All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-315.523327
Energy at 298.15K	-315.542631
Nuclear repulsion energy	375.295414

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 B1B95/6-31G**

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	3141	2999	0.00
2	Ag	3056	2918	0.00
3	Ag	3046	2909	0.00
4	Ag	3033	2896	0.00
5	Ag	3030	2893	0.00
6	Ag	1517	1448	0.00
7	Ag	1504	1436	0.00
8	Ag	1495	1427	0.00
9	Ag	1490	1423	0.00
10	Ag	1419	1355	0.00
11	Ag	1417	1353	0.00
12	Ag	1385	1323	0.00
13	Ag	1292	1233	0.00
14	Ag	1164	1111	0.00
15	Ag	1095	1046	0.00
16	Ag	1077	1029	0.00
17	Ag	1022	975	0.00
18	Ag	916	874	0.00
19	Ag	459	438	0.00
20	Ag	275	263	0.00
21	Ag	188	179	0.00
22	Au	3135	2993	106.56
23	Au	3100	2960	140.96
24	Au	3084	2945	0.36
25	Au	3063	2924	0.24
26	Au	1505	1437	13.29
27	Au	1336	1275	0.70
28	Au	1315	1256	0.33
29	Au	1234	1178	0.02
30	Au	1037	990	0.33
31	Au	874	835	1.05
32	Au	751	717	1.57
33	Au	731	698	6.78
34	Au	244	233	0.00
35	Au	161	153	0.00
36	Au	74	70	0.00
37	Au	46	44	0.01
38	Bg	3135	2993	0.00
39	Bg	3093	2954	0.00
40	Bg	3072	2934	0.00
41	Bg	3058	2919	0.00
42	Bg	1505	1437	0.00
43	Bg	1335	1275	0.00
44	Bg	1327	1267	0.00
45	Bg	1279	1221	0.00
46	Bg	1204	1150	0.00
47	Bg	960	916	0.00
48	Bg	799	763	0.00
49	Bg	733	700	0.00
50	Bg	247	235	0.00
51	Bg	138	132	0.00
52	Bg	108	103	0.00
53	Bu	3141	2999	73.60
54	Bu	3056	2918	80.79
55	Bu	3048	2910	145.93
56	Bu	3039	2902	22.40
57	Bu	3029	2892	1.83
58	Bu	1520	1451	8.00
59	Bu	1511	1443	1.17
60	Bu	1497	1429	0.76
61	Bu	1490	1423	0.12
62	Bu	1417	1353	5.05
63	Bu	1410	1347	0.31
64	Bu	1343	1282	2.30
65	Bu	1241	1185	3.25
66	Bu	1106	1056	5.36
67	Bu	1089	1040	0.95
68	Bu	1039	992	0.32
69	Bu	898	858	4.24
70	Bu	465	444	0.11
71	Bu	326	312	0.04
72	Bu	79	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54221.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 51770.5 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 B1B95/6-31G**

A	B	C
0.35987	0.01640	0.01606

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.762	0.000
C2	-0.002	-0.762	0.000
C3	-1.395	1.372	0.000
C4	1.395	-1.372	0.000
C5	-1.395	2.896	0.000
C6	1.395	-2.896	0.000
C7	-2.795	3.494	0.000
C8	2.795	-3.494	0.000
H9	0.556	1.124	0.876
H10	0.556	1.124	-0.876
H11	-0.556	-1.124	0.876
H12	-0.556	-1.124	-0.876
H13	-1.949	1.010	-0.876
H14	-1.949	1.010	0.876
H15	1.949	-1.010	-0.876
H16	1.949	-1.010	0.876
H17	-0.841	3.256	0.875
H18	-0.841	3.256	-0.875
H19	0.841	-3.256	0.875
H20	0.841	-3.256	-0.875
H21	-2.766	4.587	0.000
H22	-3.359	3.177	-0.882
H23	-3.359	3.177	0.882
H24	2.766	-4.587	0.000
H25	3.359	-3.177	-0.882
H26	3.359	-3.177	0.882

