All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-315.602087
Energy at 298.15K	-315.621439
Nuclear repulsion energy	374.074827

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 B3PW91/6-31G*

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	3127	2992	0.00
2	Ag	3049	2917	0.00
3	Ag	3038	2906	0.00
4	Ag	3024	2893	0.00
5	Ag	3023	2892	0.00
6	Ag	1535	1468	0.00
7	Ag	1522	1456	0.00
8	Ag	1513	1447	0.00
9	Ag	1509	1443	0.00
10	Ag	1435	1372	0.00
11	Ag	1427	1365	0.00
12	Ag	1401	1341	0.00
13	Ag	1310	1253	0.00
14	Ag	1168	1118	0.00
15	Ag	1093	1045	0.00
16	Ag	1076	1030	0.00
17	Ag	1022	978	0.00
18	Ag	919	879	0.00
19	Ag	468	448	0.00
20	Ag	276	264	0.00
21	Ag	194	185	0.00
22	Au	3123	2988	122.90
23	Au	3091	2957	142.52
24	Au	3072	2939	1.11
25	Au	3051	2919	0.14
26	Au	1524	1458	14.33
27	Au	1352	1293	0.58
28	Au	1331	1273	0.35
29	Au	1246	1192	0.03
30	Au	1048	1003	0.34
31	Au	886	847	1.10
32	Au	759	726	1.71
33	Au	735	704	7.21
34	Au	246	235	0.00
35	Au	162	155	0.00
36	Au	73	69	0.00
37	Au	47	45	0.00
38	Bg	3123	2988	0.00
39	Bg	3082	2949	0.00
40	Bg	3060	2927	0.00
41	Bg	3047	2915	0.00
42	Bg	1524	1458	0.00
43	Bg	1352	1294	0.00
44	Bg	1341	1283	0.00
45	Bg	1293	1237	0.00
46	Bg	1215	1162	0.00
47	Bg	971	929	0.00
48	Bg	810	775	0.00
49	Bg	738	706	0.00
50	Bg	249	238	0.00
51	Bg	138	132	0.00
52	Bg	111	106	0.00
53	Bu	3127	2992	81.47
54	Bu	3049	2917	87.27
55	Bu	3040	2909	162.95
56	Bu	3031	2900	10.29
57	Bu	3021	2890	1.56
58	Bu	1538	1471	9.27
59	Bu	1529	1463	1.53
60	Bu	1515	1450	0.86
61	Bu	1508	1443	0.10
62	Bu	1433	1371	5.05
63	Bu	1424	1362	0.90
64	Bu	1361	1302	2.07
65	Bu	1257	1203	2.78
66	Bu	1113	1064	6.76
67	Bu	1089	1042	0.57
68	Bu	1036	991	0.33
69	Bu	902	863	4.13
70	Bu	470	449	0.13
71	Bu	335	320	0.05
72	Bu	81	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54390.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 52035.0 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 B3PW91/6-31G*

