All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-315.712908
Energy at 298.15K	-315.732252
Nuclear repulsion energy	373.122082

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)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3109	2979	0.00
2	Ag	3040	2913	0.00
3	Ag	3025	2898	0.00
4	Ag	3012	2886	0.00
5	Ag	3010	2883	0.00
6	Ag	1542	1477	0.00
7	Ag	1528	1464	0.00
8	Ag	1517	1454	0.00
9	Ag	1514	1451	0.00
10	Ag	1442	1382	0.00
11	Ag	1426	1366	0.00
12	Ag	1406	1347	0.00
13	Ag	1317	1262	0.00
14	Ag	1165	1116	0.00
15	Ag	1074	1029	0.00
16	Ag	1061	1016	0.00
17	Ag	1013	971	0.00
18	Ag	913	875	0.00
19	Ag	471	451	0.00
20	Ag	274	263	0.00
21	Ag	194	186	0.00
22	Au	3105	2974	139.27
23	Au	3073	2944	150.73
24	Au	3052	2924	1.17
25	Au	3032	2905	0.12
26	Au	1530	1466	11.48
27	Au	1352	1295	0.50
28	Au	1332	1276	0.35
29	Au	1250	1198	0.02
30	Au	1047	1003	0.23
31	Au	888	851	0.85
32	Au	762	730	1.31
33	Au	738	707	5.41
34	Au	248	238	0.00
35	Au	162	155	0.00
36	Au	69	66	0.00
37	Au	47	45	0.01
38	Bg	3105	2974	0.00
39	Bg	3064	2935	0.00
40	Bg	3040	2913	0.00
41	Bg	3029	2902	0.00
42	Bg	1530	1466	0.00
43	Bg	1353	1296	0.00
44	Bg	1340	1284	0.00
45	Bg	1295	1241	0.00
46	Bg	1221	1170	0.00
47	Bg	972	931	0.00
48	Bg	813	778	0.00
49	Bg	741	710	0.00
50	Bg	251	241	0.00
51	Bg	138	132	0.00
52	Bg	111	107	0.00
53	Bu	3109	2979	90.38
54	Bu	3040	2913	85.88
55	Bu	3028	2901	170.83
56	Bu	3018	2891	8.85
57	Bu	3008	2882	1.37
58	Bu	1545	1480	5.06
59	Bu	1535	1471	1.47
60	Bu	1521	1457	0.83
61	Bu	1514	1450	0.22
62	Bu	1441	1381	2.11
63	Bu	1425	1365	1.82
64	Bu	1367	1310	3.26
65	Bu	1263	1210	6.21
66	Bu	1110	1064	4.67
67	Bu	1073	1028	0.23
68	Bu	1021	978	0.27
69	Bu	898	860	2.83
70	Bu	470	450	0.13
71	Bu	338	323	0.05
72	Bu	77	73	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54270.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 51991.0 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
0.35750	0.01617	0.01584

