All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-315.712946
Energy at 298.15K	-315.732300
Nuclear repulsion energy	373.144152

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 B3LYP/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	3110	2986	0.00
2	Ag	3040	2920	0.00
3	Ag	3026	2906	0.00
4	Ag	3012	2893	0.00
5	Ag	3011	2891	0.00
6	Ag	1542	1481	0.00
7	Ag	1528	1468	0.00
8	Ag	1518	1458	0.00
9	Ag	1515	1455	0.00
10	Ag	1440	1383	0.00
11	Ag	1427	1371	0.00
12	Ag	1407	1351	0.00
13	Ag	1319	1267	0.00
14	Ag	1164	1118	0.00
15	Ag	1079	1036	0.00
16	Ag	1062	1020	0.00
17	Ag	1013	973	0.00
18	Ag	913	876	0.00
19	Ag	470	451	0.00
20	Ag	274	263	0.00
21	Ag	195	187	0.00
22	Au	3105	2981	141.24
23	Au	3074	2952	148.47
24	Au	3053	2932	1.39
25	Au	3032	2912	0.16
26	Au	1529	1468	11.48
27	Au	1355	1301	0.50
28	Au	1334	1281	0.34
29	Au	1251	1202	0.01
30	Au	1052	1010	0.25
31	Au	889	854	0.84
32	Au	763	733	1.27
33	Au	739	710	5.45
34	Au	246	236	0.00
35	Au	162	156	0.00
36	Au	72	69	0.00
37	Au	46	45	0.00
38	Bg	3104	2981	0.00
39	Bg	3064	2942	0.00
40	Bg	3041	2920	0.00
41	Bg	3029	2909	0.00
42	Bg	1529	1468	0.00
43	Bg	1355	1301	0.00
44	Bg	1344	1291	0.00
45	Bg	1297	1245	0.00
46	Bg	1221	1173	0.00
47	Bg	974	936	0.00
48	Bg	813	781	0.00
49	Bg	742	713	0.00
50	Bg	249	239	0.00
51	Bg	139	133	0.00
52	Bg	110	106	0.00
53	Bu	3110	2986	90.68
54	Bu	3040	2920	87.59
55	Bu	3029	2908	169.50
56	Bu	3019	2899	7.87
57	Bu	3009	2889	1.71
58	Bu	1546	1485	4.95
59	Bu	1536	1475	1.51
60	Bu	1521	1461	0.87
61	Bu	1514	1454	0.20
62	Bu	1439	1382	2.14
63	Bu	1426	1370	1.77
64	Bu	1369	1314	3.29
65	Bu	1266	1215	6.12
66	Bu	1111	1067	4.77
67	Bu	1076	1034	0.23
68	Bu	1021	981	0.28
69	Bu	897	861	2.87
70	Bu	469	451	0.13
71	Bu	337	323	0.05
72	Bu	81	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54295.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 52139.8 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 B3LYP/6-31G*

A	B	C
0.35726	0.01618	0.01584

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.767	0.000
C2	-0.002	-0.767	0.000
C3	-1.403	1.383	0.000
C4	1.403	-1.383	0.000
C5	-1.403	2.917	0.000
C6	1.403	-2.917	0.000
C7	-2.810	3.522	0.000
C8	2.810	-3.522	0.000
H9	0.557	1.129	0.878
H10	0.557	1.129	-0.878
H11	-0.557	-1.129	0.878
H12	-0.557	-1.129	-0.878
H13	-1.958	1.021	-0.878
H14	-1.958	1.021	0.878
H15	1.958	-1.021	-0.878
H16	1.958	-1.021	0.878
H17	-0.848	3.279	0.878
H18	-0.848	3.279	-0.878
H19	0.848	-3.279	0.878
H20	0.848	-3.279	-0.878
H21	-2.775	4.618	0.000
H22	-3.377	3.207	-0.884
H23	-3.377	3.207	0.884
H24	2.775	-4.618	0.000
H25	3.377	-3.207	-0.884
H26	3.377	-3.207	0.884

