All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-313.491267
Energy at 298.15K	-313.511198
Nuclear repulsion energy	375.173829

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/6-311G*

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	3228	2919	0.00
2	Ag	3172	2868	0.00
3	Ag	3164	2862	0.00
4	Ag	3157	2856	0.00
5	Ag	3150	2849	0.00
6	Ag	1642	1485	0.00
7	Ag	1630	1474	0.00
8	Ag	1621	1466	0.00
9	Ag	1618	1463	0.00
10	Ag	1561	1412	0.00
11	Ag	1552	1404	0.00
12	Ag	1520	1374	0.00
13	Ag	1420	1284	0.00
14	Ag	1249	1130	0.00
15	Ag	1137	1028	0.00
16	Ag	1120	1013	0.00
17	Ag	1080	976	0.00
18	Ag	967	875	0.00
19	Ag	506	458	0.00
20	Ag	291	263	0.00
21	Ag	210	190	0.00
22	Au	3230	2921	350.48
23	Au	3211	2904	95.81
24	Au	3184	2879	1.74
25	Au	3164	2862	0.06
26	Au	1633	1476	13.32
27	Au	1461	1322	0.56
28	Au	1435	1298	0.66
29	Au	1345	1216	0.02
30	Au	1121	1014	0.08
31	Au	950	859	0.36
32	Au	807	730	0.66
33	Au	778	703	3.65
34	Au	266	240	0.01
35	Au	171	155	0.00
36	Au	73	66	0.01
37	Au	52	47	0.00
38	Bg	3229	2920	0.00
39	Bg	3197	2891	0.00
40	Bg	3172	2869	0.00
41	Bg	3163	2861	0.00
42	Bg	1633	1476	0.00
43	Bg	1461	1322	0.00
44	Bg	1446	1308	0.00
45	Bg	1394	1261	0.00
46	Bg	1313	1187	0.00
47	Bg	1041	941	0.00
48	Bg	866	784	0.00
49	Bg	781	707	0.00
50	Bg	269	243	0.00
51	Bg	146	132	0.00
52	Bg	119	108	0.00
53	Bu	3228	2919	162.13
54	Bu	3171	2868	55.75
55	Bu	3169	2866	294.88
56	Bu	3157	2856	8.83
57	Bu	3150	2849	1.93
58	Bu	1646	1488	10.55
59	Bu	1637	1480	1.40
60	Bu	1623	1468	0.97
61	Bu	1617	1463	0.16
62	Bu	1555	1406	3.92
63	Bu	1546	1399	0.82
64	Bu	1475	1334	1.84
65	Bu	1360	1230	3.01
66	Bu	1189	1075	2.53
67	Bu	1135	1027	0.26
68	Bu	1077	974	0.43
69	Bu	954	863	1.94
70	Bu	501	453	0.13
71	Bu	364	329	0.01
72	Bu	85	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 57371.3 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 51886.6 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/6-311G*

A	B	C
0.36183	0.01633	0.01598

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.764	0.000
C2	-0.001	-0.764	0.000
C3	-1.401	1.372	0.000
C4	1.401	-1.372	0.000
C5	-1.401	2.901	0.000
C6	1.401	-2.901	0.000
C7	-2.805	3.501	0.000
C8	2.805	-3.501	0.000
H9	0.549	1.124	0.870
H10	0.549	1.124	-0.870
H11	-0.549	-1.124	0.870
H12	-0.549	-1.124	-0.870
H13	-1.950	1.014	-0.870
H14	-1.950	1.014	0.870
H15	1.950	-1.014	-0.870
H16	1.950	-1.014	0.870
H17	-0.855	3.261	0.869
H18	-0.855	3.261	-0.869
H19	0.855	-3.261	0.869
H20	0.855	-3.261	-0.869
H21	-2.772	4.586	0.000
H22	-3.367	3.191	-0.876
H23	-3.367	3.191	0.876
H24	2.772	-4.586	0.000
H25	3.367	-3.191	-0.876
H26	3.367	-3.191	0.876

