All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-315.529293
Energy at 298.15K	-315.548751
Nuclear repulsion energy	373.211316

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	3131	2998	0.00
2	Ag	3044	2915	0.00
3	Ag	3033	2905	0.00
4	Ag	3020	2892	0.00
5	Ag	3017	2890	0.00
6	Ag	1553	1487	0.00
7	Ag	1540	1475	0.00
8	Ag	1533	1468	0.00
9	Ag	1529	1464	0.00
10	Ag	1454	1392	0.00
11	Ag	1415	1356	0.00
12	Ag	1411	1352	0.00
13	Ag	1341	1284	0.00
14	Ag	1179	1129	0.00
15	Ag	1107	1060	0.00
16	Ag	1088	1042	0.00
17	Ag	1026	983	0.00
18	Ag	929	890	0.00
19	Ag	478	458	0.00
20	Ag	279	267	0.00
21	Ag	197	189	0.00
22	Au	3127	2994	141.48
23	Au	3094	2963	140.96
24	Au	3071	2941	1.86
25	Au	3048	2919	0.03
26	Au	1541	1476	18.38
27	Au	1360	1302	0.56
28	Au	1343	1286	0.28
29	Au	1265	1212	0.11
30	Au	1069	1024	0.50
31	Au	909	870	1.62
32	Au	780	747	2.32
33	Au	751	720	9.52
34	Au	239	229	0.00
35	Au	158	151	0.00
36	Au	70	67	0.00
37	Au	45	43	0.00
38	Bg	3126	2994	0.00
39	Bg	3083	2953	0.00
40	Bg	3058	2929	0.00
41	Bg	3044	2915	0.00
42	Bg	1541	1476	0.00
43	Bg	1361	1304	0.00
44	Bg	1348	1291	0.00
45	Bg	1308	1253	0.00
46	Bg	1237	1185	0.00
47	Bg	994	952	0.00
48	Bg	832	797	0.00
49	Bg	757	725	0.00
50	Bg	242	232	0.00
51	Bg	135	129	0.00
52	Bg	107	103	0.00
53	Bu	3131	2998	89.34
54	Bu	3044	2915	82.63
55	Bu	3035	2907	190.36
56	Bu	3026	2898	9.06
57	Bu	3016	2889	1.22
58	Bu	1557	1491	15.64
59	Bu	1546	1481	3.60
60	Bu	1536	1471	1.83
61	Bu	1528	1464	0.01
62	Bu	1454	1393	9.42
63	Bu	1420	1360	2.54
64	Bu	1384	1325	0.90
65	Bu	1291	1236	0.26
66	Bu	1130	1083	13.97
67	Bu	1101	1054	1.28
68	Bu	1042	998	0.44
69	Bu	910	872	4.95
70	Bu	478	458	0.13
71	Bu	342	327	0.09
72	Bu	82	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54699.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 52385.5 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 B3PW91/6-31G

A	B	C
0.35644	0.01620	0.01586

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	0.767	0.000
C2	-0.002	-0.767	0.000
C3	-1.405	1.379	0.000
C4	1.405	-1.379	0.000
C5	-1.405	2.914	0.000
C6	1.405	-2.914	0.000
C7	-2.813	3.515	0.000
C8	2.813	-3.515	0.000
H9	0.556	1.129	0.880
H10	0.556	1.129	-0.880
H11	-0.556	-1.129	0.880
H12	-0.556	-1.129	-0.880
H13	-1.959	1.017	-0.880
H14	-1.959	1.017	0.880
H15	1.959	-1.017	-0.880
H16	1.959	-1.017	0.880
H17	-0.851	3.274	0.879
H18	-0.851	3.274	-0.879
H19	0.851	-3.274	0.879
H20	0.851	-3.274	-0.879
H21	-2.782	4.611	0.000
H22	-3.378	3.197	-0.885
H23	-3.378	3.197	0.885
H24	2.782	-4.611	0.000
H25	3.378	-3.197	-0.885
H26	3.378	-3.197	0.885

