CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-274.874961
Energy at 298.15K	-274.891976
Nuclear repulsion energy	325.045197

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3018	9.51
2	A	3075	3017	30.33
3	A	3074	3017	26.60
4	A	3062	3005	26.34
5	A	3060	3003	23.98
6	A	3056	2999	23.92
7	A	3012	2956	29.85
8	A	2999	2943	18.67
9	A	2982	2927	22.60
10	A	2980	2924	32.13
11	A	2977	2921	15.35
12	A	2972	2917	13.41
13	A	2964	2908	28.79
14	A	2953	2897	28.54
15	A	2933	2878	18.48
16	A	2920	2866	7.69
17	A	1454	1427	10.49
18	A	1452	1425	7.86
19	A	1448	1421	9.18
20	A	1440	1413	6.04
21	A	1439	1412	3.42
22	A	1436	1409	13.95
23	A	1432	1406	2.04
24	A	1423	1397	0.46
25	A	1411	1384	0.18
26	A	1361	1335	4.88
27	A	1360	1334	13.47
28	A	1355	1330	4.63
29	A	1352	1327	3.38
30	A	1332	1307	0.78
31	A	1321	1296	2.36
32	A	1276	1252	0.74
33	A	1270	1246	0.79
34	A	1249	1225	0.40
35	A	1226	1203	0.77
36	A	1203	1181	1.65
37	A	1164	1142	0.19
38	A	1158	1137	0.14
39	A	1146	1125	4.51
40	A	1100	1079	1.33
41	A	1068	1048	0.89
42	A	1053	1033	2.17
43	A	1018	999	3.87
44	A	971	953	6.92
45	A	936	919	6.72
46	A	926	908	1.65
47	A	885	868	1.95
48	A	840	824	0.80
49	A	817	801	0.89
50	A	753	739	7.13
51	A	721	708	2.64
52	A	490	481	1.01
53	A	424	416	0.26
54	A	374	367	0.21
55	A	325	319	0.06
56	A	295	290	0.02
57	A	262	257	0.01
58	A	240	236	0.03
59	A	222	218	0.09
60	A	143	140	0.01
61	A	106	104	0.01
62	A	72	71	0.00
63	A	63	62	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46452.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 45583.3 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 LSDA/6-31G**

A	B	C
0.20032	0.03725	0.03360

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	0.114	-0.230
H2	-0.593	0.106	-1.342
C3	-0.742	1.544	0.235
C4	-1.690	-0.776	0.267
C5	0.777	-0.449	0.203
C6	-3.061	-0.387	-0.233
C7	1.987	0.276	-0.341
C8	3.285	-0.390	0.054
H9	-0.708	1.593	1.340
H10	0.051	2.206	-0.152
H11	-1.708	1.965	-0.089
H12	-1.675	-0.768	1.376
H13	-1.468	-1.820	-0.027
H14	0.832	-1.515	-0.098
H15	0.819	-0.451	1.314
H16	-3.836	-1.093	0.107
H17	-3.358	0.616	0.118
H18	-3.089	-0.369	-1.337
H19	1.986	1.325	0.012
H20	1.909	0.331	-1.445
H21	4.165	0.141	-0.343
H22	3.389	-0.433	1.153
H23	3.326	-1.430	-0.316

