All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-315.738035
Energy at 298.15K	-315.757402
Nuclear repulsion energy	373.269402

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	3109	2987	0.00
2	Ag	3036	2917	0.00
3	Ag	3024	2905	0.00
4	Ag	3010	2892	0.00
5	Ag	3009	2891	0.00
6	Ag	1526	1466	0.00
7	Ag	1512	1453	0.00
8	Ag	1502	1443	0.00
9	Ag	1499	1440	0.00
10	Ag	1427	1371	0.00
11	Ag	1417	1361	0.00
12	Ag	1396	1341	0.00
13	Ag	1309	1257	0.00
14	Ag	1159	1114	0.00
15	Ag	1075	1033	0.00
16	Ag	1058	1017	0.00
17	Ag	1009	969	0.00
18	Ag	909	873	0.00
19	Ag	470	451	0.00
20	Ag	274	263	0.00
21	Ag	195	187	0.00
22	Au	3104	2983	131.96
23	Au	3073	2953	143.50
24	Au	3053	2933	1.28
25	Au	3033	2914	0.17
26	Au	1513	1454	10.74
27	Au	1345	1292	0.49
28	Au	1325	1273	0.31
29	Au	1242	1194	0.02
30	Au	1045	1004	0.25
31	Au	884	849	0.83
32	Au	759	729	1.29
33	Au	736	707	5.62
34	Au	246	237	0.00
35	Au	162	156	0.00
36	Au	73	70	0.00
37	Au	47	45	0.00
38	Bg	3104	2982	0.00
39	Bg	3064	2944	0.00
40	Bg	3042	2922	0.00
41	Bg	3030	2911	0.00
42	Bg	1513	1454	0.00
43	Bg	1345	1292	0.00
44	Bg	1335	1282	0.00
45	Bg	1288	1237	0.00
46	Bg	1212	1165	0.00
47	Bg	968	930	0.00
48	Bg	809	777	0.00
49	Bg	739	710	0.00
50	Bg	249	240	0.00
51	Bg	139	134	0.00
52	Bg	111	106	0.00
53	Bu	3109	2987	85.67
54	Bu	3036	2917	88.73
55	Bu	3026	2908	161.60
56	Bu	3017	2898	7.72
57	Bu	3007	2889	1.71
58	Bu	1530	1470	4.65
59	Bu	1519	1460	1.33
60	Bu	1505	1446	0.79
61	Bu	1498	1439	0.19
62	Bu	1425	1370	2.03
63	Bu	1416	1361	1.68
64	Bu	1358	1305	3.26
65	Bu	1256	1207	5.88
66	Bu	1104	1061	4.64
67	Bu	1072	1030	0.22
68	Bu	1017	978	0.29
69	Bu	893	858	2.91
70	Bu	469	451	0.12
71	Bu	337	323	0.05
72	Bu	81	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54091.8 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 51971.4 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
0.35769	0.01619	0.01585

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	-1.402	1.383	0.000
C4	1.402	-1.383	0.000
C5	-1.402	2.917	0.000
C6	1.402	-2.917	0.000
C7	-2.809	3.522	0.000
C8	2.809	-3.522	0.000
H9	0.557	1.128	0.878
H10	0.557	1.128	-0.878
H11	-0.557	-1.128	0.878
H12	-0.557	-1.128	-0.878
H13	-1.958	1.022	-0.877
H14	-1.958	1.022	0.877
H15	1.958	-1.022	-0.877
H16	1.958	-1.022	0.877
H17	-0.848	3.278	0.877
H18	-0.848	3.278	-0.877
H19	0.848	-3.278	0.877
H20	0.848	-3.278	-0.877
H21	-2.775	4.617	0.000
H22	-3.376	3.207	-0.883
H23	-3.376	3.207	0.883
H24	2.775	-4.617	0.000
H25	3.376	-3.207	-0.883
H26	3.376	-3.207	0.883