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		1.5242	1.5240	2.5485	2.5506	3.9147	3.9098	5.0910	1.0976	1.0976	2.1526	2.1526	2.1528	2.1528	2.7749	2.7749	2.7742	2.7742	4.1971	4.1971	4.7215	4.2318	4.2318	6.0212	5.2506	5.2506
C2	1.5242		2.5485	1.5240	3.9147	2.5506	5.0910	3.9098	2.1526	2.1526	1.0976	1.0976	2.7749	2.7749	2.1528	2.1528	4.1971	4.1971	2.7742	2.7742	6.0212	5.2506	5.2506	4.7215	4.2318	4.2318
C3	1.5240	2.5485		3.9130	1.5244	5.0991	2.5426	6.4214	2.1527	2.1527	2.7747	2.7747	1.0977	1.0977	4.1981	4.1981	2.1501	2.1501	5.2137	5.2137	3.4953	2.8099	2.8099	7.2681	6.6389	6.6389
C4	2.5485	1.5240	3.9130		5.0991	1.5244	6.4214	2.5426	2.7747	2.7747	2.1527	2.1527	4.1981	4.1981	1.0977	1.0977	5.2137	5.2137	2.1501	2.1501	7.2681	6.6389	6.6389	3.4953	2.8099	2.8099
C5	2.5506	3.9147	1.5244	5.0991		6.4294	1.5222	7.6416	2.7776	2.7776	4.1989	4.1989	2.1521	2.1521	5.2163	5.2163	1.0966	1.0966	6.6042	6.6042	2.1770	2.1715	2.1715	8.5625	7.7633	7.7633
C6	3.9147	2.5506	5.0991	1.5244	6.4294		7.6416	1.5222	4.1989	4.1989	2.7776	2.7776	5.2163	5.2163	2.1521	2.1521	6.6042	6.6042	1.0966	1.0966	8.5625	7.7633	7.7633	2.1770	2.1715	2.1715
C7	3.9098	5.0910	2.5426	6.4214	1.5222	7.6416		8.9491	4.1969	4.1969	5.2064	5.2064	2.7665	2.7665	6.6002	6.6002	2.1542	2.1542	7.7170	7.7170	1.0928	1.0940	1.0940	9.8100	9.1193	9.1193
C8	5.0910	3.9098	6.4214	2.5426	7.6416	1.5222	8.9491		5.2064	5.2064	4.1969	4.1969	6.6002	6.6002	2.7665	2.7665	7.7170	7.7170	2.1542	2.1542	9.8100	9.1193	9.1193	1.0928	1.0940	1.0940
H9	1.0976	2.1526	2.1527	2.7747	2.7776	4.1989	4.1969	5.2064		1.7517	2.5071	3.0584	3.0587	2.5075	3.0923	2.5484	2.5491	3.0926	4.3889	4.7253	4.8784	4.7576	4.4211	6.1858	5.4264	5.1340
H10	1.0976	2.1526	2.1527	2.7747	2.7776	4.1989	4.1969	5.2064	1.7517		3.0584	2.5071	2.5075	3.0587	2.5484	3.0923	3.0926	2.5491	4.7253	4.3889	4.8784	4.4211	4.7576	6.1858	5.1340	5.4264
H11	2.1526	1.0976	2.7747	2.1527	4.1989	2.7776	5.2064	4.1969	2.5071	3.0584		1.7517	3.0923	2.5484	3.0587	2.5075	4.3889	4.7253	2.5491	3.0926	6.1858	5.4264	5.1340	4.8784	4.7576	4.4211
H12	2.1526	1.0976	2.7747	2.1527	4.1989	2.7776	5.2064	4.1969	3.0584	2.5071	1.7517		2.5484	3.0923	2.5075	3.0587	4.7253	4.3889	3.0926	2.5491	6.1858	5.1340	5.4264	4.8784	4.4211	4.7576
H13	2.1528	2.7749	1.0977	4.1981	2.1521	5.2163	2.7665	6.6002	3.0587	2.5075	3.0923	2.5484		1.7513	4.3908	4.7272	3.0559	2.5046	5.3898	5.0975	3.7720	2.5855	3.1262	7.3710	6.7613	6.9859
H14	2.1528	2.7749	1.0977	4.1981	2.1521	5.2163	2.7665	6.6002	2.5075	3.0587	2.5484	3.0923	1.7513		4.7272	4.3908	2.5046	3.0559	5.0975	5.3898	3.7720	3.1262	2.5855	7.3710	6.9859	6.7613
H15	2.7749	2.1528	4.1981	1.0977	5.2163	2.1521	6.6002	2.7665	3.0923	2.5484	3.0587	2.5075	4.3908	4.7272		1.7513	5.3898	5.0975	3.0559	2.5046	7.3710	6.7613	6.9859	3.7720	2.5855	3.1262
H16	2.7749	2.1528	4.1981	1.0977	5.2163	2.1521	6.6002	2.7665	2.5484	3.0923	2.5075	3.0587	4.7272	4.3908	1.7513		5.0975	5.3898	2.5046	3.0559	7.3710	6.9859	6.7613	3.7720	3.1262	2.5855
H17	2.7742	4.1971	2.1501	5.2137	1.0966	6.6042	2.1542	7.7170	2.5491	3.0926	4.3889	4.7253	3.0559	2.5046	5.3898	5.0975		1.7504	6.7258	6.9498	2.4991	3.0718	2.5199	8.6770	7.8813	7.6831
H18	2.7742	4.1971	2.1501	5.2137	1.0966	6.6042	2.1542	7.7170	3.0926	2.5491	4.7253	4.3889	2.5046	3.0559	5.0975	5.3898	1.7504		6.9498	6.7258	2.4991	2.5199	3.0718	8.6770	7.6831	7.8813
H19	4.1971	2.7742	5.2137	2.1501	6.6042	1.0966	7.7170	2.1542	4.3889	4.7253	2.5491	3.0926	5.3898	5.0975	3.0559	2.5046	6.7258	6.9498		1.7504	8.6770	7.8813	7.6831	2.4991	3.0718	2.5199
H20	4.1971	2.7742	5.2137	2.1501	6.6042	1.0966	7.7170	2.1542	4.7253	4.3889	3.0926	2.5491	5.0975	5.3898	2.5046	3.0559	6.9498	6.7258	1.7504		8.6770	7.6831	7.8813	2.4991	2.5199	3.0718
H21	4.7215	6.0212	3.4953	7.2681	2.1770	8.5625	1.0928	9.8100	4.8784	4.8784	6.1858	6.1858	3.7720	3.7720	7.3710	7.3710	2.4991	2.4991	8.6770	8.6770		1.7652	1.7652	10.7132	9.9290	9.9290
H22	4.2318	5.2506	2.8099	6.6389	2.1715	7.7633	1.0940	9.1193	4.7576	4.4211	5.4264	5.1340	2.5855	3.1262	6.7613	6.9859	3.0718	2.5199	7.8813	7.6831	1.7652		1.7632	9.9290	9.2478	9.4144
H23	4.2318	5.2506	2.8099	6.6389	2.1715	7.7633	1.0940	9.1193	4.4211	4.7576	5.1340	5.4264	3.1262	2.5855	6.9859	6.7613	2.5199	3.0718	7.6831	7.8813	1.7652	1.7632		9.9290	9.4144	9.2478
H24	6.0212	4.7215	7.2681	3.4953	8.5625	2.1770	9.8100	1.0928	6.1858	6.1858	4.8784	4.8784	7.3710	7.3710	3.7720	3.7720	8.6770	8.6770	2.4991	2.4991	10.7132	9.9290	9.9290		1.7652	1.7652
H25	5.2506	4.2318	6.6389	2.8099	7.7633	2.1715	9.1193	1.0940	5.4264	5.1340	4.7576	4.4211	6.7613	6.9859	2.5855	3.1262	7.8813	7.6831	3.0718	2.5199	9.9290	9.2478	9.4144	1.7652		1.7632
H26	5.2506	4.2318	6.6389	2.8099	7.7633	2.1715	9.1193	1.0940	5.1340	5.4264	4.4211	4.7576	6.9859	6.7613	3.1262	2.5855	7.6831	7.8813	2.5199	3.0718	9.9290	9.4144	9.2478	1.7652	1.7632

