All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-315.746023
Energy at 298.15K	-315.765365
Nuclear repulsion energy	372.999240

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/6-31+G**

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	3099	2988	0.00
2	Ag	3029	2920	0.00
3	Ag	3017	2909	0.00
4	Ag	3005	2897	0.00
5	Ag	3003	2895	0.00
6	Ag	1514	1460	0.00
7	Ag	1502	1448	0.00
8	Ag	1494	1440	0.00
9	Ag	1490	1436	0.00
10	Ag	1417	1366	0.00
11	Ag	1406	1355	0.00
12	Ag	1388	1338	0.00
13	Ag	1303	1256	0.00
14	Ag	1154	1112	0.00
15	Ag	1073	1034	0.00
16	Ag	1054	1017	0.00
17	Ag	1004	968	0.00
18	Ag	905	872	0.00
19	Ag	470	453	0.00
20	Ag	273	264	0.00
21	Ag	195	188	0.00
22	Au	3095	2984	144.94
23	Au	3066	2956	148.01
24	Au	3046	2937	1.24
25	Au	3026	2918	0.20
26	Au	1503	1449	16.56
27	Au	1338	1290	0.71
28	Au	1318	1270	0.58
29	Au	1236	1191	0.00
30	Au	1040	1003	0.19
31	Au	882	850	0.67
32	Au	757	730	1.08
33	Au	732	706	4.43
34	Au	243	234	0.00
35	Au	161	155	0.00
36	Au	71	68	0.01
37	Au	47	45	0.00
38	Bg	3094	2984	0.00
39	Bg	3057	2947	0.00
40	Bg	3035	2926	0.00
41	Bg	3023	2915	0.00
42	Bg	1503	1449	0.00
43	Bg	1338	1290	0.00
44	Bg	1328	1280	0.00
45	Bg	1281	1235	0.00
46	Bg	1205	1162	0.00
47	Bg	965	930	0.00
48	Bg	807	778	0.00
49	Bg	736	710	0.00
50	Bg	246	237	0.00
51	Bg	138	133	0.00
52	Bg	110	106	0.00
53	Bu	3099	2988	93.04
54	Bu	3028	2920	101.17
55	Bu	3020	2912	188.57
56	Bu	3011	2903	11.12
57	Bu	3001	2894	2.23
58	Bu	1518	1464	11.53
59	Bu	1508	1454	2.76
60	Bu	1496	1442	1.47
61	Bu	1489	1436	0.07
62	Bu	1416	1365	4.81
63	Bu	1406	1356	1.85
64	Bu	1351	1302	2.02
65	Bu	1251	1207	2.38
66	Bu	1100	1060	4.83
67	Bu	1069	1031	0.25
68	Bu	1013	977	0.54
69	Bu	889	857	2.79
70	Bu	469	452	0.14
71	Bu	337	325	0.02
72	Bu	81	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53883.5 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 51954.5 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/6-31+G**

A	B	C
0.35753	0.01615	0.01582

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.767	0.000
C2	-0.002	-0.767	0.000
C3	-1.402	1.385	0.000
C4	1.402	-1.385	0.000
C5	-1.402	2.920	0.000
C6	1.402	-2.920	0.000
C7	-2.810	3.527	0.000
C8	2.810	-3.527	0.000
H9	0.557	1.128	0.879
H10	0.557	1.128	-0.879
H11	-0.557	-1.128	0.879
H12	-0.557	-1.128	-0.879
H13	-1.957	1.025	-0.878
H14	-1.957	1.025	0.878
H15	1.957	-1.025	-0.878
H16	1.957	-1.025	0.878
H17	-0.848	3.281	0.878
H18	-0.848	3.281	-0.878
H19	0.848	-3.281	0.878
H20	0.848	-3.281	-0.878
H21	-2.774	4.622	0.000
H22	-3.377	3.212	-0.884
H23	-3.377	3.212	0.884
H24	2.774	-4.622	0.000
H25	3.377	-3.212	-0.884
H26	3.377	-3.212	0.884