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		1.5337	1.5334	2.5656	2.5678	3.9406	3.9360	5.1257	1.0995	1.0995	2.1620	2.1620	2.1621	2.1621	2.7915	2.7915	2.7924	2.7924	4.2244	4.2244	4.7469	4.2599	4.2599	6.0557	5.2875	5.2875
C2	1.5337		2.5656	1.5334	3.9406	2.5678	5.1257	3.9360	2.1620	2.1620	1.0995	1.0995	2.7915	2.7915	2.1621	2.1621	4.2244	4.2244	2.7924	2.7924	6.0557	5.2875	5.2875	4.7469	4.2599	4.2599
C3	1.5334	2.5656		3.9389	1.5336	5.1334	2.5601	6.4647	2.1618	2.1618	2.7912	2.7912	1.0996	1.0996	4.2237	4.2237	2.1603	2.1603	5.2495	5.2495	3.5129	2.8292	2.8292	7.3106	6.6844	6.6844
C4	2.5656	1.5334	3.9389		5.1334	1.5336	6.4647	2.5601	2.7912	2.7912	2.1618	2.1618	4.2237	4.2237	1.0996	1.0996	5.2495	5.2495	2.1603	2.1603	7.3106	6.6844	6.6844	3.5129	2.8292	2.8292
C5	2.5678	3.9406	1.5336	5.1334		6.4724	1.5314	7.6935	2.7941	2.7941	4.2244	4.2244	2.1609	2.1609	5.2505	5.2505	1.0986	1.0986	6.6487	6.6487	2.1851	2.1819	2.1819	8.6139	7.8175	7.8175
C6	3.9406	2.5678	5.1334	1.5336	6.4724		7.6935	1.5314	4.2244	4.2244	2.7941	2.7941	5.2505	5.2505	2.1609	2.1609	6.6487	6.6487	1.0986	1.0986	8.6139	7.8175	7.8175	2.1851	2.1819	2.1819
C7	3.9360	5.1257	2.5601	6.4647	1.5314	7.6935		9.0099	4.2225	4.2225	5.2408	5.2408	2.7833	2.7833	6.6433	6.6433	2.1619	2.1619	7.7706	7.7706	1.0950	1.0960	1.0960	9.8701	9.1824	9.1824
C8	5.1257	3.9360	6.4647	2.5601	7.6935	1.5314	9.0099		5.2408	5.2408	4.2225	4.2225	6.6433	6.6433	2.7833	2.7833	7.7706	7.7706	2.1619	2.1619	9.8701	9.1824	9.1824	1.0950	1.0960	1.0960
H9	1.0995	2.1620	2.1618	2.7912	2.7941	4.2244	4.2225	5.2408		1.7551	2.5166	3.0682	3.0684	2.5169	3.1086	2.5658	2.5681	3.1103	4.4158	4.7516	4.9032	4.7846	4.4487	6.2204	5.4630	5.1714
H10	1.0995	2.1620	2.1618	2.7912	2.7941	4.2244	4.2225	5.2408	1.7551		3.0682	2.5166	2.5169	3.0684	2.5658	3.1086	3.1103	2.5681	4.7516	4.4158	4.9032	4.4487	4.7846	6.2204	5.1714	5.4630
H11	2.1620	1.0995	2.7912	2.1618	4.2244	2.7941	5.2408	4.2225	2.5166	3.0682		1.7551	3.1086	2.5658	3.0684	2.5169	4.4158	4.7516	2.5681	3.1103	6.2204	5.4630	5.1714	4.9032	4.7846	4.4487
H12	2.1620	1.0995	2.7912	2.1618	4.2244	2.7941	5.2408	4.2225	3.0682	2.5166	1.7551		2.5658	3.1086	2.5169	3.0684	4.7516	4.4158	3.1103	2.5681	6.2204	5.1714	5.4630	4.9032	4.4487	4.7846
H13	2.1621	2.7915	1.0996	4.2237	2.1609	5.2505	2.7833	6.6433	3.0684	2.5169	3.1086	2.5658		1.7549	4.4162	4.7521	3.0660	2.5145	5.4254	5.1339	3.7897	2.6056	3.1448	7.4133	6.8066	7.0307
H14	2.1621	2.7915	1.0996	4.2237	2.1609	5.2505	2.7833	6.6433	2.5169	3.0684	2.5658	3.1086	1.7549		4.7521	4.4162	2.5145	3.0660	5.1339	5.4254	3.7897	3.1448	2.6056	7.4133	7.0307	6.8066
H15	2.7915	2.1621	4.2237	1.0996	5.2505	2.1609	6.6433	2.7833	3.1086	2.5658	3.0684	2.5169	4.4162	4.7521		1.7549	5.4254	5.1339	3.0660	2.5145	7.4133	6.8066	7.0307	3.7897	2.6056	3.1448
H16	2.7915	2.1621	4.2237	1.0996	5.2505	2.1609	6.6433	2.7833	2.5658	3.1086	2.5169	3.0684	4.7521	4.4162	1.7549		5.1339	5.4254	2.5145	3.0660	7.4133	7.0307	6.8066	3.7897	3.1448	2.6056
H17	2.7924	4.2244	2.1603	5.2495	1.0986	6.6487	2.1619	7.7706	2.5681	3.1103	4.4158	4.7516	3.0660	2.5145	5.4254	5.1339		1.7541	6.7717	6.9952	2.5050	3.0814	2.5290	8.7304	7.9372	7.7395
H18	2.7924	4.2244	2.1603	5.2495	1.0986	6.6487	2.1619	7.7706	3.1103	2.5681	4.7516	4.4158	2.5145	3.0660	5.1339	5.4254	1.7541		6.9952	6.7717	2.5050	2.5290	3.0814	8.7304	7.7395	7.9372
H19	4.2244	2.7924	5.2495	2.1603	6.6487	1.0986	7.7706	2.1619	4.4158	4.7516	2.5681	3.1103	5.4254	5.1339	3.0660	2.5145	6.7717	6.9952		1.7541	8.7304	7.9372	7.7395	2.5050	3.0814	2.5290
H20	4.2244	2.7924	5.2495	2.1603	6.6487	1.0986	7.7706	2.1619	4.7516	4.4158	3.1103	2.5681	5.1339	5.4254	2.5145	3.0660	6.9952	6.7717	1.7541		8.7304	7.7395	7.9372	2.5050	2.5290	3.0814
H21	4.7469	6.0557	3.5129	7.3106	2.1851	8.6139	1.0950	9.8701	4.9032	4.9032	6.2204	6.2204	3.7897	3.7897	7.4133	7.4133	2.5050	2.5050	8.7304	8.7304		1.7685	1.7685	10.7729	9.9914	9.9914
H22	4.2599	5.2875	2.8292	6.6844	2.1819	7.8175	1.0960	9.1824	4.7846	4.4487	5.4630	5.1714	2.6056	3.1448	6.8066	7.0307	3.0814	2.5290	7.9372	7.7395	1.7685		1.7670	9.9914	9.3132	9.4793
H23	4.2599	5.2875	2.8292	6.6844	2.1819	7.8175	1.0960	9.1824	4.4487	4.7846	5.1714	5.4630	3.1448	2.6056	7.0307	6.8066	2.5290	3.0814	7.7395	7.9372	1.7685	1.7670		9.9914	9.4793	9.3132
H24	6.0557	4.7469	7.3106	3.5129	8.6139	2.1851	9.8701	1.0950	6.2204	6.2204	4.9032	4.9032	7.4133	7.4133	3.7897	3.7897	8.7304	8.7304	2.5050	2.5050	10.7729	9.9914	9.9914		1.7685	1.7685
H25	5.2875	4.2599	6.6844	2.8292	7.8175	2.1819	9.1824	1.0960	5.4630	5.1714	4.7846	4.4487	6.8066	7.0307	2.6056	3.1448	7.9372	7.7395	3.0814	2.5290	9.9914	9.3132	9.4793	1.7685		1.7670
H26	5.2875	4.2599	6.6844	2.8292	7.8175	2.1819	9.1824	1.0960	5.1714	5.4630	4.4487	4.7846	7.0307	6.8066	3.1448	2.6056	7.7395	7.9372	2.5290	3.0814	9.9914	9.4793	9.3132	1.7685	1.7670

