All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-54.388735
Energy at 298.15K	-54.408511
Nuclear repulsion energy	214.560582

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 HF/CEP-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	3270	2936	0.00
2	Ag	3215	2887	0.00
3	Ag	3204	2877	0.00
4	Ag	3203	2877	0.00
5	Ag	3195	2869	0.00
6	Ag	1637	1470	0.00
7	Ag	1625	1460	0.00
8	Ag	1617	1452	0.00
9	Ag	1614	1450	0.00
10	Ag	1570	1409	0.00
11	Ag	1551	1393	0.00
12	Ag	1509	1355	0.00
13	Ag	1403	1260	0.00
14	Ag	1244	1117	0.00
15	Ag	1141	1024	0.00
16	Ag	1124	1009	0.00
17	Ag	1080	970	0.00
18	Ag	966	867	0.00
19	Ag	497	446	0.00
20	Ag	288	259	0.00
21	Ag	206	185	0.00
22	Au	3280	2946	517.93
23	Au	3264	2931	56.27
24	Au	3240	2909	1.25
25	Au	3221	2893	0.27
26	Au	1626	1460	11.11
27	Au	1450	1302	0.59
28	Au	1422	1277	0.62
29	Au	1327	1191	0.00
30	Au	1107	994	0.17
31	Au	927	832	0.35
32	Au	787	707	0.65
33	Au	756	679	3.25
34	Au	261	234	0.00
35	Au	171	153	0.00
36	Au	74	66	0.00
37	Au	51	46	0.01
38	Bg	3278	2943	0.00
39	Bg	3251	2919	0.00
40	Bg	3229	2900	0.00
41	Bg	3218	2890	0.00
42	Bg	1626	1460	0.00
43	Bg	1449	1301	0.00
44	Bg	1438	1291	0.00
45	Bg	1380	1239	0.00
46	Bg	1271	1142	0.00
47	Bg	1019	915	0.00
48	Bg	844	758	0.00
49	Bg	761	684	0.00
50	Bg	264	237	0.00
51	Bg	146	131	0.00
52	Bg	118	106	0.00
53	Bu	3270	2936	195.89
54	Bu	3214	2886	114.47
55	Bu	3208	2881	296.50
56	Bu	3199	2873	39.57
57	Bu	3196	2870	1.72
58	Bu	1638	1471	6.59
59	Bu	1633	1466	0.42
60	Bu	1619	1453	0.56
61	Bu	1614	1449	0.50
62	Bu	1560	1401	1.74
63	Bu	1539	1382	0.65
64	Bu	1460	1311	4.24
65	Bu	1342	1205	9.19
66	Bu	1181	1061	1.24
67	Bu	1138	1022	0.32
68	Bu	1083	972	0.37
69	Bu	951	854	1.98
70	Bu	494	444	0.14
71	Bu	356	320	0.00
72	Bu	82	74	0.00

Unscaled Zero Point Vibrational Energy (zpe) 57594.0 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 51719.4 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 HF/CEP-31G*

