All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-315.659315
Energy at 298.15K	-315.678538
Nuclear repulsion energy	371.292277

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/SDD

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	3120	2999	0.00
2	Ag	3030	2912	0.00
3	Ag	3025	2908	0.00
4	Ag	3013	2896	0.00
5	Ag	3011	2894	0.00
6	Ag	1532	1473	0.00
7	Ag	1521	1462	0.00
8	Ag	1513	1455	0.00
9	Ag	1509	1451	0.00
10	Ag	1432	1377	0.00
11	Ag	1401	1347	0.00
12	Ag	1389	1336	0.00
13	Ag	1318	1267	0.00
14	Ag	1162	1117	0.00
15	Ag	1098	1055	0.00
16	Ag	1076	1034	0.00
17	Ag	1011	972	0.00
18	Ag	913	878	0.00
19	Ag	468	450	0.00
20	Ag	272	261	0.00
21	Ag	194	186	0.00
22	Au	3120	2999	253.63
23	Au	3096	2976	140.13
24	Au	3068	2950	1.75
25	Au	3046	2928	0.02
26	Au	1520	1461	22.79
27	Au	1333	1281	0.64
28	Au	1317	1266	0.28
29	Au	1244	1196	0.16
30	Au	1046	1006	0.69
31	Au	891	856	2.06
32	Au	766	736	3.82
33	Au	739	710	13.91
34	Au	228	219	0.00
35	Au	147	141	0.00
36	Au	64	61	0.00
37	Au	43	42	0.01
38	Bg	3119	2998	0.00
39	Bg	3082	2963	0.00
40	Bg	3055	2937	0.00
41	Bg	3041	2923	0.00
42	Bg	1520	1461	0.00
43	Bg	1334	1282	0.00
44	Bg	1323	1272	0.00
45	Bg	1284	1234	0.00
46	Bg	1218	1171	0.00
47	Bg	973	935	0.00
48	Bg	816	785	0.00
49	Bg	744	715	0.00
50	Bg	230	221	0.00
51	Bg	124	119	0.00
52	Bg	102	98	0.00
53	Bu	3120	2999	126.74
54	Bu	3029	2912	51.15
55	Bu	3028	2911	273.58
56	Bu	3018	2901	11.05
57	Bu	3010	2893	0.98
58	Bu	1536	1477	29.85
59	Bu	1527	1467	4.44
60	Bu	1516	1458	2.33
61	Bu	1509	1451	0.01
62	Bu	1432	1377	19.14
63	Bu	1401	1347	2.18
64	Bu	1360	1307	0.22
65	Bu	1271	1222	2.59
66	Bu	1116	1072	18.06
67	Bu	1089	1047	2.71
68	Bu	1028	988	0.73
69	Bu	895	860	7.18
70	Bu	468	450	0.18
71	Bu	335	322	0.17
72	Bu	81	78	0.03

Unscaled Zero Point Vibrational Energy (zpe) 54202.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 52104.5 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/SDD

A	B	C
0.35314	0.01601	0.01568

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.772	0.000
C2	-0.002	-0.772	0.000
C3	-1.416	1.385	0.000
C4	1.416	-1.385	0.000
C5	-1.416	2.930	0.000
C6	1.416	-2.930	0.000
C7	-2.837	3.532	0.000
C8	2.837	-3.532	0.000
H9	0.554	1.134	0.882
H10	0.554	1.134	-0.882
H11	-0.554	-1.134	0.882
H12	-0.554	-1.134	-0.882
H13	-1.969	1.023	-0.882
H14	-1.969	1.023	0.882
H15	1.969	-1.023	-0.882
H16	1.969	-1.023	0.882
H17	-0.864	3.291	0.882
H18	-0.864	3.291	-0.882
H19	0.864	-3.291	0.882
H20	0.864	-3.291	-0.882
H21	-2.807	4.630	0.000
H22	-3.400	3.211	-0.887
H23	-3.400	3.211	0.887
H24	2.807	-4.630	0.000
H25	3.400	-3.211	-0.887
H26	3.400	-3.211	0.887

