All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-313.539590
Energy at 298.15K	-313.558901
Nuclear repulsion energy	371.142956

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 PBEPBE/3-21G

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	3051	3023	0.00
2	Ag	2975	2948	0.00
3	Ag	2970	2943	0.00
4	Ag	2956	2929	0.00
5	Ag	2952	2926	0.00
6	Ag	1525	1511	0.00
7	Ag	1509	1495	0.00
8	Ag	1497	1484	0.00
9	Ag	1492	1479	0.00
10	Ag	1407	1394	0.00
11	Ag	1357	1345	0.00
12	Ag	1349	1337	0.00
13	Ag	1296	1285	0.00
14	Ag	1135	1125	0.00
15	Ag	1051	1042	0.00
16	Ag	1031	1021	0.00
17	Ag	982	973	0.00
18	Ag	892	884	0.00
19	Ag	463	459	0.00
20	Ag	270	268	0.00
21	Ag	192	190	0.00
22	Au	3050	3022	126.20
23	Au	3028	3000	68.78
24	Au	3004	2977	0.71
25	Au	2982	2955	0.06
26	Au	1519	1505	18.61
27	Au	1337	1325	0.57
28	Au	1319	1307	0.17
29	Au	1232	1221	0.25
30	Au	1055	1046	0.87
31	Au	883	875	2.08
32	Au	755	748	2.79
33	Au	729	722	12.12
34	Au	243	241	0.00
35	Au	163	162	0.00
36	Au	77	76	0.00
37	Au	45	44	0.00
38	Bg	3049	3022	0.00
39	Bg	3016	2989	0.00
40	Bg	2992	2965	0.00
41	Bg	2977	2950	0.00
42	Bg	1519	1505	0.00
43	Bg	1338	1326	0.00
44	Bg	1326	1314	0.00
45	Bg	1281	1269	0.00
46	Bg	1192	1181	0.00
47	Bg	972	963	0.00
48	Bg	806	798	0.00
49	Bg	733	727	0.00
50	Bg	246	244	0.00
51	Bg	141	139	0.00
52	Bg	108	107	0.00
53	Bu	3051	3023	67.87
54	Bu	2975	2948	106.91
55	Bu	2972	2945	84.88
56	Bu	2963	2936	4.38
57	Bu	2952	2925	0.84
58	Bu	1526	1512	16.51
59	Bu	1517	1503	3.94
60	Bu	1501	1488	0.73
61	Bu	1492	1478	0.01
62	Bu	1407	1395	10.52
63	Bu	1359	1346	2.64
64	Bu	1335	1322	0.97
65	Bu	1250	1238	0.80
66	Bu	1090	1080	20.46
67	Bu	1045	1036	0.53
68	Bu	988	979	0.37
69	Bu	876	868	5.39
70	Bu	463	459	0.16
71	Bu	332	329	0.14
72	Bu	83	82	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53322.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 52837.1 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 PBEPBE/3-21G

A	B	C
0.34738	0.01610	0.01576

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.773	0.000
C2	-0.002	-0.773	0.000
C3	-1.424	1.371	0.000
C4	1.424	-1.371	0.000
C5	-1.424	2.918	0.000
C6	1.424	-2.918	0.000
C7	-2.857	3.499	0.000
C8	2.857	-3.499	0.000
H9	0.551	1.137	0.892
H10	0.551	1.137	-0.892
H11	-0.551	-1.137	0.892
H12	-0.551	-1.137	-0.892
H13	-1.973	1.008	-0.892
H14	-1.973	1.008	0.892
H15	1.973	-1.008	-0.892
H16	1.973	-1.008	0.892
H17	-0.874	3.279	0.891
H18	-0.874	3.279	-0.891
H19	0.874	-3.279	0.891
H20	0.874	-3.279	-0.891
H21	-2.841	4.604	0.000
H22	-3.411	3.161	-0.894
H23	-3.411	3.161	0.894
H24	2.841	-4.604	0.000
H25	3.411	-3.161	-0.894
H26	3.411	-3.161	0.894

