CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-276.350875
Energy at 298.15K	-276.368042
Nuclear repulsion energy	322.551187

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3001	36.05
2	A	3109	2993	80.00
3	A	3104	2988	41.81
4	A	3102	2986	30.30
5	A	3100	2985	97.91
6	A	3100	2984	25.31
7	A	3067	2953	36.35
8	A	3052	2938	26.42
9	A	3036	2923	9.48
10	A	3035	2921	25.96
11	A	3032	2919	34.72
12	A	3031	2918	47.68
13	A	3024	2912	47.65
14	A	3017	2904	35.80
15	A	3003	2891	9.93
16	A	2991	2879	7.76
17	A	1530	1473	8.60
18	A	1521	1464	20.04
19	A	1519	1462	0.56
20	A	1513	1456	6.90
21	A	1511	1454	7.07
22	A	1510	1453	8.32
23	A	1503	1447	0.77
24	A	1497	1441	0.08
25	A	1484	1428	0.27
26	A	1424	1371	12.10
27	A	1421	1368	4.22
28	A	1419	1366	3.30
29	A	1403	1351	0.80
30	A	1388	1336	0.31
31	A	1385	1334	1.20
32	A	1342	1292	0.25
33	A	1336	1287	0.60
34	A	1311	1262	0.49
35	A	1294	1245	0.26
36	A	1263	1216	1.37
37	A	1201	1156	0.02
38	A	1181	1137	3.67
39	A	1178	1134	1.60
40	A	1100	1059	2.29
41	A	1071	1031	1.22
42	A	1057	1017	0.12
43	A	1043	1004	0.61
44	A	1005	968	4.80
45	A	974	938	3.50
46	A	947	911	2.53
47	A	892	858	1.24
48	A	870	838	0.71
49	A	827	796	0.23
50	A	776	747	4.14
51	A	740	712	2.16
52	A	503	484	0.24
53	A	434	418	0.20
54	A	376	362	0.15
55	A	321	309	0.03
56	A	296	285	0.00
57	A	259	250	0.00
58	A	241	232	0.00
59	A	211	203	0.03
60	A	150	144	0.01
61	A	104	100	0.01
62	A	75	72	0.00
63	A	61	59	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47689.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 45910.2 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 B3PW91/6-311G*

A	B	C
0.19348	0.03646	0.03282

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.138	-0.213
H2	-0.587	0.113	-1.314
C3	-0.767	1.589	0.227
C4	-1.703	-0.769	0.286
C5	0.786	-0.420	0.242
C6	-3.089	-0.439	-0.261
C7	2.015	0.267	-0.352
C8	3.320	-0.420	0.039
H9	-0.754	1.670	1.320
H10	0.018	2.243	-0.162
H11	-1.719	1.995	-0.123
H12	-1.725	-0.740	1.385
H13	-1.459	-1.806	0.022
H14	0.827	-1.487	-0.015
H15	0.841	-0.377	1.340
H16	-3.826	-1.178	0.068
H17	-3.446	0.539	0.072
H18	-3.093	-0.437	-1.356
H19	2.054	1.315	-0.035
H20	1.925	0.285	-1.446
H21	4.188	0.087	-0.394
H22	3.454	-0.431	1.126
H23	3.342	-1.460	-0.303