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		1.5447	1.5442	2.5795	2.5813	3.9629	3.9590	5.1543	1.1021	1.1021	2.1733	2.1733	2.1734	2.1734	2.8056	2.8056	2.8056	2.8056	4.2466	4.2466	4.7722	4.2785	4.2785	6.0876	5.3105	5.3105
C2	1.5447		2.5795	1.5442	3.9629	2.5813	5.1543	3.9590	2.1733	2.1733	1.1021	1.1021	2.8056	2.8056	2.1734	2.1734	4.2466	4.2466	2.8056	2.8056	6.0876	5.3105	5.3105	4.7722	4.2785	4.2785
C3	1.5442	2.5795		3.9611	1.5447	5.1608	2.5748	6.5010	2.1730	2.1730	2.8050	2.8050	1.1021	1.1021	4.2465	4.2465	2.1717	2.1717	5.2765	5.2765	3.5310	2.8386	2.8386	7.3497	6.7157	6.7157
C4	2.5795	1.5442	3.9611		5.1608	1.5447	6.5010	2.5748	2.8050	2.8050	2.1730	2.1730	4.2465	4.2465	1.1021	1.1021	5.2765	5.2765	2.1717	2.1717	7.3497	6.7157	6.7157	3.5310	2.8386	2.8386
C5	2.5813	3.9629	1.5447	5.1608		6.5076	1.5434	7.7356	2.8075	2.8075	4.2470	4.2470	2.1722	2.1722	5.2781	5.2781	1.1012	1.1012	6.6839	6.6839	2.1974	2.1916	2.1916	8.6595	7.8540	7.8540
C6	3.9629	2.5813	5.1608	1.5447	6.5076		7.7356	1.5434	4.2470	4.2470	2.8075	2.8075	5.2781	5.2781	2.1722	2.1722	6.6839	6.6839	1.1012	1.1012	8.6595	7.8540	7.8540	2.1974	2.1916	2.1916
C7	3.9590	5.1543	2.5748	6.5010	1.5434	7.7356		9.0606	4.2457	4.2457	5.2694	5.2694	2.7977	2.7977	6.6800	6.6800	2.1743	2.1743	7.8123	7.8123	1.0982	1.0989	1.0989	9.9238	9.2279	9.2279
C8	5.1543	3.9590	6.5010	2.5748	7.7356	1.5434	9.0606		5.2694	5.2694	4.2457	4.2457	6.6800	6.6800	2.7977	2.7977	7.8123	7.8123	2.1743	2.1743	9.9238	9.2279	9.2279	1.0982	1.0989	1.0989
H9	1.1021	2.1733	2.1730	2.8050	2.8075	4.2470	4.2457	5.2694		1.7642	2.5253	3.0805	3.0807	2.5256	3.1254	2.5800	2.5812	3.1262	4.4366	4.7743	4.9294	4.8040	4.4664	6.2518	5.4873	5.1942
H10	1.1021	2.1733	2.1730	2.8050	2.8075	4.2470	4.2457	5.2694	1.7642		3.0805	2.5253	2.5256	3.0807	2.5800	3.1254	3.1262	2.5812	4.7743	4.4366	4.9294	4.4664	4.8040	6.2518	5.1942	5.4873
H11	2.1733	1.1021	2.8050	2.1730	4.2470	2.8075	5.2694	4.2457	2.5253	3.0805		1.7642	3.1254	2.5800	3.0807	2.5256	4.4366	4.7743	2.5812	3.1262	6.2518	5.4873	5.1942	4.9294	4.8040	4.4664
H12	2.1733	1.1021	2.8050	2.1730	4.2470	2.8075	5.2694	4.2457	3.0805	2.5253	1.7642		2.5800	3.1254	2.5256	3.0807	4.7743	4.4366	3.1262	2.5812	6.2518	5.1942	5.4873	4.9294	4.4664	4.8040
H13	2.1734	2.8056	1.1021	4.2465	2.1722	5.2781	2.7977	6.6800	3.0807	2.5256	3.1254	2.5800		1.7640	4.4376	4.7754	3.0783	2.5231	5.4542	5.1612	3.8068	2.6143	3.1566	7.4532	6.8375	7.0627
H14	2.1734	2.8056	1.1021	4.2465	2.1722	5.2781	2.7977	6.6800	2.5256	3.0807	2.5800	3.1254	1.7640		4.7754	4.4376	2.5231	3.0783	5.1612	5.4542	3.8068	3.1566	2.6143	7.4532	7.0627	6.8375
H15	2.8056	2.1734	4.2465	1.1021	5.2781	2.1722	6.6800	2.7977	3.1254	2.5800	3.0807	2.5256	4.4376	4.7754		1.7640	5.4542	5.1612	3.0783	2.5231	7.4532	6.8375	7.0627	3.8068	2.6143	3.1566
H16	2.8056	2.1734	4.2465	1.1021	5.2781	2.1722	6.6800	2.7977	2.5800	3.1254	2.5256	3.0807	4.7754	4.4376	1.7640		5.1612	5.4542	2.5231	3.0783	7.4532	7.0627	6.8375	3.8068	3.1566	2.6143
H17	2.8056	4.2466	2.1717	5.2765	1.1012	6.6839	2.1743	7.8123	2.5812	3.1262	4.4366	4.7743	3.0783	2.5231	5.4542	5.1612		1.7630	6.8056	7.0302	2.5195	3.0931	2.5377	8.7752	7.9741	7.7755
H18	2.8056	4.2466	2.1717	5.2765	1.1012	6.6839	2.1743	7.8123	3.1262	2.5812	4.7743	4.4366	2.5231	3.0783	5.1612	5.4542	1.7630		7.0302	6.8056	2.5195	2.5377	3.0931	8.7752	7.7755	7.9741
H19	4.2466	2.8056	5.2765	2.1717	6.6839	1.1012	7.8123	2.1743	4.4366	4.7743	2.5812	3.1262	5.4542	5.1612	3.0783	2.5231	6.8056	7.0302		1.7630	8.7752	7.9741	7.7755	2.5195	3.0931	2.5377
H20	4.2466	2.8056	5.2765	2.1717	6.6839	1.1012	7.8123	2.1743	4.7743	4.4366	3.1262	2.5812	5.1612	5.4542	2.5231	3.0783	7.0302	6.8056	1.7630		8.7752	7.7755	7.9741	2.5195	2.5377	3.0931
H21	4.7722	6.0876	3.5310	7.3497	2.1974	8.6595	1.0982	9.9238	4.9294	4.9294	6.2518	6.2518	3.8068	3.8068	7.4532	7.4532	2.5195	2.5195	8.7752	8.7752		1.7755	1.7755	10.8296	10.0400	10.0400
H22	4.2785	5.3105	2.8386	6.7157	2.1916	7.8540	1.0989	9.2279	4.8040	4.4664	5.4873	5.1942	2.6143	3.1566	6.8375	7.0627	3.0931	2.5377	7.9741	7.7755	1.7755		1.7740	10.0400	9.3531	9.5198
H23	4.2785	5.3105	2.8386	6.7157	2.1916	7.8540	1.0989	9.2279	4.4664	4.8040	5.1942	5.4873	3.1566	2.6143	7.0627	6.8375	2.5377	3.0931	7.7755	7.9741	1.7755	1.7740		10.0400	9.5198	9.3531
H24	6.0876	4.7722	7.3497	3.5310	8.6595	2.1974	9.9238	1.0982	6.2518	6.2518	4.9294	4.9294	7.4532	7.4532	3.8068	3.8068	8.7752	8.7752	2.5195	2.5195	10.8296	10.0400	10.0400		1.7755	1.7755
H25	5.3105	4.2785	6.7157	2.8386	7.8540	2.1916	9.2279	1.0989	5.4873	5.1942	4.8040	4.4664	6.8375	7.0627	2.6143	3.1566	7.9741	7.7755	3.0931	2.5377	10.0400	9.3531	9.5198	1.7755		1.7740
H26	5.3105	4.2785	6.7157	2.8386	7.8540	2.1916	9.2279	1.0989	5.1942	5.4873	4.4664	4.8040	7.0627	6.8375	3.1566	2.6143	7.7755	7.9741	2.5377	3.0931	10.0400	9.5198	9.3531	1.7755	1.7740