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		1.5347	1.5344	2.5679	2.5702	3.9441	3.9399	5.1306	1.0999	1.0999	2.1626	2.1626	2.1628	2.1628	2.7938	2.7938	2.7951	2.7951	4.2279	4.2279	4.7506	4.2637	4.2637	6.0605	5.2923	5.2923
C2	1.5347		2.5679	1.5344	3.9441	2.5702	5.1306	3.9399	2.1626	2.1626	1.0999	1.0999	2.7938	2.7938	2.1628	2.1628	4.2279	4.2279	2.7951	2.7951	6.0605	5.2923	5.2923	4.7506	4.2637	4.2637
C3	1.5344	2.5679		3.9423	1.5345	5.1381	2.5627	6.4708	2.1624	2.1624	2.7935	2.7935	1.1000	1.1000	4.2268	4.2268	2.1611	2.1611	5.2546	5.2546	3.5155	2.8319	2.8319	7.3166	6.6904	6.6904
C4	2.5679	1.5344	3.9423		5.1381	1.5345	6.4708	2.5627	2.7935	2.7935	2.1624	2.1624	4.2268	4.2268	1.1000	1.1000	5.2546	5.2546	2.1611	2.1611	7.3166	6.6904	6.6904	3.5155	2.8319	2.8319
C5	2.5702	3.9441	1.5345	5.1381		6.4783	1.5329	7.7008	2.7966	2.7966	4.2276	4.2276	2.1614	2.1614	5.2553	5.2553	1.0990	1.0990	6.6548	6.6548	2.1863	2.1834	2.1834	8.6212	7.8248	7.8248
C6	3.9441	2.5702	5.1381	1.5345	6.4783		7.7008	1.5329	4.2276	4.2276	2.7966	2.7966	5.2553	5.2553	2.1614	2.1614	6.6548	6.6548	1.0990	1.0990	8.6212	7.8248	7.8248	2.1863	2.1834	2.1834
C7	3.9399	5.1306	2.5627	6.4708	1.5329	7.7008		9.0187	4.2263	4.2263	5.2456	5.2456	2.7856	2.7856	6.6493	6.6493	2.1629	2.1629	7.7782	7.7782	1.0956	1.0966	1.0966	9.8787	9.1911	9.1911
C8	5.1306	3.9399	6.4708	2.5627	7.7008	1.5329	9.0187		5.2456	5.2456	4.2263	4.2263	6.6493	6.6493	2.7856	2.7856	7.7782	7.7782	2.1629	2.1629	9.8787	9.1911	9.1911	1.0956	1.0966	1.0966
H9	1.0999	2.1626	2.1624	2.7935	2.7966	4.2276	4.2263	5.2456		1.7572	2.5161	3.0689	3.0691	2.5163	3.1117	2.5681	2.5710	3.1137	4.4186	4.7549	4.9069	4.7883	4.4519	6.2251	5.4681	5.1761
H10	1.0999	2.1626	2.1624	2.7935	2.7966	4.2276	4.2263	5.2456	1.7572		3.0689	2.5161	2.5163	3.0691	2.5681	3.1117	3.1137	2.5710	4.7549	4.4186	4.9069	4.4519	4.7883	6.2251	5.1761	5.4681
H11	2.1626	1.0999	2.7935	2.1624	4.2276	2.7966	5.2456	4.2263	2.5161	3.0689		1.7572	3.1117	2.5681	3.0691	2.5163	4.4186	4.7549	2.5710	3.1137	6.2251	5.4681	5.1761	4.9069	4.7883	4.4519
H12	2.1626	1.0999	2.7935	2.1624	4.2276	2.7966	5.2456	4.2263	3.0689	2.5161	1.7572		2.5681	3.1117	2.5163	3.0691	4.7549	4.4186	3.1137	2.5710	6.2251	5.1761	5.4681	4.9069	4.4519	4.7883
H13	2.1628	2.7938	1.1000	4.2268	2.1614	5.2553	2.7856	6.6493	3.0691	2.5163	3.1117	2.5681		1.7569	4.4186	4.7551	3.0668	2.5140	5.4310	5.1391	3.7921	2.6080	3.1479	7.4193	6.8122	7.0366
H14	2.1628	2.7938	1.1000	4.2268	2.1614	5.2553	2.7856	6.6493	2.5163	3.0691	2.5681	3.1117	1.7569		4.7551	4.4186	2.5140	3.0668	5.1391	5.4310	3.7921	3.1479	2.6080	7.4193	7.0366	6.8122
H15	2.7938	2.1628	4.2268	1.1000	5.2553	2.1614	6.6493	2.7856	3.1117	2.5681	3.0691	2.5163	4.4186	4.7551		1.7569	5.4310	5.1391	3.0668	2.5140	7.4193	6.8122	7.0366	3.7921	2.6080	3.1479
H16	2.7938	2.1628	4.2268	1.1000	5.2553	2.1614	6.6493	2.7856	2.5681	3.1117	2.5163	3.0691	4.7551	4.4186	1.7569		5.1391	5.4310	2.5140	3.0668	7.4193	7.0366	6.8122	3.7921	3.1479	2.6080
H17	2.7951	4.2279	2.1611	5.2546	1.0990	6.6548	2.1629	7.7782	2.5710	3.1137	4.4186	4.7549	3.0668	2.5140	5.4310	5.1391		1.7560	6.7777	7.0015	2.5058	3.0828	2.5294	8.7379	7.9450	7.7471
H18	2.7951	4.2279	2.1611	5.2546	1.0990	6.6548	2.1629	7.7782	3.1137	2.5710	4.7549	4.4186	2.5140	3.0668	5.1391	5.4310	1.7560		7.0015	6.7777	2.5058	2.5294	3.0828	8.7379	7.7471	7.9450
H19	4.2279	2.7951	5.2546	2.1611	6.6548	1.0990	7.7782	2.1629	4.4186	4.7549	2.5710	3.1137	5.4310	5.1391	3.0668	2.5140	6.7777	7.0015		1.7560	8.7379	7.9450	7.7471	2.5058	3.0828	2.5294
H20	4.2279	2.7951	5.2546	2.1611	6.6548	1.0990	7.7782	2.1629	4.7549	4.4186	3.1137	2.5710	5.1391	5.4310	2.5140	3.0668	7.0015	6.7777	1.7560		8.7379	7.7471	7.9450	2.5058	2.5294	3.0828
H21	4.7506	6.0605	3.5155	7.3166	2.1863	8.6212	1.0956	9.8787	4.9069	4.9069	6.2251	6.2251	3.7921	3.7921	7.4193	7.4193	2.5058	2.5058	8.7379	8.7379		1.7697	1.7697	10.7815	9.9999	9.9999
H22	4.2637	5.2923	2.8319	6.6904	2.1834	7.8248	1.0966	9.1911	4.7883	4.4519	5.4681	5.1761	2.6080	3.1479	6.8122	7.0366	3.0828	2.5294	7.9450	7.7471	1.7697		1.7687	9.9999	9.3216	9.4879
H23	4.2637	5.2923	2.8319	6.6904	2.1834	7.8248	1.0966	9.1911	4.4519	4.7883	5.1761	5.4681	3.1479	2.6080	7.0366	6.8122	2.5294	3.0828	7.7471	7.9450	1.7697	1.7687		9.9999	9.4879	9.3216
H24	6.0605	4.7506	7.3166	3.5155	8.6212	2.1863	9.8787	1.0956	6.2251	6.2251	4.9069	4.9069	7.4193	7.4193	3.7921	3.7921	8.7379	8.7379	2.5058	2.5058	10.7815	9.9999	9.9999		1.7697	1.7697
H25	5.2923	4.2637	6.6904	2.8319	7.8248	2.1834	9.1911	1.0966	5.4681	5.1761	4.7883	4.4519	6.8122	7.0366	2.6080	3.1479	7.9450	7.7471	3.0828	2.5294	9.9999	9.3216	9.4879	1.7697		1.7687
H26	5.2923	4.2637	6.6904	2.8319	7.8248	2.1834	9.1911	1.0966	5.1761	5.4681	4.4519	4.7883	7.0366	6.8122	3.1479	2.6080	7.7471	7.9450	2.5294	3.0828	9.9999	9.4879	9.3216	1.7697	1.7687