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.542		C1	C2	H11	109.273
C1	C2	H12	109.273		C1	C3	C5	113.698
C1	C3	H13	109.297		C1	C3	H14	109.297
C2	C1	C3	113.542		C2	C1	H9	109.273
C2	C1	H10	109.273		C2	C4	C6	113.698
C2	C4	H15	109.297		C2	C4	H16	109.297
C3	C1	H9	109.279		C3	C1	H10	109.279
C3	C5	C7	113.291		C3	C5	H17	109.200
C3	C5	H18	109.200		C4	C2	H11	109.279
C4	C2	H12	109.279		C4	C6	C8	113.291
C4	C6	H19	109.200		C4	C6	H20	109.200
C5	C3	H13	109.190		C5	C3	H14	109.190
C5	C7	H21	111.524		C5	C7	H22	111.207
C5	C7	H23	111.207		C6	C4	H15	109.190
C6	C4	H16	109.190		C6	C8	H24	111.524
C6	C8	H25	111.207		C6	C8	H26	111.207
C7	C5	H17	109.474		C7	C5	H18	109.474
C8	C6	H19	109.474		C8	C6	H20	109.474
H9	C1	H10	105.912		H11	C2	H12	105.912
H13	C3	H14	105.874		H15	C4	H16	105.874
H17	C5	H18	105.938		H19	C6	H20	105.938
H21	C7	H22	107.639		H21	C7	H23	107.639
H22	C7	H23	107.427		H24	C8	H25	107.639
H24	C8	H26	107.639		H25	C8	H26	107.427

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	-0.174
2	C	-0.174
3	C	-0.165
4	C	-0.165
5	C	-0.174
6	C	-0.174
7	C	-0.317
8	C	-0.317
9	H	0.087
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.087
16	H	0.087
17	H	0.091
18	H	0.091
19	H	0.091
20	H	0.091
21	H	0.099
22	H	0.101
23	H	0.101
24	H	0.099
25	H	0.101
26	H	0.101

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 -55.706 0.451 0.000 y 0.451 -55.219 0.000 z 0.000 0.000 -53.891

Traceless   x y z x -1.150 0.451 0.000 y 0.451 -0.421 0.000 z 0.000 0.000 1.571

Polar 3z2-r2 3.142 x2-y2 -0.486 xy 0.451 xz 0.000 yz 0.000

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

	x	y	z
x	13.312	-2.200	0.000
y	-2.200	14.831	0.000
z	0.000	0.000	11.419

<r²> (average value of r²) Ų

<r2>	685.940
(<r2>)1/2	26.190