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		1.5283	1.5282	2.5546	2.5554	3.9233	3.9195	5.1046	1.0889	1.0889	2.1498	2.1498	2.1504	2.1504	2.7782	2.7782	2.7793	2.7793	4.2061	4.2061	4.7217	4.2422	4.2422	6.0254	5.2668	5.2668
C2	1.5283		2.5546	1.5282	3.9233	2.5554	5.1046	3.9195	2.1498	2.1498	1.0889	1.0889	2.7782	2.7782	2.1504	2.1504	4.2061	4.2061	2.7793	2.7793	6.0254	5.2668	5.2668	4.7217	4.2422	4.2422
C3	1.5282	2.5546		3.9226	1.5283	5.1100	2.5499	6.4376	2.1495	2.1495	2.7772	2.7772	1.0890	1.0890	4.2050	4.2050	2.1500	2.1500	5.2268	5.2268	3.4940	2.8174	2.8174	7.2745	6.6576	6.6576
C4	2.5546	1.5282	3.9226		5.1100	1.5283	6.4376	2.5499	2.7772	2.7772	2.1495	2.1495	4.2050	4.2050	1.0890	1.0890	5.2268	5.2268	2.1500	2.1500	7.2745	6.6576	6.6576	3.4940	2.8174	2.8174
C5	2.5554	3.9233	1.5283	5.1100		6.4427	1.5267	7.6599	2.7778	2.7778	4.2045	4.2045	2.1488	2.1488	5.2261	5.2261	1.0881	1.0881	6.6196	6.6196	2.1724	2.1716	2.1716	8.5713	7.7850	7.7850
C6	3.9233	2.5554	5.1100	1.5283	6.4427		7.6599	1.5267	4.2045	4.2045	2.7778	2.7778	5.2261	5.2261	2.1488	2.1488	6.6196	6.6196	1.0881	1.0881	8.5713	7.7850	7.7850	2.1724	2.1716	2.1716
C7	3.9195	5.1046	2.5499	6.4376	1.5267	7.6599		8.9723	4.2018	4.2018	5.2187	5.2187	2.7701	2.7701	6.6146	6.6146	2.1480	2.1480	7.7386	7.7386	1.0857	1.0863	1.0863	9.8237	9.1454	9.1454
C8	5.1046	3.9195	6.4376	2.5499	7.6599	1.5267	8.9723		5.2187	5.2187	4.2018	4.2018	6.6146	6.6146	2.7701	2.7701	7.7386	7.7386	2.1480	2.1480	9.8237	9.1454	9.1454	1.0857	1.0863	1.0863
H9	1.0889	2.1498	2.1495	2.7772	2.7778	4.2045	4.2018	5.2187		1.7394	2.5006	3.0461	3.0464	2.5010	3.0917	2.5560	2.5576	3.0929	4.3957	4.7272	4.8755	4.7594	4.4277	6.1888	5.4408	5.1531
H10	1.0889	2.1498	2.1495	2.7772	2.7778	4.2045	4.2018	5.2187	1.7394		3.0461	2.5006	2.5010	3.0464	2.5560	3.0917	3.0929	2.5576	4.7272	4.3957	4.8755	4.4277	4.7594	6.1888	5.1531	5.4408
H11	2.1498	1.0889	2.7772	2.1495	4.2045	2.7778	5.2187	4.2018	2.5006	3.0461		1.7394	3.0917	2.5560	3.0464	2.5010	4.3957	4.7272	2.5576	3.0929	6.1888	5.4408	5.1531	4.8755	4.7594	4.4277
H12	2.1498	1.0889	2.7772	2.1495	4.2045	2.7778	5.2187	4.2018	3.0461	2.5006	1.7394		2.5560	3.0917	2.5010	3.0464	4.7272	4.3957	3.0929	2.5576	6.1888	5.1531	5.4408	4.8755	4.4277	4.7594
H13	2.1504	2.7782	1.0890	4.2050	2.1488	5.2261	2.7701	6.6146	3.0464	2.5010	3.0917	2.5560		1.7394	4.3958	4.7275	3.0453	2.4999	5.4012	5.1136	3.7674	2.5972	3.1294	7.3766	6.7786	6.9998
H14	2.1504	2.7782	1.0890	4.2050	2.1488	5.2261	2.7701	6.6146	2.5010	3.0464	2.5560	3.0917	1.7394		4.7275	4.3958	2.4999	3.0453	5.1136	5.4012	3.7674	3.1294	2.5972	7.3766	6.9998	6.7786
H15	2.7782	2.1504	4.2050	1.0890	5.2261	2.1488	6.6146	2.7701	3.0917	2.5560	3.0464	2.5010	4.3958	4.7275		1.7394	5.4012	5.1136	3.0453	2.4999	7.3766	6.7786	6.9998	3.7674	2.5972	3.1294
H16	2.7782	2.1504	4.2050	1.0890	5.2261	2.1488	6.6146	2.7701	2.5560	3.0917	2.5010	3.0464	4.7275	4.3958	1.7394		5.1136	5.4012	2.4999	3.0453	7.3766	6.9998	6.7786	3.7674	3.1294	2.5972
H17	2.7793	4.2061	2.1500	5.2268	1.0881	6.6196	2.1480	7.7386	2.5576	3.0929	4.3957	4.7272	3.0453	2.4999	5.4012	5.1136		1.7388	6.7434	6.9640	2.4867	3.0595	2.5127	8.6889	7.9058	7.7107
H18	2.7793	4.2061	2.1500	5.2268	1.0881	6.6196	2.1480	7.7386	3.0929	2.5576	4.7272	4.3957	2.4999	3.0453	5.1136	5.4012	1.7388		6.9640	6.7434	2.4867	2.5127	3.0595	8.6889	7.7107	7.9058
H19	4.2061	2.7793	5.2268	2.1500	6.6196	1.0881	7.7386	2.1480	4.3957	4.7272	2.5576	3.0929	5.4012	5.1136	3.0453	2.4999	6.7434	6.9640		1.7388	8.6889	7.9058	7.7107	2.4867	3.0595	2.5127
H20	4.2061	2.7793	5.2268	2.1500	6.6196	1.0881	7.7386	2.1480	4.7272	4.3957	3.0929	2.5576	5.1136	5.4012	2.4999	3.0453	6.9640	6.7434	1.7388		8.6889	7.7107	7.9058	2.4867	2.5127	3.0595
H21	4.7217	6.0254	3.4940	7.2745	2.1724	8.5713	1.0857	9.8237	4.8755	4.8755	6.1888	6.1888	3.7674	3.7674	7.3766	7.3766	2.4867	2.4867	8.6889	8.6889		1.7522	1.7522	10.7175	9.9463	9.9463
H22	4.2422	5.2668	2.8174	6.6576	2.1716	7.7850	1.0863	9.1454	4.7594	4.4277	5.4408	5.1531	2.5972	3.1294	6.7786	6.9998	3.0595	2.5127	7.9058	7.7107	1.7522		1.7522	9.9463	9.2771	9.4412
H23	4.2422	5.2668	2.8174	6.6576	2.1716	7.7850	1.0863	9.1454	4.4277	4.7594	5.1531	5.4408	3.1294	2.5972	6.9998	6.7786	2.5127	3.0595	7.7107	7.9058	1.7522	1.7522		9.9463	9.4412	9.2771
H24	6.0254	4.7217	7.2745	3.4940	8.5713	2.1724	9.8237	1.0857	6.1888	6.1888	4.8755	4.8755	7.3766	7.3766	3.7674	3.7674	8.6889	8.6889	2.4867	2.4867	10.7175	9.9463	9.9463		1.7522	1.7522
H25	5.2668	4.2422	6.6576	2.8174	7.7850	2.1716	9.1454	1.0863	5.4408	5.1531	4.7594	4.4277	6.7786	6.9998	2.5972	3.1294	7.9058	7.7107	3.0595	2.5127	9.9463	9.2771	9.4412	1.7522		1.7522
H26	5.2668	4.2422	6.6576	2.8174	7.7850	2.1716	9.1454	1.0863	5.1531	5.4408	4.4277	4.7594	6.9998	6.7786	3.1294	2.5972	7.7107	7.9058	2.5127	3.0595	9.9463	9.4412	9.2771	1.7522	1.7522