A	B	C
0.35522	0.01614	0.01580

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.770	0.000
C2	-0.002	-0.770	0.000
C3	-1.414	1.376	0.000
C4	1.414	-1.376	0.000
C5	-1.414	2.917	0.000
C6	1.414	-2.917	0.000
C7	-2.835	3.510	0.000
C8	2.835	-3.510	0.000
H9	0.549	1.130	0.876
H10	0.549	1.130	-0.876
H11	-0.549	-1.130	0.876
H12	-0.549	-1.130	-0.876
H13	-1.962	1.016	-0.876
H14	-1.962	1.016	0.876
H15	1.962	-1.016	-0.876
H16	1.962	-1.016	0.876
H17	-0.870	3.279	0.876
H18	-0.870	3.279	-0.876
H19	0.870	-3.279	0.876
H20	0.870	-3.279	-0.876
H21	-2.809	4.602	0.000
H22	-3.394	3.188	-0.882
H23	-3.394	3.188	0.882
H24	2.809	-4.602	0.000
H25	3.394	-3.188	-0.882
H26	3.394	-3.188	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		1.5403	1.5401	2.5695	2.5714	3.9480	3.9439	5.1329	1.0941	1.0941	2.1640	2.1640	2.1644	2.1644	2.7933	2.7933	2.7968	2.7968	4.2330	4.2330	4.7522	4.2610	4.2610	6.0613	5.2870	5.2870
C2	1.5403		2.5695	1.5401	3.9480	2.5714	5.1329	3.9439	2.1640	2.1640	1.0941	1.0941	2.7933	2.7933	2.1644	2.1644	4.2330	4.2330	2.7968	2.7968	6.0613	5.2870	5.2870	4.7522	4.2610	4.2610
C3	1.5401	2.5695		3.9467	1.5402	5.1409	2.5634	6.4755	2.1638	2.1638	2.7928	2.7928	1.0943	1.0943	4.2298	4.2298	2.1644	2.1644	5.2590	5.2590	3.5142	2.8250	2.8250	7.3195	6.6880	6.6880
C4	2.5695	1.5401	3.9467		5.1409	1.5402	6.4755	2.5634	2.7928	2.7928	2.1638	2.1638	4.2298	4.2298	1.0943	1.0943	5.2590	5.2590	2.1644	2.1644	7.3195	6.6880	6.6880	3.5142	2.8250	2.8250
C5	2.5714	3.9480	1.5402	5.1409		6.4827	1.5400	7.7043	2.7951	2.7951	4.2301	4.2301	2.1630	2.1630	5.2569	5.2569	1.0935	1.0935	6.6612	6.6612	2.1878	2.1847	2.1847	8.6234	7.8206	7.8206
C6	3.9480	2.5714	5.1409	1.5402	6.4827		7.7043	1.5400	4.2301	4.2301	2.7951	2.7951	5.2569	5.2569	2.1630	2.1630	6.6612	6.6612	1.0935	1.0935	8.6234	7.8206	7.8206	2.1878	2.1847	2.1847
C7	3.9439	5.1329	2.5634	6.4755	1.5400	7.7043		9.0238	4.2288	4.2288	5.2464	5.2464	2.7833	2.7833	6.6534	6.6534	2.1644	2.1644	7.7836	7.7836	1.0923	1.0930	1.0930	9.8822	9.1893	9.1893
C8	5.1329	3.9439	6.4755	2.5634	7.7043	1.5400	9.0238		5.2464	5.2464	4.2288	4.2288	6.6534	6.6534	2.7833	2.7833	7.7836	7.7836	2.1644	2.1644	9.8822	9.1893	9.1893	1.0923	1.0930	1.0930
H9	1.0941	2.1640	2.1638	2.7928	2.7951	4.2301	4.2288	5.2464		1.7525	2.5131	3.0638	3.0642	2.5136	3.1106	2.5700	2.5749	3.1147	4.4211	4.7558	4.9089	4.7827	4.4476	6.2236	5.4621	5.1712
H10	1.0941	2.1640	2.1638	2.7928	2.7951	4.2301	4.2288	5.2464	1.7525		3.0638	2.5131	2.5136	3.0642	2.5700	3.1106	3.1147	2.5749	4.7558	4.4211	4.9089	4.4476	4.7827	6.2236	5.1712	5.4621
H11	2.1640	1.0941	2.7928	2.1638	4.2301	2.7951	5.2464	4.2288	2.5131	3.0638		1.7525	3.1106	2.5700	3.0642	2.5136	4.4211	4.7558	2.5749	3.1147	6.2236	5.4621	5.1712	4.9089	4.7827	4.4476
H12	2.1640	1.0941	2.7928	2.1638	4.2301	2.7951	5.2464	4.2288	3.0638	2.5131	1.7525		2.5700	3.1106	2.5136	3.0642	4.7558	4.4211	3.1147	2.5749	6.2236	5.1712	5.4621	4.9089	4.4476	4.7827
H13	2.1644	2.7933	1.0943	4.2298	2.1630	5.2569	2.7833	6.6534	3.0642	2.5136	3.1106	2.5700		1.7524	4.4193	4.7541	3.0634	2.5126	5.4352	5.1450	3.7868	2.6012	3.1399	7.4228	6.8091	7.0326
H14	2.1644	2.7933	1.0943	4.2298	2.1630	5.2569	2.7833	6.6534	2.5136	3.0642	2.5700	3.1106	1.7524		4.7541	4.4193	2.5126	3.0634	5.1450	5.4352	3.7868	3.1399	2.6012	7.4228	7.0326	6.8091
H15	2.7933	2.1644	4.2298	1.0943	5.2569	2.1630	6.6534	2.7833	3.1106	2.5700	3.0642	2.5136	4.4193	4.7541		1.7524	5.4352	5.1450	3.0634	2.5126	7.4228	6.8091	7.0326	3.7868	2.6012	3.1399
H16	2.7933	2.1644	4.2298	1.0943	5.2569	2.1630	6.6534	2.7833	2.5700	3.1106	2.5136	3.0642	4.7541	4.4193	1.7524		5.1450	5.4352	2.5126	3.0634	7.4228	7.0326	6.8091	3.7868	3.1399	2.6012
H17	2.7968	4.2330	2.1644	5.2590	1.0935	6.6612	2.1644	7.7836	2.5749	3.1147	4.4211	4.7558	3.0634	2.5126	5.4352	5.1450		1.7525	6.7851	7.0077	2.5058	3.0780	2.5260	8.7414	7.9433	7.7461
H18	2.7968	4.2330	2.1644	5.2590	1.0935	6.6612	2.1644	7.7836	3.1147	2.5749	4.7558	4.4211	2.5126	3.0634	5.1450	5.4352	1.7525		7.0077	6.7851	2.5058	2.5260	3.0780	8.7414	7.7461	7.9433
H19	4.2330	2.7968	5.2590	2.1644	6.6612	1.0935	7.7836	2.1644	4.4211	4.7558	2.5749	3.1147	5.4352	5.1450	3.0634	2.5126	6.7851	7.0077		1.7525	8.7414	7.9433	7.7461	2.5058	3.0780	2.5260
H20	4.2330	2.7968	5.2590	2.1644	6.6612	1.0935	7.7836	2.1644	4.7558	4.4211	3.1147	2.5749	5.1450	5.4352	2.5126	3.0634	7.0077	6.7851	1.7525		8.7414	7.7461	7.9433	2.5058	2.5260	3.0780
H21	4.7522	6.0613	3.5142	7.3195	2.1878	8.6234	1.0923	9.8822	4.9089	4.9089	6.2236	6.2236	3.7868	3.7868	7.4228	7.4228	2.5058	2.5058	8.7414	8.7414		1.7663	1.7663	10.7830	9.9970	9.9970
H22	4.2610	5.2870	2.8250	6.6880	2.1847	7.8206	1.0930	9.1893	4.7827	4.4476	5.4621	5.1712	2.6012	3.1399	6.8091	7.0326	3.0780	2.5260	7.9433	7.7461	1.7663		1.7650	9.9970	9.3129	9.4786
H23	4.2610	5.2870	2.8250	6.6880	2.1847	7.8206	1.0930	9.1893	4.4476	4.7827	5.1712	5.4621	3.1399	2.6012	7.0326	6.8091	2.5260	3.0780	7.7461	7.9433	1.7663	1.7650		9.9970	9.4786	9.3129
H24	6.0613	4.7522	7.3195	3.5142	8.6234	2.1878	9.8822	1.0923	6.2236	6.2236	4.9089	4.9089	7.4228	7.4228	3.7868	3.7868	8.7414	8.7414	2.5058	2.5058	10.7830	9.9970	9.9970		1.7663	1.7663
H25	5.2870	4.2610	6.6880	2.8250	7.8206	2.1847	9.1893	1.0930	5.4621	5.1712	4.7827	4.4476	6.8091	7.0326	2.6012	3.1399	7.9433	7.7461	3.0780	2.5260	9.9970	9.3129	9.4786	1.7663		1.7650
H26	5.2870	4.2610	6.6880	2.8250	7.8206	2.1847	9.1893	1.0930	5.1712	5.4621	4.4476	4.7827	7.0326	6.8091	3.1399	2.6012	7.7461	7.9433	2.5260	3.0780	9.9970	9.4786	9.3129	1.7663	1.7650