A	B	C
0.35812	0.01629	0.01595

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.765	0.000
C2	-0.002	-0.765	0.000
C3	-1.399	1.378	0.000
C4	1.399	-1.378	0.000
C5	-1.399	2.907	0.000
C6	1.399	-2.907	0.000
C7	-2.802	3.509	0.000
C8	2.802	-3.509	0.000
H9	0.557	1.127	0.878
H10	0.557	1.127	-0.878
H11	-0.557	-1.127	0.878
H12	-0.557	-1.127	-0.878
H13	-1.954	1.016	-0.878
H14	-1.954	1.016	0.878
H15	1.954	-1.016	-0.878
H16	1.954	-1.016	0.878
H17	-0.844	3.269	0.878
H18	-0.844	3.269	-0.878
H19	0.844	-3.269	0.878
H20	0.844	-3.269	-0.878
H21	-2.769	4.605	0.000
H22	-3.369	3.194	-0.884
H23	-3.369	3.194	0.884
H24	2.769	-4.605	0.000
H25	3.369	-3.194	-0.884
H26	3.369	-3.194	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		1.5293	1.5291	2.5574	2.5597	3.9283	3.9236	5.1093	1.1004	1.1004	2.1590	2.1590	2.1592	2.1592	2.7843	2.7843	2.7851	2.7851	4.2128	4.2128	4.7358	4.2481	4.2481	6.0407	5.2713	5.2713
C2	1.5293		2.5574	1.5291	3.9283	2.5597	5.1093	3.9236	2.1590	2.1590	1.1004	1.1004	2.7843	2.7843	2.1592	2.1592	4.2128	4.2128	2.7851	2.7851	6.0407	5.2713	5.2713	4.7358	4.2481	4.2481
C3	1.5291	2.5574		3.9266	1.5292	5.1171	2.5519	6.4442	2.1589	2.1589	2.7840	2.7840	1.1005	1.1005	4.2123	4.2123	2.1573	2.1573	5.2336	5.2336	3.5061	2.8217	2.8217	7.2914	6.6642	6.6642
C4	2.5574	1.5291	3.9266		5.1171	1.5292	6.4442	2.5519	2.7840	2.7840	2.1589	2.1589	4.2123	4.2123	1.1005	1.1005	5.2336	5.2336	2.1573	2.1573	7.2914	6.6642	6.6642	3.5061	2.8217	2.8217
C5	2.5597	3.9283	1.5292	5.1171		6.4520	1.5269	7.6690	2.7871	2.7871	4.2130	4.2130	2.1580	2.1580	5.2347	5.2347	1.0995	1.0995	6.6288	6.6288	2.1820	2.1787	2.1787	8.5908	7.7931	7.7931
C6	3.9283	2.5597	5.1171	1.5292	6.4520		7.6690	1.5269	4.2130	4.2130	2.7871	2.7871	5.2347	5.2347	2.1580	2.1580	6.6288	6.6288	1.0995	1.0995	8.5908	7.7931	7.7931	2.1820	2.1787	2.1787
C7	3.9236	5.1093	2.5519	6.4442	1.5269	7.6690		8.9811	4.2111	4.2111	5.2249	5.2249	2.7762	2.7762	6.6233	6.6233	2.1589	2.1589	7.7463	7.7463	1.0961	1.0970	1.0970	9.8426	9.1537	9.1537
C8	5.1093	3.9236	6.4442	2.5519	7.6690	1.5269	8.9811		5.2249	5.2249	4.2111	4.2111	6.6233	6.6233	2.7762	2.7762	7.7463	7.7463	2.1589	2.1589	9.8426	9.1537	9.1537	1.0961	1.0970	1.0970
H9	1.1004	2.1590	2.1589	2.7840	2.7871	4.2130	4.2111	5.2249		1.7565	2.5139	3.0668	3.0670	2.5143	3.1025	2.5575	2.5599	3.1043	4.4047	4.7418	4.8926	4.7746	4.4374	6.2059	5.4476	5.1545
H10	1.1004	2.1590	2.1589	2.7840	2.7871	4.2130	4.2111	5.2249	1.7565		3.0668	2.5139	2.5143	3.0670	2.5575	3.1025	3.1043	2.5599	4.7418	4.4047	4.8926	4.4374	4.7746	6.2059	5.1545	5.4476
H11	2.1590	1.1004	2.7840	2.1589	4.2130	2.7871	5.2249	4.2111	2.5139	3.0668		1.7565	3.1025	2.5575	3.0670	2.5143	4.4047	4.7418	2.5599	3.1043	6.2059	5.4476	5.1545	4.8926	4.7746	4.4374
H12	2.1590	1.1004	2.7840	2.1589	4.2130	2.7871	5.2249	4.2111	3.0668	2.5139	1.7565		2.5575	3.1025	2.5143	3.0670	4.7418	4.4047	3.1043	2.5599	6.2059	5.1545	5.4476	4.8926	4.4374	4.7746
H13	2.1592	2.7843	1.1005	4.2123	2.1580	5.2347	2.7762	6.6233	3.0670	2.5143	3.1025	2.5575		1.7562	4.4052	4.7424	3.0646	2.5118	5.4103	5.1174	3.7838	2.5970	3.1386	7.3943	6.7866	7.0117
H14	2.1592	2.7843	1.1005	4.2123	2.1580	5.2347	2.7762	6.6233	2.5143	3.0670	2.5575	3.1025	1.7562		4.7424	4.4052	2.5118	3.0646	5.1174	5.4103	3.7838	3.1386	2.5970	7.3943	7.0117	6.7866
H15	2.7843	2.1592	4.2123	1.1005	5.2347	2.1580	6.6233	2.7762	3.1025	2.5575	3.0670	2.5143	4.4052	4.7424		1.7562	5.4103	5.1174	3.0646	2.5118	7.3943	6.7866	7.0117	3.7838	2.5970	3.1386
H16	2.7843	2.1592	4.2123	1.1005	5.2347	2.1580	6.6233	2.7762	2.5575	3.1025	2.5143	3.0670	4.7424	4.4052	1.7562		5.1174	5.4103	2.5118	3.0646	7.3943	7.0117	6.7866	3.7838	3.1386	2.5970
H17	2.7851	4.2128	2.1573	5.2336	1.0995	6.6288	2.1589	7.7463	2.5599	3.1043	4.4047	4.7418	3.0646	2.5118	5.4103	5.1174		1.7554	6.7519	6.9764	2.5024	3.0800	2.5261	8.7076	7.9131	7.7145
H18	2.7851	4.2128	2.1573	5.2336	1.0995	6.6288	2.1589	7.7463	3.1043	2.5599	4.7418	4.4047	2.5118	3.0646	5.1174	5.4103	1.7554		6.9764	6.7519	2.5024	2.5261	3.0800	8.7076	7.7145	7.9131
H19	4.2128	2.7851	5.2336	2.1573	6.6288	1.0995	7.7463	2.1589	4.4047	4.7418	2.5599	3.1043	5.4103	5.1174	3.0646	2.5118	6.7519	6.9764		1.7554	8.7076	7.9131	7.7145	2.5024	3.0800	2.5261
H20	4.2128	2.7851	5.2336	2.1573	6.6288	1.0995	7.7463	2.1589	4.7418	4.4047	3.1043	2.5599	5.1174	5.4103	2.5118	3.0646	6.9764	6.7519	1.7554		8.7076	7.7145	7.9131	2.5024	2.5261	3.0800
H21	4.7358	6.0407	3.5061	7.2914	2.1820	8.5908	1.0961	9.8426	4.8926	4.8926	6.2059	6.2059	3.7838	3.7838	7.3943	7.3943	2.5024	2.5024	8.7076	8.7076		1.7702	1.7702	10.7469	9.9639	9.9639
H22	4.2481	5.2713	2.8217	6.6642	2.1787	7.7931	1.0970	9.1537	4.7746	4.4374	5.4476	5.1545	2.5970	3.1386	6.7866	7.0117	3.0800	2.5261	7.9131	7.7145	1.7702		1.7687	9.9639	9.2844	9.4513
H23	4.2481	5.2713	2.8217	6.6642	2.1787	7.7931	1.0970	9.1537	4.4374	4.7746	5.1545	5.4476	3.1386	2.5970	7.0117	6.7866	2.5261	3.0800	7.7145	7.9131	1.7702	1.7687		9.9639	9.4513	9.2844
H24	6.0407	4.7358	7.2914	3.5061	8.5908	2.1820	9.8426	1.0961	6.2059	6.2059	4.8926	4.8926	7.3943	7.3943	3.7838	3.7838	8.7076	8.7076	2.5024	2.5024	10.7469	9.9639	9.9639		1.7702	1.7702
H25	5.2713	4.2481	6.6642	2.8217	7.7931	2.1787	9.1537	1.0970	5.4476	5.1545	4.7746	4.4374	6.7866	7.0117	2.5970	3.1386	7.9131	7.7145	3.0800	2.5261	9.9639	9.2844	9.4513	1.7702		1.7687
H26	5.2713	4.2481	6.6642	2.8217	7.7931	2.1787	9.1537	1.0970	5.1545	5.4476	4.4374	4.7746	7.0117	6.7866	3.1386	2.5970	7.7145	7.9131	2.5261	3.0800	9.9639	9.4513	9.2844	1.7702	1.7687