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		1.5343	1.5342	2.5644	2.5666	3.9394	3.9342	5.1230	1.1011	1.1011	2.1636	2.1636	2.1640	2.1640	2.7912	2.7912	2.7902	2.7902	4.2222	4.2222	4.7462	4.2560	4.2560	6.0544	5.2821	5.2821
C2	1.5343		2.5644	1.5342	3.9394	2.5666	5.1230	3.9342	2.1636	2.1636	1.1011	1.1011	2.7912	2.7912	2.1640	2.1640	4.2222	4.2222	2.7902	2.7902	6.0544	5.2821	5.2821	4.7462	4.2560	4.2560
C3	1.5342	2.5644		3.9377	1.5346	5.1309	2.5587	6.4616	2.1637	2.1637	2.7906	2.7906	1.1011	1.1011	4.2233	4.2233	2.1615	2.1615	5.2456	5.2456	3.5130	2.8253	2.8253	7.3086	6.6789	6.6789
C4	2.5644	1.5342	3.9377		5.1309	1.5346	6.4616	2.5587	2.7906	2.7906	2.1637	2.1637	4.2233	4.2233	1.1011	1.1011	5.2456	5.2456	2.1615	2.1615	7.3086	6.6789	6.6789	3.5130	2.8253	2.8253
C5	2.5666	3.9394	1.5346	5.1309		6.4698	1.5315	7.6896	2.7936	2.7936	4.2239	4.2239	2.1630	2.1630	5.2485	5.2485	1.1002	1.1002	6.6448	6.6448	2.1857	2.1812	2.1812	8.6114	7.8108	7.8108
C6	3.9394	2.5666	5.1309	1.5346	6.4698		7.6896	1.5315	4.2239	4.2239	2.7936	2.7936	5.2485	5.2485	2.1630	2.1630	6.6448	6.6448	1.1002	1.1002	8.6114	7.8108	7.8108	2.1857	2.1812	2.1812
C7	3.9342	5.1230	2.5587	6.4616	1.5315	7.6896		9.0051	4.2213	4.2213	5.2386	5.2386	2.7828	2.7828	6.6407	6.6407	2.1643	2.1643	7.7652	7.7652	1.0961	1.0972	1.0972	9.8666	9.1749	9.1749
C8	5.1230	3.9342	6.4616	2.5587	7.6896	1.5315	9.0051		5.2386	5.2386	4.2213	4.2213	6.6407	6.6407	2.7828	2.7828	7.7652	7.7652	2.1643	2.1643	9.8666	9.1749	9.1749	1.0961	1.0972	1.0972
H9	1.1011	2.1636	2.1637	2.7906	2.7936	4.2239	4.2213	5.2386		1.7601	2.5169	3.0713	3.0718	2.5176	3.1104	2.5646	2.5651	3.1104	4.4133	4.7510	4.9031	4.7822	4.4445	6.2194	5.4589	5.1657
H10	1.1011	2.1636	2.1637	2.7906	2.7936	4.2239	4.2213	5.2386	1.7601		3.0713	2.5169	2.5176	3.0718	2.5646	3.1104	3.1104	2.5651	4.7510	4.4133	4.9031	4.4445	4.7822	6.2194	5.1657	5.4589
H11	2.1636	1.1011	2.7906	2.1637	4.2239	2.7936	5.2386	4.2213	2.5169	3.0713		1.7601	3.1104	2.5646	3.0718	2.5176	4.4133	4.7510	2.5651	3.1104	6.2194	5.4589	5.1657	4.9031	4.7822	4.4445
H12	2.1636	1.1011	2.7906	2.1637	4.2239	2.7936	5.2386	4.2213	3.0713	2.5169	1.7601		2.5646	3.1104	2.5176	3.0718	4.7510	4.4133	3.1104	2.5651	6.2194	5.1657	5.4589	4.9031	4.4445	4.7822
H13	2.1640	2.7912	1.1011	4.2233	2.1630	5.2485	2.7828	6.6407	3.0718	2.5176	3.1104	2.5646		1.7598	4.4154	4.7532	3.0689	2.5147	5.4229	5.1297	3.7903	2.6011	3.1434	7.4118	6.8010	7.0263
H14	2.1640	2.7912	1.1011	4.2233	2.1630	5.2485	2.7828	6.6407	2.5176	3.0718	2.5646	3.1104	1.7598		4.7532	4.4154	2.5147	3.0689	5.1297	5.4229	3.7903	3.1434	2.6011	7.4118	7.0263	6.8010
H15	2.7912	2.1640	4.2233	1.1011	5.2485	2.1630	6.6407	2.7828	3.1104	2.5646	3.0718	2.5176	4.4154	4.7532		1.7598	5.4229	5.1297	3.0689	2.5147	7.4118	6.8010	7.0263	3.7903	2.6011	3.1434
H16	2.7912	2.1640	4.2233	1.1011	5.2485	2.1630	6.6407	2.7828	2.5646	3.1104	2.5176	3.0718	4.7532	4.4154	1.7598		5.1297	5.4229	2.5147	3.0689	7.4118	7.0263	6.8010	3.7903	3.1434	2.6011
H17	2.7902	4.2222	2.1615	5.2456	1.1002	6.6448	2.1643	7.7652	2.5651	3.1104	4.4133	4.7510	3.0689	2.5147	5.4229	5.1297		1.7584	6.7660	6.9908	2.5082	3.0836	2.5290	8.7263	7.9295	7.7307
H18	2.7902	4.2222	2.1615	5.2456	1.1002	6.6448	2.1643	7.7652	3.1104	2.5651	4.7510	4.4133	2.5147	3.0689	5.1297	5.4229	1.7584		6.9908	6.7660	2.5082	2.5290	3.0836	8.7263	7.7307	7.9295
H19	4.2222	2.7902	5.2456	2.1615	6.6448	1.1002	7.7652	2.1643	4.4133	4.7510	2.5651	3.1104	5.4229	5.1297	3.0689	2.5147	6.7660	6.9908		1.7584	8.7263	7.9295	7.7307	2.5082	3.0836	2.5290
H20	4.2222	2.7902	5.2456	2.1615	6.6448	1.1002	7.7652	2.1643	4.7510	4.4133	3.1104	2.5651	5.1297	5.4229	2.5147	3.0689	6.9908	6.7660	1.7584		8.7263	7.7307	7.9295	2.5082	2.5290	3.0836
H21	4.7462	6.0544	3.5130	7.3086	2.1857	8.6114	1.0961	9.8666	4.9031	4.9031	6.2194	6.2194	3.7903	3.7903	7.4118	7.4118	2.5082	2.5082	8.7263	8.7263		1.7714	1.7714	10.7708	9.9852	9.9852
H22	4.2560	5.2821	2.8253	6.6789	2.1812	7.8108	1.0972	9.1749	4.7822	4.4445	5.4589	5.1657	2.6011	3.1434	6.8010	7.0263	3.0836	2.5290	7.9295	7.7307	1.7714		1.7703	9.9852	9.3027	9.4697
H23	4.2560	5.2821	2.8253	6.6789	2.1812	7.8108	1.0972	9.1749	4.4445	4.7822	5.1657	5.4589	3.1434	2.6011	7.0263	6.8010	2.5290	3.0836	7.7307	7.9295	1.7714	1.7703		9.9852	9.4697	9.3027
H24	6.0544	4.7462	7.3086	3.5130	8.6114	2.1857	9.8666	1.0961	6.2194	6.2194	4.9031	4.9031	7.4118	7.4118	3.7903	3.7903	8.7263	8.7263	2.5082	2.5082	10.7708	9.9852	9.9852		1.7714	1.7714
H25	5.2821	4.2560	6.6789	2.8253	7.8108	2.1812	9.1749	1.0972	5.4589	5.1657	4.7822	4.4445	6.8010	7.0263	2.6011	3.1434	7.9295	7.7307	3.0836	2.5290	9.9852	9.3027	9.4697	1.7714		1.7703
H26	5.2821	4.2560	6.6789	2.8253	7.8108	2.1812	9.1749	1.0972	5.1657	5.4589	4.4445	4.7822	7.0263	6.8010	3.1434	2.6011	7.7307	7.9295	2.5290	3.0836	9.9852	9.4697	9.3027	1.7714	1.7703

