All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-315.411940
Energy at 298.15K	-315.431160
Nuclear repulsion energy	369.242201

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 BLYP/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	3031	3008	0.00
2	Ag	2959	2936	0.00
3	Ag	2941	2919	0.00
4	Ag	2928	2906	0.00
5	Ag	2927	2904	0.00
6	Ag	1520	1509	0.00
7	Ag	1507	1495	0.00
8	Ag	1497	1486	0.00
9	Ag	1494	1482	0.00
10	Ag	1417	1406	0.00
11	Ag	1372	1362	0.00
12	Ag	1365	1354	0.00
13	Ag	1309	1299	0.00
14	Ag	1134	1126	0.00
15	Ag	1044	1036	0.00
16	Ag	1027	1019	0.00
17	Ag	978	971	0.00
18	Ag	887	880	0.00
19	Ag	465	461	0.00
20	Ag	267	265	0.00
21	Ag	192	191	0.00
22	Au	3028	3005	175.22
23	Au	2996	2974	154.22
24	Au	2970	2948	3.08
25	Au	2948	2926	0.02
26	Au	1506	1495	12.55
27	Au	1324	1314	0.44
28	Au	1307	1297	0.23
29	Au	1233	1223	0.07
30	Au	1042	1035	0.37
31	Au	886	879	1.21
32	Au	763	757	1.69
33	Au	738	732	7.07
34	Au	235	233	0.00
35	Au	155	154	0.00
36	Au	71	71	0.00
37	Au	44	43	0.00
38	Bg	3028	3005	0.00
39	Bg	2984	2961	0.00
40	Bg	2958	2935	0.00
41	Bg	2946	2923	0.00
42	Bg	1506	1495	0.00
43	Bg	1324	1314	0.00
44	Bg	1315	1305	0.00
45	Bg	1274	1265	0.00
46	Bg	1205	1196	0.00
47	Bg	968	961	0.00
48	Bg	812	806	0.00
49	Bg	742	736	0.00
50	Bg	238	236	0.00
51	Bg	134	133	0.00
52	Bg	105	104	0.00
53	Bu	3031	3008	108.42
54	Bu	2958	2936	95.09
55	Bu	2945	2923	206.53
56	Bu	2935	2912	3.06
57	Bu	2925	2903	1.67
58	Bu	1525	1514	5.36
59	Bu	1513	1502	2.54
60	Bu	1501	1490	1.59
61	Bu	1493	1482	0.10
62	Bu	1417	1407	2.38
63	Bu	1374	1363	2.20
64	Bu	1348	1338	3.02
65	Bu	1261	1251	2.53
66	Bu	1090	1082	9.50
67	Bu	1041	1033	0.13
68	Bu	982	975	0.37
69	Bu	871	865	3.01
70	Bu	461	458	0.14
71	Bu	333	330	0.09
72	Bu	80	80	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53064.3 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 52661.0 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 BLYP/6-31G

A	B	C
0.35033	0.01582	0.01549

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.776	0.000
C2	-0.002	-0.776	0.000
C3	-1.420	1.398	0.000
C4	1.420	-1.398	0.000
C5	-1.420	2.950	0.000
C6	1.420	-2.950	0.000
C7	-2.844	3.561	0.000
C8	2.844	-3.561	0.000
H9	0.560	1.140	0.887
H10	0.560	1.140	-0.887
H11	-0.560	-1.140	0.887
H12	-0.560	-1.140	-0.887
H13	-1.978	1.034	-0.887
H14	-1.978	1.034	0.887
H15	1.978	-1.034	-0.887
H16	1.978	-1.034	0.887
H17	-0.863	3.313	0.886
H18	-0.863	3.313	-0.886
H19	0.863	-3.313	0.886
H20	0.863	-3.313	-0.886
H21	-2.809	4.664	0.000
H22	-3.413	3.241	-0.892
H23	-3.413	3.241	0.892
H24	2.809	-4.664	0.000
H25	3.413	-3.241	-0.892
H26	3.413	-3.241	0.892