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		1.1128	1.5139	1.5189	1.5173	2.5473	2.5585	3.8916	2.1614	2.1813	2.1802	2.1433	2.1447	2.1498	2.1479	3.5039	2.8601	2.7995	2.8323	2.7637	4.7298	4.2233	4.1856
H2	1.1128		2.1393	2.1379	2.1387	2.7503	2.7731	4.1513	3.0688	2.4978	2.5036	3.0539	2.4909	2.4919	3.0591	3.7486	3.1678	2.5407	3.1571	2.5145	4.8616	4.7301	4.3325
C3	1.5139	2.1393		2.5062	2.5060	3.0542	3.0639	4.4705	1.1067	1.1027	1.1026	2.7422	3.4515	3.4567	2.7534	4.0676	2.7783	3.4120	2.7452	3.3647	5.1357	4.6708	5.0686
C4	1.5189	2.1379	2.5062		2.4892	1.5107	3.8725	4.9940	2.7795	3.4778	2.7632	1.1095	1.1075	2.6534	2.7374	2.1751	2.1775	2.1673	4.2409	4.1362	5.9572	5.1670	5.0916
C5	1.5173	2.1387	2.5060	2.4892		3.8634	1.5119	2.5128	2.7690	2.7750	3.4767	2.7371	2.6405	1.1095	1.1112	4.6584	4.2707	4.1623	2.1549	2.1461	3.4818	2.7794	2.7798
C6	2.5473	2.7503	3.0542	1.5107	3.8634		5.0929	6.3524	3.4545	4.0515	2.7167	2.1581	2.1528	4.0557	4.1775	1.1020	1.1034	1.1045	5.3347	5.1660	7.2460	6.5978	6.4721
C7	2.5585	2.7731	3.0639	3.8725	1.5119	5.0929		1.5108	3.4386	2.7404	4.0710	4.1775	4.0532	2.1452	2.1519	5.9984	5.3756	5.2132	1.1066	1.1081	2.1815	2.1674	2.1680
C8	3.8916	4.1513	4.4705	4.9940	2.5128	6.3524	1.5108		4.6397	4.1517	5.5222	5.1470	4.9637	2.7028	2.7695	7.1551	6.7186	6.5238	2.1517	2.1582	1.1020	1.1042	1.1042
H9	2.1614	3.0688	1.1067	2.7795	2.7690	3.4545	3.4386	4.6397		1.7826	1.7832	2.5515	3.7544	3.7552	2.5518	4.3035	3.0774	4.0850	3.0151	4.0246	5.3557	4.5746	5.3055
H10	2.1813	2.4978	1.1027	3.4778	2.7750	4.0515	2.7404	4.1517	1.7826		1.7770	3.7627	4.3045	3.8026	3.1302	5.1046	3.7710	4.2302	2.1320	2.9393	4.6066	4.4507	4.8955
H11	2.1802	2.5036	1.1026	2.7632	3.4767	2.7167	4.0710	5.5222	1.7832	1.7770		3.1005	3.7926	4.3086	3.7669	3.7301	2.1405	2.9851	3.7502	4.1947	6.1548	5.7684	6.0757
H12	2.1433	3.0539	2.7422	1.1095	2.7371	2.1581	4.1775	5.1470	2.5515	3.7627	3.1005		1.7665	3.0032	2.5148	2.5270	2.5161	3.0859	4.4320	4.6919	6.1553	5.0804	5.3209
H13	2.1447	2.4909	3.4515	1.1075	2.6405	2.1528	4.0532	4.9637	3.7544	4.3045	3.7926	1.7665		2.3211	2.9833	2.4803	3.0866	2.5395	4.6708	4.2473	5.9725	5.1872	4.8182
H14	2.1498	2.4919	3.4567	2.6534	1.1095	4.0557	2.1452	2.7028	3.7552	3.8026	4.3086	3.0032	2.3211		1.7677	4.6911	4.7059	4.2690	3.0675	2.5263	3.7297	3.0454	2.5048
H15	2.1479	3.0591	2.7534	2.7374	1.1112	4.1775	2.1519	2.7695	2.5518	3.1302	3.7669	2.5148	2.9833	1.7677		4.8510	4.4737	4.7228	2.4922	3.0674	3.7803	2.5755	3.1459
H16	3.5039	3.7486	4.0676	2.1751	4.6584	1.1020	5.9984	7.1551	4.3035	5.1046	3.7301	2.5270	2.4803	4.6911	4.8510		1.7750	1.7797	6.3041	6.1187	8.1074	7.3299	7.1817
H17	2.8601	3.1678	2.7783	2.1775	4.2707	1.1034	5.3756	6.7186	3.0774	3.7710	2.1405	2.5161	3.0866	4.7059	4.4737	1.7750		1.7777	5.3912	5.5014	7.5516	6.9061	7.0032
H18	2.7995	2.5407	3.4120	2.1673	4.1623	1.1045	5.2132	6.5238	4.0850	4.2302	2.9851	3.0859	2.5395	4.2690	4.7228	1.7797	1.7777		5.5172	5.0481	7.3392	6.9405	6.5816
H19	2.8323	3.1571	2.7452	4.2409	2.1549	5.3347	1.1066	2.1517	3.0151	2.1320	3.7502	4.4320	4.6708	3.0675	2.4922	6.3041	5.3912	5.5172		1.7649	2.5051	2.5223	3.0805
H20	2.7637	2.5145	3.3647	4.1362	2.1461	5.1660	1.1081	2.1582	4.0246	2.9393	4.1947	4.6919	4.2473	2.5263	3.0674	6.1187	5.5014	5.0481	1.7649		2.5171	3.0854	2.5258
H21	4.7298	4.8616	5.1357	5.9572	3.4818	7.2460	2.1815	1.1020	5.3557	4.6066	6.1548	6.1553	5.9725	3.7297	3.7803	8.1074	7.5516	7.3392	2.5051	2.5171		1.7800	1.7809
H22	4.2233	4.7301	4.6708	5.1670	2.7794	6.5978	2.1674	1.1042	4.5746	4.4507	5.7684	5.0804	5.1872	3.0454	2.5755	7.3299	6.9061	6.9405	2.5223	3.0854	1.7800		1.7756
H23	4.1856	4.3325	5.0686	5.0916	2.7798	6.4721	2.1680	1.1042	5.3055	4.8955	6.0757	5.3209	4.8182	2.5048	3.1459	7.1817	7.0032	6.5816	3.0805	2.5258	1.7809	1.7756