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	0.000
C2	-0.000	-0.767	0.000
C3	-1.405	1.382	0.000
C4	1.405	-1.382	0.000
C5	-1.405	2.916	0.000
C6	1.405	-2.916	0.000
C7	-2.812	3.521	0.000
C8	2.812	-3.521	0.000
H9	0.555	1.130	0.878
H10	0.555	1.130	-0.878
H11	-0.555	-1.130	0.878
H12	-0.555	-1.130	-0.878
H13	-1.961	1.020	-0.878
H14	-1.961	1.020	0.878
H15	1.961	-1.020	-0.878
H16	1.961	-1.020	0.878
H17	-0.851	3.277	0.878
H18	-0.851	3.277	-0.878
H19	0.851	-3.277	0.878
H20	0.851	-3.277	-0.878
H21	-2.777	4.617	0.000
H22	-3.380	3.206	-0.885
H23	-3.380	3.206	0.885
H24	2.777	-4.617	0.000
H25	3.380	-3.206	-0.885
H26	3.380	-3.206	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.5340	1.5338	2.5673	2.5674	3.9416	3.9363	5.1281	1.1004	1.1004	2.1627	2.1627	2.1633	2.1633	2.7943	2.7943	2.7922	2.7922	4.2250	4.2250	4.7473	4.2609	4.2609	6.0582	5.2908	5.2908
C2	1.5340		2.5673	1.5338	3.9416	2.5674	5.1281	3.9363	2.1627	2.1627	1.1004	1.1004	2.7943	2.7943	2.1633	2.1633	4.2250	4.2250	2.7922	2.7922	6.0582	5.2908	5.2908	4.7473	4.2609	4.2609
C3	1.5338	2.5673		3.9414	1.5340	5.1347	2.5608	6.4673	2.1625	2.1625	2.7933	2.7933	1.1005	1.1005	4.2271	4.2271	2.1614	2.1614	5.2504	5.2504	3.5143	2.8303	2.8303	7.3129	6.6879	6.6879
C4	2.5673	1.5338	3.9414		5.1347	1.5340	6.4673	2.5608	2.7933	2.7933	2.1625	2.1625	4.2271	4.2271	1.1005	1.1005	5.2504	5.2504	2.1614	2.1614	7.3129	6.6879	6.6879	3.5143	2.8303	2.8303
C5	2.5674	3.9416	1.5340	5.1347		6.4732	1.5317	7.6955	2.7932	2.7932	4.2262	4.2262	2.1620	2.1620	5.2525	5.2525	1.0995	1.0995	6.6493	6.6493	2.1858	2.1829	2.1829	8.6160	7.8203	7.8203
C6	3.9416	2.5674	5.1347	1.5340	6.4732		7.6955	1.5317	4.2262	4.2262	2.7932	2.7932	5.2525	5.2525	2.1620	2.1620	6.6493	6.6493	1.0995	1.0995	8.6160	7.8203	7.8203	2.1858	2.1829	2.1829
C7	3.9363	5.1281	2.5608	6.4673	1.5317	7.6955		9.0129	4.2221	4.2221	5.2442	5.2442	2.7847	2.7847	6.6463	6.6463	2.1626	2.1626	7.7724	7.7724	1.0962	1.0971	1.0971	9.8730	9.1860	9.1860
C8	5.1281	3.9363	6.4673	2.5608	7.6955	1.5317	9.0129		5.2442	5.2442	4.2221	4.2221	6.6463	6.6463	2.7847	2.7847	7.7724	7.7724	2.1626	2.1626	9.8730	9.1860	9.1860	1.0962	1.0971	1.0971
H9	1.1004	2.1627	2.1625	2.7933	2.7932	4.2262	4.2221	5.2442		1.7566	2.5174	3.0697	3.0701	2.5179	3.1118	2.5686	2.5665	3.1098	4.4171	4.7534	4.9025	4.7853	4.4488	6.2240	5.4673	5.1753
H10	1.1004	2.1627	2.1625	2.7933	2.7932	4.2262	4.2221	5.2442	1.7566		3.0697	2.5174	2.5179	3.0701	2.5686	3.1118	3.1098	2.5665	4.7534	4.4171	4.9025	4.4488	4.7853	6.2240	5.1753	5.4673
H11	2.1627	1.1004	2.7933	2.1625	4.2262	2.7932	5.2442	4.2221	2.5174	3.0697		1.7566	3.1118	2.5686	3.0701	2.5179	4.4171	4.7534	2.5665	3.1098	6.2240	5.4673	5.1753	4.9025	4.7853	4.4488
H12	2.1627	1.1004	2.7933	2.1625	4.2262	2.7932	5.2442	4.2221	3.0697	2.5174	1.7566		2.5686	3.1118	2.5179	3.0701	4.7534	4.4171	3.1098	2.5665	6.2240	5.1753	5.4673	4.9025	4.4488	4.7853
H13	2.1633	2.7943	1.1005	4.2271	2.1620	5.2525	2.7847	6.6463	3.0701	2.5179	3.1118	2.5686		1.7566	4.4202	4.7564	3.0680	2.5157	5.4271	5.1352	3.7919	2.6067	3.1468	7.4159	6.8103	7.0348
H14	2.1633	2.7943	1.1005	4.2271	2.1620	5.2525	2.7847	6.6463	2.5179	3.0701	2.5686	3.1118	1.7566		4.7564	4.4202	2.5157	3.0680	5.1352	5.4271	3.7919	3.1468	2.6067	7.4159	7.0348	6.8103
H15	2.7943	2.1633	4.2271	1.1005	5.2525	2.1620	6.6463	2.7847	3.1118	2.5686	3.0701	2.5179	4.4202	4.7564		1.7566	5.4271	5.1352	3.0680	2.5157	7.4159	6.8103	7.0348	3.7919	2.6067	3.1468
H16	2.7943	2.1633	4.2271	1.1005	5.2525	2.1620	6.6463	2.7847	2.5686	3.1118	2.5179	3.0701	4.7564	4.4202	1.7566		5.1352	5.4271	2.5157	3.0680	7.4159	7.0348	6.8103	3.7919	3.1468	2.6067
H17	2.7922	4.2250	2.1614	5.2504	1.0995	6.6493	2.1626	7.7724	2.5665	3.1098	4.4171	4.7534	3.0680	2.5157	5.4271	5.1352		1.7557	6.7719	6.9958	2.5054	3.0832	2.5298	8.7324	7.9399	7.7418
H18	2.7922	4.2250	2.1614	5.2504	1.0995	6.6493	2.1626	7.7724	3.1098	2.5665	4.7534	4.4171	2.5157	3.0680	5.1352	5.4271	1.7557		6.9958	6.7719	2.5054	2.5298	3.0832	8.7324	7.7418	7.9399
H19	4.2250	2.7922	5.2504	2.1614	6.6493	1.0995	7.7724	2.1626	4.4171	4.7534	2.5665	3.1098	5.4271	5.1352	3.0680	2.5157	6.7719	6.9958		1.7557	8.7324	7.9399	7.7418	2.5054	3.0832	2.5298
H20	4.2250	2.7922	5.2504	2.1614	6.6493	1.0995	7.7724	2.1626	4.7534	4.4171	3.1098	2.5665	5.1352	5.4271	2.5157	3.0680	6.9958	6.7719	1.7557		8.7324	7.7418	7.9399	2.5054	2.5298	3.0832
H21	4.7473	6.0582	3.5143	7.3129	2.1858	8.6160	1.0962	9.8730	4.9025	4.9025	6.2240	6.2240	3.7919	3.7919	7.4159	7.4159	2.5054	2.5054	8.7324	8.7324		1.7705	1.7705	10.7761	9.9949	9.9949
H22	4.2609	5.2908	2.8303	6.6879	2.1829	7.8203	1.0971	9.1860	4.7853	4.4488	5.4673	5.1753	2.6067	3.1468	6.8103	7.0348	3.0832	2.5298	7.9399	7.7418	1.7705		1.7690	9.9949	9.3174	9.4838
H23	4.2609	5.2908	2.8303	6.6879	2.1829	7.8203	1.0971	9.1860	4.4488	4.7853	5.1753	5.4673	3.1468	2.6067	7.0348	6.8103	2.5298	3.0832	7.7418	7.9399	1.7705	1.7690		9.9949	9.4838	9.3174
H24	6.0582	4.7473	7.3129	3.5143	8.6160	2.1858	9.8730	1.0962	6.2240	6.2240	4.9025	4.9025	7.4159	7.4159	3.7919	3.7919	8.7324	8.7324	2.5054	2.5054	10.7761	9.9949	9.9949		1.7705	1.7705
H25	5.2908	4.2609	6.6879	2.8303	7.8203	2.1829	9.1860	1.0971	5.4673	5.1753	4.7853	4.4488	6.8103	7.0348	2.6067	3.1468	7.9399	7.7418	3.0832	2.5298	9.9949	9.3174	9.4838	1.7705		1.7690
H26	5.2908	4.2609	6.6879	2.8303	7.8203	2.1829	9.1860	1.0971	5.1753	5.4673	4.4488	4.7853	7.0348	6.8103	3.1468	2.6067	7.7418	7.9399	2.5298	3.0832	9.9949	9.4838	9.3174	1.7705	1.7690