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	2.5660	2.5681	3.9412	3.9366	5.1265	1.1003	1.1003	2.1629	2.1629	2.1632	2.1632	2.7923	2.7923	2.7931	2.7931	4.2253	4.2253	4.7479	4.2610	4.2610	6.0571	5.2886	5.2886
C2	1.5340		2.5660	1.5338	3.9412	2.5681	5.1265	3.9366	2.1629	2.1629	1.1003	1.1003	2.7923	2.7923	2.1632	2.1632	4.2253	4.2253	2.7931	2.7931	6.0571	5.2886	5.2886	4.7479	4.2610	4.2610
C3	1.5338	2.5660		3.9397	1.5340	5.1341	2.5605	6.4657	2.1628	2.1628	2.7919	2.7919	1.1005	1.1005	4.2248	4.2248	2.1614	2.1614	5.2505	5.2505	3.5141	2.8300	2.8300	7.3120	6.6858	6.6858
C4	2.5660	1.5338	3.9397		5.1341	1.5340	6.4657	2.5605	2.7919	2.7919	2.1628	2.1628	4.2248	4.2248	1.1005	1.1005	5.2505	5.2505	2.1614	2.1614	7.3120	6.6858	6.6858	3.5141	2.8300	2.8300
C5	2.5681	3.9412	1.5340	5.1341		6.4733	1.5316	7.6946	2.7947	2.7947	4.2254	4.2254	2.1619	2.1619	5.2514	5.2514	1.0995	1.0995	6.6499	6.6499	2.1857	2.1830	2.1830	8.6156	7.8189	7.8189
C6	3.9412	2.5681	5.1341	1.5340	6.4733		7.6946	1.5316	4.2254	4.2254	2.7947	2.7947	5.2514	5.2514	2.1619	2.1619	6.6499	6.6499	1.0995	1.0995	8.6156	7.8189	7.8189	2.1857	2.1830	2.1830
C7	3.9366	5.1265	2.5605	6.4657	1.5316	7.6946		9.0112	4.2233	4.2233	5.2418	5.2418	2.7841	2.7841	6.6445	6.6445	2.1627	2.1627	7.7719	7.7719	1.0962	1.0971	1.0971	9.8719	9.1840	9.1840
C8	5.1265	3.9366	6.4657	2.5605	7.6946	1.5316	9.0112		5.2418	5.2418	4.2233	4.2233	6.6445	6.6445	2.7841	2.7841	7.7719	7.7719	2.1627	2.1627	9.8719	9.1840	9.1840	1.0962	1.0971	1.0971
H9	1.1003	2.1629	2.1628	2.7919	2.7947	4.2254	4.2233	5.2418		1.7567	2.5176	3.0699	3.0702	2.5180	3.1099	2.5662	2.5685	3.1115	4.4169	4.7533	4.9042	4.7862	4.4498	6.2221	5.4645	5.1723
H10	1.1003	2.1629	2.1628	2.7919	2.7947	4.2254	4.2233	5.2418	1.7567		3.0699	2.5176	2.5180	3.0702	2.5662	3.1099	3.1115	2.5685	4.7533	4.4169	4.9042	4.4498	4.7862	6.2221	5.1723	5.4645
H11	2.1629	1.1003	2.7919	2.1628	4.2254	2.7947	5.2418	4.2233	2.5176	3.0699		1.7567	3.1099	2.5662	3.0702	2.5180	4.4169	4.7533	2.5685	3.1115	6.2221	5.4645	5.1723	4.9042	4.7862	4.4498
H12	2.1629	1.1003	2.7919	2.1628	4.2254	2.7947	5.2418	4.2233	3.0699	2.5176	1.7567		2.5662	3.1099	2.5180	3.0702	4.7533	4.4169	3.1115	2.5685	6.2221	5.1723	5.4645	4.9042	4.4498	4.7862
H13	2.1632	2.7923	1.1005	4.2248	2.1619	5.2514	2.7841	6.6445	3.0702	2.5180	3.1099	2.5662		1.7565	4.4174	4.7538	3.0679	2.5156	5.4268	5.1348	3.7914	2.6061	3.1462	7.4148	6.8080	7.0325
H14	2.1632	2.7923	1.1005	4.2248	2.1619	5.2514	2.7841	6.6445	2.5180	3.0702	2.5662	3.1099	1.7565		4.7538	4.4174	2.5156	3.0679	5.1348	5.4268	3.7914	3.1462	2.6061	7.4148	7.0325	6.8080
H15	2.7923	2.1632	4.2248	1.1005	5.2514	2.1619	6.6445	2.7841	3.1099	2.5662	3.0702	2.5180	4.4174	4.7538		1.7565	5.4268	5.1348	3.0679	2.5156	7.4148	6.8080	7.0325	3.7914	2.6061	3.1462
H16	2.7923	2.1632	4.2248	1.1005	5.2514	2.1619	6.6445	2.7841	2.5662	3.1099	2.5180	3.0702	4.7538	4.4174	1.7565		5.1348	5.4268	2.5156	3.0679	7.4148	7.0325	6.8080	3.7914	3.1462	2.6061
H17	2.7931	4.2253	2.1614	5.2505	1.0995	6.6499	2.1627	7.7719	2.5685	3.1115	4.4169	4.7533	3.0679	2.5156	5.4268	5.1348		1.7557	6.7731	6.9969	2.5055	3.0833	2.5300	8.7324	7.9389	7.7408
H18	2.7931	4.2253	2.1614	5.2505	1.0995	6.6499	2.1627	7.7719	3.1115	2.5685	4.7533	4.4169	2.5156	3.0679	5.1348	5.4268	1.7557		6.9969	6.7731	2.5055	2.5300	3.0833	8.7324	7.7408	7.9389
H19	4.2253	2.7931	5.2505	2.1614	6.6499	1.0995	7.7719	2.1627	4.4169	4.7533	2.5685	3.1115	5.4268	5.1348	3.0679	2.5156	6.7731	6.9969		1.7557	8.7324	7.9389	7.7408	2.5055	3.0833	2.5300
H20	4.2253	2.7931	5.2505	2.1614	6.6499	1.0995	7.7719	2.1627	4.7533	4.4169	3.1115	2.5685	5.1348	5.4268	2.5156	3.0679	6.9969	6.7731	1.7557		8.7324	7.7408	7.9389	2.5055	2.5300	3.0833
H21	4.7479	6.0571	3.5141	7.3120	2.1857	8.6156	1.0962	9.8719	4.9042	4.9042	6.2221	6.2221	3.7914	3.7914	7.4148	7.4148	2.5055	2.5055	8.7324	8.7324		1.7705	1.7705	10.7753	9.9934	9.9934
H22	4.2610	5.2886	2.8300	6.6858	2.1830	7.8189	1.0971	9.1840	4.7862	4.4498	5.4645	5.1723	2.6061	3.1462	6.8080	7.0325	3.0833	2.5300	7.9389	7.7408	1.7705		1.7690	9.9934	9.3149	9.4814
H23	4.2610	5.2886	2.8300	6.6858	2.1830	7.8189	1.0971	9.1840	4.4498	4.7862	5.1723	5.4645	3.1462	2.6061	7.0325	6.8080	2.5300	3.0833	7.7408	7.9389	1.7705	1.7690		9.9934	9.4814	9.3149
H24	6.0571	4.7479	7.3120	3.5141	8.6156	2.1857	9.8719	1.0962	6.2221	6.2221	4.9042	4.9042	7.4148	7.4148	3.7914	3.7914	8.7324	8.7324	2.5055	2.5055	10.7753	9.9934	9.9934		1.7705	1.7705
H25	5.2886	4.2610	6.6858	2.8300	7.8189	2.1830	9.1840	1.0971	5.4645	5.1723	4.7862	4.4498	6.8080	7.0325	2.6061	3.1462	7.9389	7.7408	3.0833	2.5300	9.9934	9.3149	9.4814	1.7705		1.7690
H26	5.2886	4.2610	6.6858	2.8300	7.8189	2.1830	9.1840	1.0971	5.1723	5.4645	4.4498	4.7862	7.0325	6.8080	3.1462	2.6061	7.7408	7.9389	2.5300	3.0833	9.9934	9.4814	9.3149	1.7705	1.7690