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	110.160	C1	C3	H10	111.987
C1	C3	H11	111.907	C1	C4	C6	114.452
C1	C4	H12	108.252	C1	C4	H13	108.476
C1	C5	C7	115.258	C1	C5	H14	108.858
C1	C5	H15	108.617	H2	C1	C3	108.089
H2	C1	C4	107.651	H2	C1	C5	107.816
C3	C1	C4	111.453	C3	C1	C5	111.528
C4	C1	C5	110.134	C4	C6	H16	111.762
C4	C6	H17	111.873	C4	C6	H18	110.984
C5	C7	C8	112.470	C5	C7	H19	109.791
C5	C7	H20	109.014	C6	C4	H12	109.963
C6	C4	H13	109.661	C7	C5	H14	108.867
C7	C5	H15	109.291	C7	C8	H21	112.276
C7	C8	H22	111.008	C7	C8	H23	111.058
C8	C7	H19	109.625	C8	C7	H20	110.045
H9	C3	H10	107.575	H9	C3	H11	107.633
H10	C3	H11	107.371	H12	C4	H13	105.654
H14	C5	H15	105.505	H16	C6	H17	107.197
H16	C6	H18	107.527	H17	C6	H18	107.253
H19	C7	H20	105.669	H21	C8	H22	107.577
H21	C8	H23	107.647	H22	C8	H23	107.040

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.073
2	H	0.108
3	C	-0.415
4	C	-0.231
5	C	-0.216
6	C	-0.430
7	C	-0.246
8	C	-0.427
9	H	0.130
10	H	0.133
11	H	0.131
12	H	0.119
13	H	0.120
14	H	0.113
15	H	0.113
16	H	0.136
17	H	0.137
18	H	0.136
19	H	0.127
20	H	0.125
21	H	0.135
22	H	0.137
23	H	0.137

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

	x	y	z	Total
	-0.007	-0.009	-0.041	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.275	0.274	-0.130
y	0.274	-48.118	0.178
z	-0.130	0.178	-47.790

Traceless
	x	y	z
x	-0.321	0.274	-0.130
y	0.274	-0.086	0.178
z	-0.130	0.178	0.407

Polar
3z²-r²	0.813
x²-y²	-0.157
xy	0.274
xz	-0.130
yz	0.178

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

	x	y	z
x	13.890	0.059	0.001
y	0.059	11.047	-0.019
z	0.001	-0.019	10.382

<r²> (average value of r²) Å²

<r²>	353.786
(<r²>)^1/2	18.809

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

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

States and conformations

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