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.378		C1	C2	H11	109.263
C1	C2	H12	109.263		C1	C3	C5	113.510
C1	C3	H13	109.299		C1	C3	H14	109.299
C2	C1	C3	113.378		C2	C1	H9	109.263
C2	C1	H10	109.263		C2	C4	C6	113.510
C2	C4	H15	109.299		C2	C4	H16	109.299
C3	C1	H9	109.279		C3	C1	H10	109.279
C3	C5	C7	113.126		C3	C5	H17	109.130
C3	C5	H18	109.130		C4	C2	H11	109.279
C4	C2	H12	109.279		C4	C6	C8	113.126
C4	C6	H19	109.130		C4	C6	H20	109.130
C5	C3	H13	109.189		C5	C3	H14	109.189
C5	C7	H21	111.495		C5	C7	H22	111.076
C5	C7	H23	111.076		C6	C4	H15	109.189
C6	C4	H16	109.189		C6	C8	H24	111.495
C6	C8	H25	111.076		C6	C8	H26	111.076
C7	C5	H17	109.559		C7	C5	H18	109.559
C8	C6	H19	109.559		C8	C6	H20	109.559
H9	C1	H10	106.122		H11	C2	H12	106.122
H13	C3	H14	106.087		H15	C4	H16	106.087
H17	C5	H18	106.094		H19	C6	H20	106.094
H21	C7	H22	107.730		H21	C7	H23	107.730
H22	C7	H23	107.554		H24	C8	H25	107.730
H24	C8	H26	107.730		H25	C8	H26	107.554

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	-0.296
2	C	-0.296
3	C	-0.288
4	C	-0.288
5	C	-0.299
6	C	-0.299
7	C	-0.477
8	C	-0.477
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148
13	H	0.147
14	H	0.147
15	H	0.147
16	H	0.147
17	H	0.151
18	H	0.151
19	H	0.151
20	H	0.151
21	H	0.156
22	H	0.156
23	H	0.156
24	H	0.156
25	H	0.156
26	H	0.156

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 -55.322 0.295 0.000 y 0.295 -54.825 0.000 z 0.000 0.000 -53.754

Traceless   x y z x -1.033 0.295 0.000 y 0.295 -0.287 0.000 z 0.000 0.000 1.320

Polar 3z2-r2 2.639 x2-y2 -0.497 xy 0.295 xz 0.000 yz 0.000

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

	x	y	z
x	12.925	-1.932	0.000
y	-1.932	14.278	0.000
z	0.000	0.000	11.327

<r²> (average value of r²) Ų

<r2>	685.127
(<r2>)1/2	26.175