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.483		C1	C2	H11	109.287
C1	C2	H12	109.287		C1	C3	C5	113.641
C1	C3	H13	109.311		C1	C3	H14	109.311
C2	C1	C3	113.483		C2	C1	H9	109.287
C2	C1	H10	109.287		C2	C4	C6	113.641
C2	C4	H15	109.311		C2	C4	H16	109.311
C3	C1	H9	109.298		C3	C1	H10	109.298
C3	C5	C7	113.231		C3	C5	H17	109.207
C3	C5	H18	109.207		C4	C2	H11	109.298
C4	C2	H12	109.298		C4	C6	C8	113.231
C4	C6	H19	109.207		C4	C6	H20	109.207
C5	C3	H13	109.208		C5	C3	H14	109.208
C5	C7	H21	111.529		C5	C7	H22	111.204
C5	C7	H23	111.204		C6	C4	H15	109.208
C6	C4	H16	109.208		C6	C8	H24	111.529
C6	C8	H25	111.204		C6	C8	H26	111.204
C7	C5	H17	109.499		C7	C5	H18	109.499
C8	C6	H19	109.499		C8	C6	H20	109.499
H9	C1	H10	105.910		H11	C2	H12	105.910
H13	C3	H14	105.870		H15	C4	H16	105.870
H17	C5	H18	105.937		H19	C6	H20	105.937
H21	C7	H22	107.636		H21	C7	H23	107.636
H22	C7	H23	107.436		H24	C8	H25	107.636
H24	C8	H26	107.636		H25	C8	H26	107.436

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.306
2	C	-0.306
3	C	-0.299
4	C	-0.299
5	C	-0.304
6	C	-0.304
7	C	-0.508
8	C	-0.508
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.152
14	H	0.152
15	H	0.152
16	H	0.152
17	H	0.156
18	H	0.156
19	H	0.156
20	H	0.156
21	H	0.165
22	H	0.164
23	H	0.164
24	H	0.165
25	H	0.164
26	H	0.164

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 -55.354 0.525 0.000 y 0.525 -54.812 0.000 z 0.000 0.000 -53.317

Traceless   x y z x -1.290 0.525 0.000 y 0.525 -0.477 0.000 z 0.000 0.000 1.766

Polar 3z2-r2 3.533 x2-y2 -0.542 xy 0.525 xz 0.000 yz 0.000

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

	x	y	z
x	13.125	-2.093	0.000
y	-2.093	14.566	0.000
z	0.000	0.000	11.321

<r²> (average value of r²) Ų

<r2>	681.817
(<r2>)1/2	26.112