CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-276.236469
Energy at 298.15K	-276.253744
Nuclear repulsion energy	321.365450

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3010	33.57
2	A	3135	3003	70.51
3	A	3131	2999	41.02
4	A	3128	2996	67.87
5	A	3128	2995	57.69
6	A	3127	2995	13.01
7	A	3088	2958	40.10
8	A	3071	2941	25.59
9	A	3054	2925	6.75
10	A	3048	2919	24.90
11	A	3046	2917	27.71
12	A	3044	2915	43.10
13	A	3037	2909	49.54
14	A	3027	2899	43.19
15	A	3013	2886	12.56
16	A	3000	2873	9.19
17	A	1558	1492	10.61
18	A	1551	1486	12.92
19	A	1548	1483	5.32
20	A	1542	1477	7.26
21	A	1541	1476	5.60
22	A	1539	1474	9.52
23	A	1537	1472	0.15
24	A	1532	1468	0.20
25	A	1520	1456	0.28
26	A	1458	1396	10.28
27	A	1455	1394	3.62
28	A	1450	1389	9.69
29	A	1419	1359	0.55
30	A	1405	1345	1.11
31	A	1398	1339	1.68
32	A	1371	1313	0.63
33	A	1351	1294	0.55
34	A	1332	1275	0.15
35	A	1318	1262	0.43
36	A	1289	1234	1.37
37	A	1229	1177	0.09
38	A	1206	1155	5.84
39	A	1196	1145	0.59
40	A	1122	1075	4.89
41	A	1090	1044	2.34
42	A	1073	1027	0.74
43	A	1061	1016	1.24
44	A	1022	979	5.44
45	A	1002	959	4.25
46	A	964	923	3.76
47	A	903	865	1.54
48	A	895	857	1.10
49	A	842	806	0.81
50	A	796	763	4.83
51	A	764	732	3.32
52	A	514	492	0.50
53	A	444	425	0.29
54	A	381	365	0.20
55	A	326	312	0.06
56	A	299	287	0.00
57	A	258	247	0.01
58	A	239	229	0.01
59	A	211	202	0.04
60	A	154	147	0.03
61	A	106	101	0.01
62	A	76	73	0.00
63	A	61	59	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48281.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 46239.5 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

A	B	C
0.19180	0.03616	0.03260

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.137	-0.210
H2	-0.589	0.109	-1.313
C3	-0.769	1.596	0.231
C4	-1.714	-0.771	0.296
C5	0.791	-0.421	0.252
C6	-3.098	-0.441	-0.271
C7	2.020	0.255	-0.371
C8	3.335	-0.414	0.044
H9	-0.759	1.671	1.327
H10	0.023	2.246	-0.157
H11	-1.723	2.000	-0.125
H12	-1.743	-0.723	1.396
H13	-1.465	-1.812	0.042
H14	0.827	-1.495	0.014
H15	0.852	-0.348	1.350
H16	-3.844	-1.169	0.068
H17	-3.445	0.551	0.042
H18	-3.088	-0.461	-1.368
H19	2.051	1.316	-0.088
H20	1.926	0.232	-1.467
H21	4.199	0.081	-0.413
H22	3.468	-0.380	1.133
H23	3.354	-1.468	-0.259