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		1.5525	1.5520	2.5954	2.5977	3.9869	3.9815	5.1849	1.1087	1.1087	2.1847	2.1847	2.1847	2.1847	2.8225	2.8225	2.8230	2.8230	4.2719	4.2719	4.7977	4.3054	4.3054	6.1217	5.3451	5.3451
C2	1.5525		2.5954	1.5520	3.9869	2.5977	5.1849	3.9815	2.1847	2.1847	1.1087	1.1087	2.8225	2.8225	2.1847	2.1847	4.2719	4.2719	2.8230	2.8230	6.1217	5.3451	5.3451	4.7977	4.3054	4.3054
C3	1.5520	2.5954		3.9850	1.5523	5.1932	2.5894	6.5395	2.1844	2.1844	2.8222	2.8222	1.1088	1.1088	4.2714	4.2714	2.1828	2.1828	5.3093	5.3093	3.5494	2.8577	2.8577	7.3912	6.7583	6.7583
C4	2.5954	1.5520	3.9850		5.1932	1.5523	6.5395	2.5894	2.8222	2.8222	2.1844	2.1844	4.2714	4.2714	1.1088	1.1088	5.3093	5.3093	2.1828	2.1828	7.3912	6.7583	6.7583	3.5494	2.8577	2.8577
C5	2.5977	3.9869	1.5523	5.1932		6.5481	1.5491	7.7826	2.8254	2.8254	4.2723	4.2723	2.1836	2.1836	5.3108	5.3108	1.1079	1.1079	6.7249	6.7249	2.2062	2.2028	2.2028	8.7098	7.9049	7.9049
C6	3.9869	2.5977	5.1932	1.5523	6.5481		7.7826	1.5491	4.2723	4.2723	2.8254	2.8254	5.3108	5.3108	2.1836	2.1836	6.7249	6.7249	1.1079	1.1079	8.7098	7.9049	7.9049	2.2062	2.2028	2.2028
C7	3.9815	5.1849	2.5894	6.5395	1.5491	7.7826		9.1137	4.2697	4.2697	5.3006	5.3006	2.8141	2.8141	6.7190	6.7190	2.1843	2.1843	7.8595	7.8595	1.1039	1.1050	1.1050	9.9800	9.2850	9.2850
C8	5.1849	3.9815	6.5395	2.5894	7.7826	1.5491	9.1137		5.3006	5.3006	4.2697	4.2697	6.7190	6.7190	2.8141	2.8141	7.8595	7.8595	2.1843	2.1843	9.9800	9.2850	9.2850	1.1039	1.1050	1.1050
H9	1.1087	2.1847	2.1844	2.8222	2.8254	4.2723	4.2697	5.3006		1.7734	2.5394	3.0973	3.0975	2.5396	3.1434	2.5955	2.5975	3.1448	4.4632	4.8024	4.9554	4.8335	4.4944	6.2872	5.5225	5.2284
H10	1.1087	2.1847	2.1844	2.8222	2.8254	4.2723	4.2697	5.3006	1.7734		3.0973	2.5394	2.5396	3.0975	2.5955	3.1434	3.1448	2.5975	4.8024	4.4632	4.9554	4.4944	4.8335	6.2872	5.2284	5.5225
H11	2.1847	1.1087	2.8222	2.1844	4.2723	2.8254	5.3006	4.2697	2.5394	3.0973		1.7734	3.1434	2.5955	3.0975	2.5396	4.4632	4.8024	2.5975	3.1448	6.2872	5.5225	5.2284	4.9554	4.8335	4.4944
H12	2.1847	1.1087	2.8222	2.1844	4.2723	2.8254	5.3006	4.2697	3.0973	2.5394	1.7734		2.5955	3.1434	2.5396	3.0975	4.8024	4.4632	3.1448	2.5975	6.2872	5.2284	5.5225	4.9554	4.4944	4.8335
H13	2.1847	2.8225	1.1088	4.2714	2.1836	5.3108	2.8141	6.7190	3.0975	2.5396	3.1434	2.5955		1.7732	4.4636	4.8029	3.0952	2.5373	5.4872	5.1930	3.8280	2.6329	3.1771	7.4946	6.8805	7.1066
H14	2.1847	2.8225	1.1088	4.2714	2.1836	5.3108	2.8141	6.7190	2.5396	3.0975	2.5955	3.1434	1.7732		4.8029	4.4636	2.5373	3.0952	5.1930	5.4872	3.8280	3.1771	2.6329	7.4946	7.1066	6.8805
H15	2.8225	2.1847	4.2714	1.1088	5.3108	2.1836	6.7190	2.8141	3.1434	2.5955	3.0975	2.5396	4.4636	4.8029		1.7732	5.4872	5.1930	3.0952	2.5373	7.4946	6.8805	7.1066	3.8280	2.6329	3.1771
H16	2.8225	2.1847	4.2714	1.1088	5.3108	2.1836	6.7190	2.8141	2.5955	3.1434	2.5396	3.0975	4.8029	4.4636	1.7732		5.1930	5.4872	2.5373	3.0952	7.4946	7.1066	6.8805	3.8280	3.1771	2.6329
H17	2.8230	4.2719	2.1828	5.3093	1.1079	6.7249	2.1843	7.8595	2.5975	3.1448	4.4632	4.8024	3.0952	2.5373	5.4872	5.1930		1.7719	6.8474	7.0729	2.5295	3.1097	2.5516	8.8263	8.0252	7.8259
H18	2.8230	4.2719	2.1828	5.3093	1.1079	6.7249	2.1843	7.8595	3.1448	2.5975	4.8024	4.4632	2.5373	3.0952	5.1930	5.4872	1.7719		7.0729	6.8474	2.5295	2.5516	3.1097	8.8263	7.8259	8.0252
H19	4.2719	2.8230	5.3093	2.1828	6.7249	1.1079	7.8595	2.1843	4.4632	4.8024	2.5975	3.1448	5.4872	5.1930	3.0952	2.5373	6.8474	7.0729		1.7719	8.8263	8.0252	7.8259	2.5295	3.1097	2.5516
H20	4.2719	2.8230	5.3093	2.1828	6.7249	1.1079	7.8595	2.1843	4.8024	4.4632	3.1448	2.5975	5.1930	5.4872	2.5373	3.0952	7.0729	6.8474	1.7719		8.8263	7.8259	8.0252	2.5295	2.5516	3.1097
H21	4.7977	6.1217	3.5494	7.3912	2.2062	8.7098	1.1039	9.9800	4.9554	4.9554	6.2872	6.2872	3.8280	3.8280	7.4946	7.4946	2.5295	2.5295	8.8263	8.8263		1.7843	1.7843	10.8893	10.0998	10.0998
H22	4.3054	5.3451	2.8577	6.7583	2.2028	7.9049	1.1050	9.2850	4.8335	4.4944	5.5225	5.2284	2.6329	3.1771	6.8805	7.1066	3.1097	2.5516	8.0252	7.8259	1.7843		1.7832	10.0998	9.4140	9.5814
H23	4.3054	5.3451	2.8577	6.7583	2.2028	7.9049	1.1050	9.2850	4.4944	4.8335	5.2284	5.5225	3.1771	2.6329	7.1066	6.8805	2.5516	3.1097	7.8259	8.0252	1.7843	1.7832		10.0998	9.5814	9.4140
H24	6.1217	4.7977	7.3912	3.5494	8.7098	2.2062	9.9800	1.1039	6.2872	6.2872	4.9554	4.9554	7.4946	7.4946	3.8280	3.8280	8.8263	8.8263	2.5295	2.5295	10.8893	10.0998	10.0998		1.7843	1.7843
H25	5.3451	4.3054	6.7583	2.8577	7.9049	2.2028	9.2850	1.1050	5.5225	5.2284	4.8335	4.4944	6.8805	7.1066	2.6329	3.1771	8.0252	7.8259	3.1097	2.5516	10.0998	9.4140	9.5814	1.7843		1.7832
H26	5.3451	4.3054	6.7583	2.8577	7.9049	2.2028	9.2850	1.1050	5.2284	5.5225	4.4944	4.8335	7.1066	6.8805	3.1771	2.6329	7.8259	8.0252	2.5516	3.1097	10.0998	9.5814	9.4140	1.7843	1.7832