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.052		C1	C2	H11	109.287
C1	C2	H12	109.287		C1	C3	C5	113.182
C1	C3	H13	109.319		C1	C3	H14	109.319
C2	C1	C3	113.052		C2	C1	H9	109.287
C2	C1	H10	109.287		C2	C4	C6	113.182
C2	C4	H15	109.319		C2	C4	H16	109.319
C3	C1	H9	109.284		C3	C1	H10	109.284
C3	C5	C7	112.653		C3	C5	H17	109.363
C3	C5	H18	109.363		C4	C2	H11	109.284
C4	C2	H12	109.284		C4	C6	C8	112.653
C4	C6	H19	109.363		C4	C6	H20	109.363
C5	C3	H13	109.204		C5	C3	H14	109.204
C5	C7	H21	111.289		C5	C7	H22	111.001
C5	C7	H23	111.001		C6	C4	H15	109.204
C6	C4	H16	109.204		C6	C8	H24	111.289
C6	C8	H25	111.001		C6	C8	H26	111.001
C7	C5	H17	109.376		C7	C5	H18	109.376
C8	C6	H19	109.376		C8	C6	H20	109.376
H9	C1	H10	106.433		H11	C2	H12	106.433
H13	C3	H14	106.388		H15	C4	H16	106.388
H17	C5	H18	106.522		H19	C6	H20	106.522
H21	C7	H22	107.852		H21	C7	H23	107.852
H22	C7	H23	107.690		H24	C8	H25	107.852
H24	C8	H26	107.852		H25	C8	H26	107.690

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.167
2	C	-0.167
3	C	-0.210
4	C	-0.210
5	C	-0.070
6	C	-0.070
7	C	-0.286
8	C	-0.286
9	H	0.070
10	H	0.070
11	H	0.070
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070
17	H	0.071
18	H	0.071
19	H	0.071
20	H	0.071
21	H	0.135
22	H	0.089
23	H	0.089
24	H	0.135
25	H	0.089
26	H	0.089

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 -56.978 1.143 0.000 y 1.143 -56.407 0.000 z 0.000 0.000 -53.314

Traceless   x y z x -2.118 1.143 0.000 y 1.143 -1.261 0.000 z 0.000 0.000 3.378

Polar 3z2-r2 6.757 x2-y2 -0.571 xy 1.143 xz 0.000 yz 0.000

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

	x	y	z
x	12.576	-2.156	0.000
y	-2.156	13.723	0.000
z	0.000	0.000	10.380

<r²> (average value of r²) Ų

<r2>	546.590
(<r2>)1/2	23.379