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.247		C1	C2	H11	109.250
C1	C2	H12	109.250		C1	C3	C5	113.374
C1	C3	H13	109.290		C1	C3	H14	109.290
C2	C1	C3	113.247		C2	C1	H9	109.250
C2	C1	H10	109.250		C2	C4	C6	113.374
C2	C4	H15	109.290		C2	C4	H16	109.290
C3	C1	H9	109.262		C3	C1	H10	109.262
C3	C5	C7	112.985		C3	C5	H17	109.175
C3	C5	H18	109.175		C4	C2	H11	109.262
C4	C2	H12	109.262		C4	C6	C8	112.985
C4	C6	H19	109.175		C4	C6	H20	109.175
C5	C3	H13	109.167		C5	C3	H14	109.167
C5	C7	H21	111.463		C5	C7	H22	110.965
C5	C7	H23	110.965		C6	C4	H15	109.167
C6	C4	H16	109.167		C6	C8	H24	111.463
C6	C8	H25	110.965		C6	C8	H26	110.965
C7	C5	H17	109.468		C7	C5	H18	109.468
C8	C6	H19	109.468		C8	C6	H20	109.468
H9	C1	H10	106.338		H11	C2	H12	106.338
H13	C3	H14	106.310		H15	C4	H16	106.310
H17	C5	H18	106.352		H19	C6	H20	106.352
H21	C7	H22	107.822		H21	C7	H23	107.822
H22	C7	H23	107.637		H24	C8	H25	107.822
H24	C8	H26	107.822		H25	C8	H26	107.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.331
2	C	-0.331
3	C	-0.313
4	C	-0.313
5	C	-0.311
6	C	-0.311
7	C	-0.650
8	C	-0.650
9	H	0.169
10	H	0.169
11	H	0.169
12	H	0.169
13	H	0.167
14	H	0.167
15	H	0.167
16	H	0.167
17	H	0.174
18	H	0.174
19	H	0.174
20	H	0.174
21	H	0.198
22	H	0.193
23	H	0.193
24	H	0.198
25	H	0.193
26	H	0.193

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 -55.580 0.837 0.000 y 0.837 -55.085 0.000 z 0.000 0.000 -52.941

Traceless   x y z x -1.567 0.837 0.000 y 0.837 -0.824 0.000 z 0.000 0.000 2.392

Polar 3z2-r2 4.784 x2-y2 -0.495 xy 0.837 xz 0.000 yz 0.000

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

	x	y	z
x	12.886	-2.148	0.000
y	-2.148	14.231	0.000
z	0.000	0.000	10.842

<r²> (average value of r²) Ų

<r2>	692.609
(<r2>)1/2	26.317