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.445		C1	C2	H11	109.223
C1	C2	H12	109.223		C1	C3	C5	113.607
C1	C3	H13	109.247		C1	C3	H14	109.247
C2	C1	C3	113.445		C2	C1	H9	109.223
C2	C1	H10	109.223		C2	C4	C6	113.607
C2	C4	H15	109.247		C2	C4	H16	109.247
C3	C1	H9	109.237		C3	C1	H10	109.237
C3	C5	C7	113.212		C3	C5	H17	109.134
C3	C5	H18	109.134		C4	C2	H11	109.237
C4	C2	H12	109.237		C4	C6	C8	113.212
C4	C6	H19	109.134		C4	C6	H20	109.134
C5	C3	H13	109.144		C5	C3	H14	109.144
C5	C7	H21	111.414		C5	C7	H22	111.081
C5	C7	H23	111.081		C6	C4	H15	109.144
C6	C4	H16	109.144		C6	C8	H24	111.414
C6	C8	H25	111.081		C6	C8	H26	111.081
C7	C5	H17	109.463		C7	C5	H18	109.463
C8	C6	H19	109.463		C8	C6	H20	109.463
H9	C1	H10	106.223		H11	C2	H12	106.223
H13	C3	H14	106.185		H15	C4	H16	106.185
H17	C5	H18	106.193		H19	C6	H20	106.193
H21	C7	H22	107.754		H21	C7	H23	107.754
H22	C7	H23	107.581		H24	C8	H25	107.754
H24	C8	H26	107.754		H25	C8	H26	107.581

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.205
2	C	-0.205
3	C	-0.196
4	C	-0.196
5	C	-0.199
6	C	-0.199
7	C	-0.366
8	C	-0.366
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.102
16	H	0.102
17	H	0.106
18	H	0.106
19	H	0.106
20	H	0.106
21	H	0.114
22	H	0.117
23	H	0.117
24	H	0.114
25	H	0.117
26	H	0.117

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 -55.992 0.310 0.000 y 0.310 -55.531 0.000 z 0.000 0.000 -54.466

Traceless   x y z x -0.993 0.310 0.000 y 0.310 -0.302 0.000 z 0.000 0.000 1.295

Polar 3z2-r2 2.590 x2-y2 -0.461 xy 0.310 xz 0.000 yz 0.000

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

	x	y	z
x	13.364	-2.222	0.000
y	-2.222	14.937	0.000
z	0.000	0.000	11.529

<r²> (average value of r²) Ų

<r2>	701.021
(<r2>)1/2	26.477