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		1.1013	1.5291	1.5355	1.5349	2.5847	2.5919	3.9375	2.1755	2.1862	2.1862	2.1583	2.1505	2.1518	2.1597	3.5231	2.9183	2.8296	2.8812	2.7870	4.7609	4.2789	4.2260
H2	1.1013		2.1409	2.1419	2.1424	2.7704	2.7783	4.1686	3.0644	2.4955	2.4984	3.0507	2.4961	2.4996	3.0527	3.7508	3.2060	2.5669	3.1708	2.5213	4.8621	4.7518	4.3509
C3	1.5291	2.1409		2.5383	2.5388	3.1213	3.1340	4.5575	1.0967	1.0930	1.0931	2.7719	3.4709	3.4727	2.7721	4.1279	2.8819	3.4677	2.8461	3.4270	5.2139	4.7649	5.1433
C4	1.5355	2.1419	2.5383		2.5145	1.5255	3.9128	5.0417	2.8146	3.4984	2.7947	1.0988	1.0974	2.6476	2.7814	2.1723	2.1899	2.1771	4.3089	4.1572	5.9916	5.2367	5.1260
C5	1.5349	2.1424	2.5388	2.5145		3.9074	1.5278	2.5419	2.8109	2.8003	3.4988	2.7777	2.6479	1.0986	1.0998	4.6771	4.3430	4.1958	2.1663	2.1550	3.4972	2.8109	2.8123
C6	2.5847	2.7704	3.1213	1.5255	3.9074		5.1533	6.4157	3.5214	4.1056	2.7963	2.1578	2.1458	4.0611	4.2431	1.0941	1.0935	1.0954	5.4384	5.2029	7.2964	6.6884	6.5109
C7	2.5919	2.7783	3.1340	3.9128	1.5278	5.1533		1.5253	3.5261	2.8159	4.1215	4.2450	4.0628	2.1448	2.1574	6.0316	5.4846	5.2538	1.0958	1.0981	2.1801	2.1774	2.1779
C8	3.9375	4.1686	4.5575	5.0417	2.5419	6.4157	1.5253		4.7545	4.2464	5.5904	5.2314	4.9760	2.7121	2.8001	7.1859	6.8339	6.5634	2.1488	2.1560	1.0941	1.0951	1.0951
H9	2.1755	3.0644	1.0967	2.8146	2.8109	3.5214	3.5261	4.7545		1.7666	1.7666	2.5993	3.7771	3.7748	2.5944	4.3724	3.1759	4.1326	3.1379	4.0925	5.4645	4.7074	5.4040
H10	2.1862	2.4955	1.0930	3.4984	2.8003	4.1056	2.8159	4.2464	1.7666		1.7555	3.7853	4.3139	3.8193	3.1291	5.1508	3.8677	4.2769	2.2410	3.0197	4.6995	4.5402	4.9775
H11	2.1862	2.4984	1.0931	2.7947	3.4988	2.7963	4.1215	5.5904	1.7666	1.7555		3.1230	3.8128	4.3152	3.7837	3.8134	2.2670	3.0538	3.8352	4.2376	6.2133	5.8490	6.1305
H12	2.1583	3.0507	2.7719	1.0988	2.7777	2.1578	4.2450	5.2314	2.5993	3.7853	3.1230		1.7505	3.0053	2.5920	2.5175	2.5142	3.0780	4.5300	4.7319	6.2296	5.1954	5.3887
H13	2.1505	2.4961	3.4709	1.0974	2.6479	2.1458	4.0628	4.9760	3.7771	4.3139	3.8128	1.7505		2.3087	3.0113	2.4490	3.0745	2.5384	4.6995	4.2406	5.9699	5.2204	4.8240
H14	2.1518	2.4996	3.4727	2.6476	1.0986	4.0611	2.1448	2.7121	3.7748	3.8193	4.3152	3.0053	2.3087		1.7515	4.6639	4.7303	4.2745	3.0587	2.5288	3.7299	3.0528	2.5309
H15	2.1597	3.0527	2.7721	2.7814	1.0998	4.2431	2.1574	2.8001	2.5944	3.1291	3.7837	2.5920	3.0113	1.7515		4.9026	4.5632	4.7693	2.4944	3.0618	3.7976	2.6231	3.1821
H16	3.5231	3.7508	4.1279	2.1723	4.6771	1.0941	6.0316	7.1859	4.3724	5.1508	3.8134	2.5175	2.4490	4.6639	4.9026		1.7588	1.7640	6.3873	6.1243	8.1256	7.3945	7.1824
H17	2.9183	3.2060	2.8819	2.1899	4.3430	1.0935	5.4846	6.8339	3.1759	3.8677	2.2670	2.5142	3.0745	4.7303	4.5632	1.7588		1.7656	5.5557	5.5877	7.6613	7.0477	7.0860
H18	2.8296	2.5669	3.4677	2.1771	4.1958	1.0954	5.2538	6.5634	4.1326	4.2769	3.0538	3.0780	2.5384	4.2745	4.7693	1.7640	1.7656		5.5958	5.0713	7.3629	7.0024	6.6003
H19	2.8812	3.1708	2.8461	4.3089	2.1663	5.4384	1.0958	2.1488	3.1379	2.2410	3.8352	4.5300	4.6995	3.0587	2.4944	6.3873	5.5557	5.5958		1.7517	2.4876	2.5209	3.0708
H20	2.7870	2.5213	3.4270	4.1572	2.1550	5.2029	1.0981	2.1560	4.0925	3.0197	4.2376	4.7319	4.2406	2.5288	3.0618	6.1243	5.5877	5.0713	1.7517		2.5028	3.0767	2.5218
H21	4.7609	4.8621	5.2139	5.9916	3.4972	7.2964	2.1801	1.0941	5.4645	4.6995	6.2133	6.2296	5.9699	3.7299	3.7976	8.1256	7.6613	7.3629	2.4876	2.5028		1.7650	1.7655
H22	4.2789	4.7518	4.7649	5.2367	2.8109	6.6884	2.1774	1.0951	4.7074	4.5402	5.8490	5.1954	5.2204	3.0528	2.6231	7.3945	7.0477	7.0024	2.5209	3.0767	1.7650		1.7644
H23	4.2260	4.3509	5.1433	5.1260	2.8123	6.5109	2.1779	1.0951	5.4040	4.9775	6.1305	5.3887	4.8240	2.5309	3.1821	7.1824	7.0860	6.6003	3.0708	2.5218	1.7655	1.7644