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.454		C1	C2	H11	109.302
C1	C2	H12	109.302		C1	C3	C5	113.589
C1	C3	H13	109.323		C1	C3	H14	109.323
C2	C1	C3	113.454		C2	C1	H9	109.302
C2	C1	H10	109.302		C2	C4	C6	113.589
C2	C4	H15	109.323		C2	C4	H16	109.323
C3	C1	H9	109.317		C3	C1	H10	109.317
C3	C5	C7	113.139		C3	C5	H17	109.154
C3	C5	H18	109.154		C4	C2	H11	109.317
C4	C2	H12	109.317		C4	C6	C8	113.139
C4	C6	H19	109.154		C4	C6	H20	109.154
C5	C3	H13	109.242		C5	C3	H14	109.242
C5	C7	H21	111.661		C5	C7	H22	111.145
C5	C7	H23	111.145		C6	C4	H15	109.242
C6	C4	H16	109.242		C6	C8	H24	111.661
C6	C8	H25	111.145		C6	C8	H26	111.145
C7	C5	H17	109.619		C7	C5	H18	109.619
C8	C6	H19	109.619		C8	C6	H20	109.619
H9	C1	H10	105.871		H11	C2	H12	105.871
H13	C3	H14	105.830		H15	C4	H16	105.830
H17	C5	H18	105.899		H19	C6	H20	105.899
H21	C7	H22	107.649		H21	C7	H23	107.649
H22	C7	H23	107.393		H24	C8	H25	107.649
H24	C8	H26	107.649		H25	C8	H26	107.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.216
2	C	-0.216
3	C	-0.209
4	C	-0.209
5	C	-0.221
6	C	-0.221
7	C	-0.362
8	C	-0.362
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.108
14	H	0.108
15	H	0.108
16	H	0.108
17	H	0.112
18	H	0.112
19	H	0.112
20	H	0.112
21	H	0.117
22	H	0.118
23	H	0.118
24	H	0.117
25	H	0.118
26	H	0.118

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 -55.252 0.403 0.000 y 0.403 -54.711 0.000 z 0.000 0.000 -53.444

Traceless   x y z x -1.174 0.403 0.000 y 0.403 -0.364 0.000 z 0.000 0.000 1.538

Polar 3z2-r2 3.076 x2-y2 -0.541 xy 0.403 xz 0.000 yz 0.000

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

	x	y	z
x	13.318	-2.178	0.000
y	-2.178	14.787	0.000
z	0.000	0.000	11.409

<r²> (average value of r²) Ų

<r2>	677.212
(<r2>)1/2	26.023