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.529		C1	C2	H11	109.272
C1	C2	H12	109.272		C1	C3	C5	113.674
C1	C3	H13	109.297		C1	C3	H14	109.297
C2	C1	C3	113.529		C2	C1	H9	109.272
C2	C1	H10	109.272		C2	C4	C6	113.674
C2	C4	H15	109.297		C2	C4	H16	109.297
C3	C1	H9	109.279		C3	C1	H10	109.279
C3	C5	C7	113.279		C3	C5	H17	109.205
C3	C5	H18	109.205		C4	C2	H11	109.279
C4	C2	H12	109.279		C4	C6	C8	113.279
C4	C6	H19	109.205		C4	C6	H20	109.205
C5	C3	H13	109.192		C5	C3	H14	109.192
C5	C7	H21	111.483		C5	C7	H22	111.205
C5	C7	H23	111.205		C6	C4	H15	109.192
C6	C4	H16	109.192		C6	C8	H24	111.483
C6	C8	H25	111.205		C6	C8	H26	111.205
C7	C5	H17	109.464		C7	C5	H18	109.464
C8	C6	H19	109.464		C8	C6	H20	109.464
H9	C1	H10	105.930		H11	C2	H12	105.930
H13	C3	H14	105.897		H15	C4	H16	105.897
H17	C5	H18	105.962		H19	C6	H20	105.962
H21	C7	H22	107.653		H21	C7	H23	107.653
H22	C7	H23	107.446		H24	C8	H25	107.653
H24	C8	H26	107.653		H25	C8	H26	107.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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 -55.863 0.543 0.000 y 0.543 -55.332 0.000 z 0.000 0.000 -53.803

Traceless   x y z x -1.296 0.543 0.000 y 0.543 -0.499 0.000 z 0.000 0.000 1.794

Polar 3z2-r2 3.589 x2-y2 -0.531 xy 0.543 xz 0.000 yz 0.000

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

	x	y	z
x	13.095	-2.122	0.000
y	-2.122	14.572	0.000
z	0.000	0.000	11.289

<r²> (average value of r²) Ų

<r2>	686.224
(<r2>)1/2	26.196