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	110.826	C1	C3	H10	111.903
C1	C3	H11	111.894	C1	C4	C6	115.209
C1	C4	H12	108.902	C1	C4	H13	108.375
C1	C5	C7	115.610	C1	C5	H14	108.452
C1	C5	H15	108.987	H2	C1	C3	107.849
H2	C1	C4	107.499	H2	C1	C5	107.575
C3	C1	C4	111.839	C3	C1	C5	111.910
C4	C1	C5	109.953	C4	C6	H16	110.970
C4	C6	H17	112.430	C4	C6	H18	111.273
C5	C7	C8	112.725	C5	C7	H19	110.226
C5	C7	H20	109.211	C6	C4	H12	109.545
C6	C4	H13	108.686	C7	C5	H14	108.389
C7	C5	H15	109.295	C7	C8	H21	111.611
C7	C8	H22	111.334	C7	C8	H23	111.372
C8	C7	H19	109.029	C8	C7	H20	109.456
H9	C3	H10	107.567	H9	C3	H11	107.566
H10	C3	H11	106.843	H12	C4	H13	105.696
H14	C5	H15	105.642	H16	C6	H17	107.028
H16	C6	H18	107.352	H17	C6	H18	107.535
H19	C7	H20	105.967	H21	C8	H22	107.458
H21	C8	H23	107.508	H22	C8	H23	107.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.241
2	H	0.205
3	C	-0.652
4	C	-0.419
5	C	-0.414
6	C	-0.658
7	C	-0.436
8	C	-0.648
9	H	0.212
10	H	0.229
11	H	0.228
12	H	0.210
13	H	0.216
14	H	0.213
15	H	0.208
16	H	0.222
17	H	0.223
18	H	0.216
19	H	0.220
20	H	0.212
21	H	0.220
22	H	0.217
23	H	0.217

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

	x	y	z	Total
	0.002	-0.016	-0.068	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.457	0.415	-0.254
y	0.415	-48.696	0.287
z	-0.254	0.287	-48.209

Traceless
	x	y	z
x	-1.004	0.415	-0.254
y	0.415	0.137	0.287
z	-0.254	0.287	0.867

Polar
3z²-r²	1.734
x²-y²	-0.761
xy	0.415
xz	-0.254
yz	0.287

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

	x	y	z
x	14.111	0.006	0.040
y	0.006	11.385	-0.087
z	0.040	-0.087	10.660

<r²> (average value of r²) Å²

<r²>	361.567
(<r²>)^1/2	19.015

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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