	H12	C4	H13	105.815
H14	C5	H15	105.730	H16	C6	H17	107.215
H16	C6	H18	107.521	H17	C6	H18	107.596
H19	C7	H20	106.035	H21	C8	H22	107.628
H21	C8	H23	107.683	H22	C8	H23	107.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.011
2	H	0.096
3	C	-0.449
4	C	-0.221
5	C	-0.212
6	C	-0.454
7	C	-0.234
8	C	-0.442
9	H	0.132
10	H	0.137
11	H	0.137
12	H	0.117
13	H	0.117
14	H	0.113
15	H	0.114
16	H	0.136
17	H	0.139
18	H	0.135
19	H	0.123
20	H	0.119
21	H	0.134
22	H	0.136
23	H	0.136

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

	x	y	z	Total
	0.000	-0.020	-0.043	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.443	0.318	-0.208
y	0.318	-47.675	0.225
z	-0.208	0.225	-47.172

Traceless
	x	y	z
x	-1.019	0.318	-0.208
y	0.318	0.133	0.225
z	-0.208	0.225	0.887

Polar
3z²-r²	1.774
x²-y²	-0.768
xy	0.318
xz	-0.208
yz	0.225

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

	x	y	z
x	13.780	0.034	0.022
y	0.034	10.946	-0.032
z	0.022	-0.032	10.210

<r²> (average value of r²) Å²

<r²>	361.169
(<r²>)^1/2	19.004

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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