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.398		C1	C2	H11	109.298
C1	C2	H12	109.298		C1	C3	C5	113.449
C1	C3	H13	109.352		C1	C3	H14	109.352
C2	C1	C3	113.398		C2	C1	H9	109.298
C2	C1	H10	109.298		C2	C4	C6	113.449
C2	C4	H15	109.352		C2	C4	H16	109.352
C3	C1	H9	109.285		C3	C1	H10	109.285
C3	C5	C7	113.163		C3	C5	H17	109.363
C3	C5	H18	109.363		C4	C2	H11	109.285
C4	C2	H12	109.285		C4	C6	C8	113.163
C4	C6	H19	109.363		C4	C6	H20	109.363
C5	C3	H13	109.211		C5	C3	H14	109.211
C5	C7	H21	111.408		C5	C7	H22	111.301
C5	C7	H23	111.301		C6	C4	H15	109.211
C6	C4	H16	109.211		C6	C8	H24	111.408
C6	C8	H25	111.301		C6	C8	H26	111.301
C7	C5	H17	109.321		C7	C5	H18	109.321
C8	C6	H19	109.321		C8	C6	H20	109.321
H9	C1	H10	106.010		H11	C2	H12	106.010
H13	C3	H14	105.996		H15	C4	H16	105.996
H17	C5	H18	106.064		H19	C6	H20	106.064
H21	C7	H22	107.559		H21	C7	H23	107.559
H22	C7	H23	107.511		H24	C8	H25	107.559
H24	C8	H26	107.559		H25	C8	H26	107.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.402
2	C	-0.402
3	C	-0.399
4	C	-0.399
5	C	-0.401
6	C	-0.401
7	C	-0.612
8	C	-0.612
9	H	0.201
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.199
14	H	0.199
15	H	0.199
16	H	0.199
17	H	0.199
18	H	0.199
19	H	0.199
20	H	0.199
21	H	0.208
22	H	0.203
23	H	0.203
24	H	0.208
25	H	0.203
26	H	0.203

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 -57.715 0.796 0.000 y 0.796 -56.863 0.000 z 0.000 0.000 -54.629

Traceless   x y z x -1.969 0.796 0.000 y 0.796 -0.691 0.000 z 0.000 0.000 2.660

Polar 3z2-r2 5.320 x2-y2 -0.851 xy 0.796 xz 0.000 yz 0.000

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

	x	y	z
x	13.256	-1.804	0.000
y	-1.804	14.392	0.000
z	0.000	0.000	11.427

<r²> (average value of r²) Ų

<r2>	681.122
(<r2>)1/2	26.098