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.587		C1	C2	H11	109.234
C1	C2	H12	109.234		C1	C3	C5	113.756
C1	C3	H13	109.258		C1	C3	H14	109.258
C2	C1	C3	113.587		C2	C1	H9	109.234
C2	C1	H10	109.234		C2	C4	C6	113.756
C2	C4	H15	109.258		C2	C4	H16	109.258
C3	C1	H9	109.237		C3	C1	H10	109.237
C3	C5	C7	113.328		C3	C5	H17	109.175
C3	C5	H18	109.175		C4	C2	H11	109.237
C4	C2	H12	109.237		C4	C6	C8	113.328
C4	C6	H19	109.175		C4	C6	H20	109.175
C5	C3	H13	109.142		C5	C3	H14	109.142
C5	C7	H21	111.478		C5	C7	H22	111.181
C5	C7	H23	111.181		C6	C4	H15	109.142
C6	C4	H16	109.142		C6	C8	H24	111.478
C6	C8	H25	111.181		C6	C8	H26	111.181
C7	C5	H17	109.427		C7	C5	H18	109.427
C8	C6	H19	109.427		C8	C6	H20	109.427
H9	C1	H10	106.034		H11	C2	H12	106.034
H13	C3	H14	105.995		H15	C4	H16	105.995
H17	C5	H18	106.050		H19	C6	H20	106.050
H21	C7	H22	107.657		H21	C7	H23	107.657
H22	C7	H23	107.496		H24	C8	H25	107.657
H24	C8	H26	107.657		H25	C8	H26	107.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.179
2	C	-0.179
3	C	-0.257
4	C	-0.257
5	C	-0.122
6	C	-0.122
7	C	-0.684
8	C	-0.684
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.134
14	H	0.134
15	H	0.134
16	H	0.134
17	H	0.136
18	H	0.136
19	H	0.136
20	H	0.136
21	H	0.143
22	H	0.144
23	H	0.144
24	H	0.143
25	H	0.144
26	H	0.144

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 -57.667 0.535 0.000 y 0.535 -56.748 0.000 z 0.000 0.000 -54.880

Traceless   x y z x -1.853 0.535 0.000 y 0.535 -0.475 0.000 z 0.000 0.000 2.328

Polar 3z2-r2 4.656 x2-y2 -0.919 xy 0.535 xz 0.000 yz 0.000

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

	x	y	z
x	14.955	-2.163	0.000
y	-2.163	16.214	0.000
z	0.000	0.000	12.273

<r²> (average value of r²) Ų

<r2>	688.039
(<r2>)1/2	26.231