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.623		C1	C2	H11	109.257
C1	C2	H12	109.257		C1	C3	C5	113.624
C1	C3	H13	109.312		C1	C3	H14	109.312
C2	C1	C3	113.623		C2	C1	H9	109.257
C2	C1	H10	109.257		C2	C4	C6	113.624
C2	C4	H15	109.312		C2	C4	H16	109.312
C3	C1	H9	109.251		C3	C1	H10	109.251
C3	C5	C7	113.296		C3	C5	H17	109.208
C3	C5	H18	109.208		C4	C2	H11	109.251
C4	C2	H12	109.251		C4	C6	C8	113.296
C4	C6	H19	109.208		C4	C6	H20	109.208
C5	C3	H13	109.199		C5	C3	H14	109.199
C5	C7	H21	111.486		C5	C7	H22	111.199
C5	C7	H23	111.199		C6	C4	H15	109.199
C6	C4	H16	109.199		C6	C8	H24	111.486
C6	C8	H25	111.199		C6	C8	H26	111.199
C7	C5	H17	109.454		C7	C5	H18	109.454
C8	C6	H19	109.454		C8	C6	H20	109.454
H9	C1	H10	105.914		H11	C2	H12	105.914
H13	C3	H14	105.906		H15	C4	H16	105.906
H17	C5	H18	105.959		H19	C6	H20	105.959
H21	C7	H22	107.653		H21	C7	H23	107.653
H22	C7	H23	107.455		H24	C8	H25	107.653
H24	C8	H26	107.653		H25	C8	H26	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.252
2	C	-0.252
3	C	-0.245
4	C	-0.245
5	C	-0.246
6	C	-0.246
7	C	-0.441
8	C	-0.441
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126
15	H	0.126
16	H	0.126
17	H	0.129
18	H	0.129
19	H	0.129
20	H	0.129
21	H	0.141
22	H	0.141
23	H	0.141
24	H	0.141
25	H	0.141
26	H	0.141

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -55.864 0.540 0.000 y 0.540 -55.325 0.000 z 0.000 0.000 -53.803

Traceless   x y z x -1.300 0.540 0.000 y 0.540 -0.491 0.000 z 0.000 0.000 1.791

Polar 3z2-r2 3.583 x2-y2 -0.539 xy 0.540 xz 0.000 yz 0.000

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

	x	y	z
x	13.097	-2.124	0.000
y	-2.124	14.569	0.000
z	0.000	0.000	11.289

<r²> (average value of r²) Ų

<r2>	686.408
(<r2>)1/2	26.199