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		1.1039	1.5367	1.5440	1.5434	2.5922	2.6000	3.9541	2.1791	2.1915	2.1912	2.1652	2.1589	2.1616	2.1675	3.5340	2.9132	2.8338	2.8784	2.7988	4.7761	4.2885	4.2418
H2	1.1039		2.1516	2.1515	2.1525	2.7724	2.7778	4.1848	3.0724	2.5057	2.5052	3.0596	2.5087	2.5174	3.0625	3.7598	3.1920	2.5641	3.1511	2.5230	4.8720	4.7621	4.3751
C3	1.5367	2.1516		2.5495	2.5500	3.1345	3.1530	4.5740	1.0985	1.0953	1.0953	2.7718	3.4837	3.4860	2.7683	4.1387	2.8788	3.4878	2.8521	3.4658	5.2341	4.7615	5.1605
C4	1.5440	2.1515	2.5495		2.5291	1.5322	3.9294	5.0676	2.8172	3.5102	2.8025	1.1011	1.1001	2.6568	2.8060	2.1791	2.1927	2.1806	4.3215	4.1672	6.0160	5.2631	5.1452
C5	1.5434	2.1525	2.5500	2.5291		3.9241	1.5353	2.5529	2.8168	2.8051	3.5103	2.7960	2.6587	1.1012	1.1021	4.6982	4.3505	4.2039	2.1725	2.1615	3.5090	2.8185	2.8156
C6	2.5922	2.7724	3.1345	1.5322	3.9241		5.1666	6.4412	3.5330	4.1197	2.8048	2.1666	2.1553	4.0743	4.2712	1.0962	1.0957	1.0974	5.4439	5.2089	7.3176	6.7147	6.5334
C7	2.6000	2.7778	3.1530	3.9294	1.5353	5.1666		1.5328	3.5516	2.8281	4.1374	4.2707	4.0734	2.1533	2.1658	6.0506	5.4886	5.2539	1.0983	1.1003	2.1864	2.1820	2.1821
C8	3.9541	4.1848	4.5740	5.0676	2.5529	6.4412	1.5328		4.7705	4.2530	5.6074	5.2637	4.9997	2.7315	2.8060	7.2186	6.8481	6.5770	2.1583	2.1647	1.0961	1.0972	1.0971
H9	2.1791	3.0724	1.0985	2.8172	2.8168	3.5330	3.5516	4.7705		1.7730	1.7732	2.5890	3.7790	3.7771	2.5839	4.3780	3.1807	4.1508	3.1662	4.1342	5.4903	4.7026	5.4119
H10	2.1915	2.5057	1.0953	3.5102	2.8051	4.1197	2.8281	4.2530	1.7730		1.7637	3.7870	4.3267	3.8304	3.1128	5.1639	3.8649	4.2977	2.2326	3.0655	4.7112	4.5197	4.9901
H11	2.1912	2.5052	1.0953	2.8025	3.5103	2.8048	4.1374	5.6074	1.7732	1.7637		3.1184	3.8241	4.3287	3.7846	3.8180	2.2563	3.0760	3.8362	4.2719	6.2323	5.8475	6.1500
H12	2.1652	3.0596	2.7718	1.1011	2.7960	2.1666	4.2707	5.2637	2.5890	3.7870	3.1184		1.7596	3.0182	2.6224	2.5252	2.5200	3.0850	4.5551	4.7510	6.2631	5.2284	5.4101
H13	2.1589	2.5087	3.4837	1.1001	2.6587	2.1553	4.0734	4.9997	3.7790	4.3267	3.8241	1.7596		2.3140	3.0372	2.4640	3.0823	2.5394	4.7080	4.2378	5.9898	5.2512	4.8406
H14	2.1616	2.5174	3.4860	2.6568	1.1012	4.0743	2.1533	2.7315	3.7771	3.8304	4.3287	3.0182	2.3140		1.7613	4.6823	4.7363	4.2788	3.0678	2.5270	3.7471	3.0775	2.5418
H15	2.1675	3.0625	2.7683	2.8060	1.1021	4.2712	2.1658	2.8060	2.5839	3.1128	3.7846	2.6224	3.0372	1.7613		4.9368	4.5808	4.7884	2.5044	3.0704	3.8073	2.6246	3.1781
H16	3.5340	3.7598	4.1387	2.1791	4.6982	1.0962	6.0506	7.2186	4.3780	5.1639	3.8180	2.5252	2.4640	4.6823	4.9368		1.7660	1.7707	6.3993	6.1333	8.1540	7.4308	7.2112
H17	2.9132	3.1920	2.8788	2.1927	4.3505	1.0957	5.4886	6.8481	3.1807	3.8649	2.2563	2.5200	3.0823	4.7363	4.5808	1.7660		1.7714	5.5505	5.5884	7.6720	7.0597	7.0984
H18	2.8338	2.5641	3.4878	2.1806	4.2039	1.0974	5.2539	6.5770	4.1508	4.2977	3.0760	3.0850	2.5394	4.2788	4.7884	1.7707	1.7714		5.5866	5.0634	7.3698	7.0173	6.6140
H19	2.8784	3.1511	2.8521	4.3215	2.1725	5.4439	1.0983	2.1583	3.1662	2.2326	3.8362	4.5551	4.7080	3.0678	2.5044	6.3993	5.5505	5.5866		1.7592	2.4989	2.5242	3.0785
H20	2.7988	2.5230	3.4658	4.1672	2.1615	5.2089	1.1003	2.1647	4.1342	3.0655	4.2719	4.7510	4.2378	2.5270	3.0704	6.1333	5.5884	5.0634	1.7592		2.5099	3.0839	2.5273
H21	4.7761	4.8720	5.2341	6.0160	3.5090	7.3176	2.1864	1.0961	5.4903	4.7112	6.2323	6.2631	5.9898	3.7471	3.8073	8.1540	7.6720	7.3698	2.4989	2.5099		1.7714	1.7719
H22	4.2885	4.7621	4.7615	5.2631	2.8185	6.7147	2.1820	1.0972	4.7026	4.5197	5.8475	5.2284	5.2512	3.0775	2.6246	7.4308	7.0597	7.0173	2.5242	3.0839	1.7714		1.7705
H23	4.2418	4.3751	5.1605	5.1452	2.8156	6.5334	2.1821	1.0971	5.4119	4.9901	6.1500	5.4101	4.8406	2.5418	3.1781	7.2112	7.0984	6.6140	3.0785	2.5273	1.7719	1.7705