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		1.5468	1.5465	2.5736	2.5757	3.9562	3.9499	5.1386	1.1086	1.1086	2.1794	2.1794	2.1799	2.1799	2.8025	2.8025	2.8001	2.8001	4.2401	4.2401	4.7702	4.2595	4.2595	6.0807	5.2816	5.2816
C2	1.5468		2.5736	1.5465	3.9562	2.5757	5.1386	3.9499	2.1794	2.1794	1.1086	1.1086	2.8025	2.8025	2.1799	2.1799	4.2401	4.2401	2.8001	2.8001	6.0807	5.2816	5.2816	4.7702	4.2595	4.2595
C3	1.5465	2.5736		3.9544	1.5468	5.1493	2.5651	6.4846	2.1798	2.1798	2.8018	2.8018	1.1087	1.1087	4.2426	4.2426	2.1763	2.1763	5.2635	5.2635	3.5292	2.8190	2.8190	7.3414	6.6869	6.6869
C4	2.5736	1.5465	3.9544		5.1493	1.5468	6.4846	2.5651	2.8018	2.8018	2.1798	2.1798	4.2426	4.2426	1.1087	1.1087	5.2635	5.2635	2.1763	2.1763	7.3414	6.6869	6.6869	3.5292	2.8190	2.8190
C5	2.5757	3.9562	1.5468	5.1493		6.4945	1.5457	7.7143	2.8053	2.8053	4.2429	4.2429	2.1788	2.1788	5.2680	5.2680	1.1077	1.1077	6.6697	6.6697	2.2020	2.1918	2.1918	8.6472	7.8184	7.8184
C6	3.9562	2.5757	5.1493	1.5468	6.4945		7.7143	1.5457	4.2429	4.2429	2.8053	2.8053	5.2680	5.2680	2.1788	2.1788	6.6697	6.6697	1.1077	1.1077	8.6472	7.8184	7.8184	2.2020	2.1918	2.1918
C7	3.9499	5.1386	2.5651	6.4846	1.5457	7.7143		9.0344	4.2411	4.2411	5.2542	5.2542	2.7900	2.7900	6.6661	6.6661	2.1845	2.1845	7.7885	7.7885	1.1044	1.1053	1.1053	9.9058	9.1887	9.1887
C8	5.1386	3.9499	6.4846	2.5651	7.7143	1.5457	9.0344		5.2542	5.2542	4.2411	4.2411	6.6661	6.6661	2.7900	2.7900	7.7885	7.7885	2.1845	2.1845	9.9058	9.1887	9.1887	1.1044	1.1053	1.1053
H9	1.1086	2.1794	2.1798	2.8018	2.8053	4.2429	4.2411	5.2542		1.7844	2.5262	3.0928	3.0936	2.5273	3.1314	2.5734	2.5730	3.1306	4.4277	4.7734	4.9316	4.7937	4.4483	6.2446	5.4624	5.1620
H10	1.1086	2.1794	2.1798	2.8018	2.8053	4.2429	4.2411	5.2542	1.7844		3.0928	2.5262	2.5273	3.0936	2.5734	3.1314	3.1306	2.5730	4.7734	4.4277	4.9316	4.4483	4.7937	6.2446	5.1620	5.4624
H11	2.1794	1.1086	2.8018	2.1798	4.2429	2.8053	5.2542	4.2411	2.5262	3.0928		1.7844	3.1314	2.5734	3.0936	2.5273	4.4277	4.7734	2.5730	3.1306	6.2446	5.4624	5.1620	4.9316	4.7937	4.4483
H12	2.1794	1.1086	2.8018	2.1798	4.2429	2.8053	5.2542	4.2411	3.0928	2.5262	1.7844		2.5734	3.1314	2.5273	3.0936	4.7734	4.4277	3.1306	2.5730	6.2446	5.1620	5.4624	4.9316	4.4483	4.7937
H13	2.1799	2.8025	1.1087	4.2426	2.1788	5.2680	2.7900	6.6661	3.0936	2.5273	3.1314	2.5734		1.7839	4.4315	4.7770	3.0898	2.5234	5.4465	5.1464	3.8053	2.5886	3.1451	7.4474	6.8089	7.0393
H14	2.1799	2.8025	1.1087	4.2426	2.1788	5.2680	2.7900	6.6661	2.5273	3.0936	2.5734	3.1314	1.7839		4.7770	4.4315	2.5234	3.0898	5.1464	5.4465	3.8053	3.1451	2.5886	7.4474	7.0393	6.8089
H15	2.8025	2.1799	4.2426	1.1087	5.2680	2.1788	6.6661	2.7900	3.1314	2.5734	3.0936	2.5273	4.4315	4.7770		1.7839	5.4465	5.1464	3.0898	2.5234	7.4474	6.8089	7.0393	3.8053	2.5886	3.1451
H16	2.8025	2.1799	4.2426	1.1087	5.2680	2.1788	6.6661	2.7900	2.5734	3.1314	2.5273	3.0936	4.7770	4.4315	1.7839		5.1464	5.4465	2.5234	3.0898	7.4474	7.0393	6.8089	3.8053	3.1451	2.5886
H17	2.8001	4.2401	2.1763	5.2635	1.1077	6.6697	2.1845	7.7885	2.5730	3.1306	4.4277	4.7734	3.0898	2.5234	5.4465	5.1464		1.7823	6.7874	7.0175	2.5333	3.1041	2.5391	8.7600	7.9384	7.7350
H18	2.8001	4.2401	2.1763	5.2635	1.1077	6.6697	2.1845	7.7885	3.1306	2.5730	4.7734	4.4277	2.5234	3.0898	5.1464	5.4465	1.7823		7.0175	6.7874	2.5333	2.5391	3.1041	8.7600	7.7350	7.9384
H19	4.2401	2.8001	5.2635	2.1763	6.6697	1.1077	7.7885	2.1845	4.4277	4.7734	2.5730	3.1306	5.4465	5.1464	3.0898	2.5234	6.7874	7.0175		1.7823	8.7600	7.9384	7.7350	2.5333	3.1041	2.5391
H20	4.2401	2.8001	5.2635	2.1763	6.6697	1.1077	7.7885	2.1845	4.7734	4.4277	3.1306	2.5730	5.1464	5.4465	2.5234	3.0898	7.0175	6.7874	1.7823		8.7600	7.7350	7.9384	2.5333	2.5391	3.1041
H21	4.7702	6.0807	3.5292	7.3414	2.2020	8.6472	1.1044	9.9058	4.9316	4.9316	6.2446	6.2446	3.8053	3.8053	7.4474	7.4474	2.5333	2.5333	8.7600	8.7600		1.7906	1.7906	10.8197	10.0085	10.0085
H22	4.2595	5.2816	2.8190	6.6869	2.1918	7.8184	1.1053	9.1887	4.7937	4.4483	5.4624	5.1620	2.5886	3.1451	6.8089	7.0393	3.1041	2.5391	7.9384	7.7350	1.7906		1.7888	10.0085	9.2998	9.4702
H23	4.2595	5.2816	2.8190	6.6869	2.1918	7.8184	1.1053	9.1887	4.4483	4.7937	5.1620	5.4624	3.1451	2.5886	7.0393	6.8089	2.5391	3.1041	7.7350	7.9384	1.7906	1.7888		10.0085	9.4702	9.2998
H24	6.0807	4.7702	7.3414	3.5292	8.6472	2.2020	9.9058	1.1044	6.2446	6.2446	4.9316	4.9316	7.4474	7.4474	3.8053	3.8053	8.7600	8.7600	2.5333	2.5333	10.8197	10.0085	10.0085		1.7906	1.7906
H25	5.2816	4.2595	6.6869	2.8190	7.8184	2.1918	9.1887	1.1053	5.4624	5.1620	4.7937	4.4483	6.8089	7.0393	2.5886	3.1451	7.9384	7.7350	3.1041	2.5391	10.0085	9.2998	9.4702	1.7906		1.7888
H26	5.2816	4.2595	6.6869	2.8190	7.8184	2.1918	9.1887	1.1053	5.1620	5.4624	4.4483	4.7937	7.0393	6.8089	3.1451	2.5886	7.7350	7.9384	2.5391	3.1041	10.0085	9.4702	9.2998	1.7906	1.7888

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.604		C1	C2	H11	109.205
C1	C2	H12	109.205		C1	C3	C5	112.745
C1	C3	H13	109.259		C1	C3	H14	109.259
C2	C1	C3	112.604		C2	C1	H9	109.205
C2	C1	H10	109.205		C2	C4	C6	112.745
C2	C4	H15	109.259		C2	C4	H16	109.259
C3	C1	H9	109.254		C3	C1	H10	109.254
C3	C5	C7	112.084		C3	C5	H17	109.017
C3	C5	H18	109.017		C4	C2	H11	109.254
C4	C2	H12	109.254		C4	C6	C8	112.084
C4	C6	H19	109.017		C4	C6	H20	109.017
C5	C3	H13	109.151		C5	C3	H14	109.151
C5	C7	H21	111.298		C5	C7	H22	110.442
C5	C7	H23	110.442		C6	C4	H15	109.151
C6	C4	H16	109.151		C6	C8	H24	111.298
C6	C8	H25	110.442		C6	C8	H26	110.442
C7	C5	H17	109.730		C7	C5	H18	109.730
C8	C6	H19	109.730		C8	C6	H20	109.730
H9	C1	H10	107.172		H11	C2	H12	107.172
H13	C3	H14	107.117		H15	C4	H16	107.117
H17	C5	H18	107.131		H19	C6	H20	107.131
H21	C7	H22	108.262		H21	C7	H23	108.262
H22	C7	H23	108.033		H24	C8	H25	108.262
H24	C8	H26	108.262		H25	C8	H26	108.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.392
2	C	-0.392
3	C	-0.385
4	C	-0.385
5	C	-0.409
6	C	-0.409
7	C	-0.594
8	C	-0.594
9	H	0.196
10	H	0.196
11	H	0.196
12	H	0.196
13	H	0.195
14	H	0.195
15	H	0.195
16	H	0.195
17	H	0.199
18	H	0.199
19	H	0.199
20	H	0.199
21	H	0.199
22	H	0.199
23	H	0.199
24	H	0.199
25	H	0.199
26	H	0.199

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 -55.410 0.231 0.000 y 0.231 -55.028 0.000 z 0.000 0.000 -53.974

Traceless   x y z x -0.909 0.231 0.000 y 0.231 -0.336 0.000 z 0.000 0.000 1.245

Polar 3z2-r2 2.490 x2-y2 -0.382 xy 0.231 xz 0.000 yz 0.000

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

	x	y	z
x	12.823	-2.230	0.000
y	-2.230	14.278	0.000
z	0.000	0.000	10.946

<r²> (average value of r²) Ų

<r2>	689.565
(<r2>)1/2	26.260