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	110.463	C1	C3	H10	111.646
C1	C3	H11	111.618	C1	C4	C6	114.842
C1	C4	H12	108.726	C1	C4	H13	108.306
C1	C5	C7	115.238	C1	C5	H14	108.485
C1	C5	H15	108.887	H2	C1	C3	108.017
H2	C1	C4	107.518	H2	C1	C5	107.640
C3	C1	C4	111.699	C3	C1	C5	111.767
C4	C1	C5	110.001	C4	C6	H16	110.911
C4	C6	H17	112.032	C4	C6	H18	110.958
C5	C7	C8	112.620	C5	C7	H19	110.051
C5	C7	H20	109.073	C6	C4	H12	109.639
C6	C4	H13	108.821	C7	C5	H14	108.395
C7	C5	H15	109.307	C7	C8	H21	111.464
C7	C8	H22	111.046	C7	C8	H23	111.056
C8	C7	H19	109.113	C8	C7	H20	109.496
H9	C3	H10	107.835	H9	C3	H11	107.851
H10	C3	H11	107.246	H12	C4	H13	106.145
H14	C5	H15	106.143	H16	C6	H17	107.351
H16	C6	H18	107.642	H17	C6	H18	107.750
H19	C7	H20	106.289	H21	C8	H22	107.738
H21	C8	H23	107.783	H22	C8	H23	107.579

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.132
2	H	0.143
3	C	-0.476
4	C	-0.288
5	C	-0.277
6	C	-0.483
7	C	-0.304
8	C	-0.478
9	H	0.151
10	H	0.158
11	H	0.158
12	H	0.147
13	H	0.149
14	H	0.145
15	H	0.143
16	H	0.156
17	H	0.159
18	H	0.155
19	H	0.156
20	H	0.151
21	H	0.155
22	H	0.156
23	H	0.156

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

	x	y	z	Total
	-0.004	-0.003	-0.039	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.303	0.242	-0.142
y	0.242	-47.961	0.174
z	-0.142	0.174	-47.705

Traceless
	x	y	z
x	-0.470	0.242	-0.142
y	0.242	0.043	0.174
z	-0.142	0.174	0.427

Polar
3z²-r²	0.853
x²-y²	-0.342
xy	0.242
xz	-0.142
yz	0.174

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

	x	y	z
x	12.904	0.067	-0.012
y	0.067	10.502	0.005
z	-0.012	0.005	9.963

<r²> (average value of r²) Å²

<r²>	363.400
(<r²>)^1/2	19.063

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

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