All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-313.902315
Energy at 298.15K	-313.921820
Nuclear repulsion energy	373.044112

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 B3PW91/3-21G

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	3123	3002	0.00
2	Ag	3049	2931	0.00
3	Ag	3047	2929	0.00
4	Ag	3035	2917	0.00
5	Ag	3032	2914	0.00
6	Ag	1565	1504	0.00
7	Ag	1550	1490	0.00
8	Ag	1540	1480	0.00
9	Ag	1535	1475	0.00
10	Ag	1452	1396	0.00
11	Ag	1403	1348	0.00
12	Ag	1395	1341	0.00
13	Ag	1339	1287	0.00
14	Ag	1169	1123	0.00
15	Ag	1075	1034	0.00
16	Ag	1054	1013	0.00
17	Ag	1008	969	0.00
18	Ag	914	878	0.00
19	Ag	477	458	0.00
20	Ag	276	265	0.00
21	Ag	198	190	0.00
22	Au	3124	3003	140.29
23	Au	3106	2985	53.90
24	Au	3082	2962	0.64
25	Au	3061	2942	0.03
26	Au	1560	1499	19.73
27	Au	1377	1323	0.56
28	Au	1357	1305	0.19
29	Au	1268	1219	0.26
30	Au	1085	1043	0.85
31	Au	910	874	2.10
32	Au	774	744	2.95
33	Au	745	716	12.28
34	Au	246	236	0.00
35	Au	164	158	0.00
36	Au	76	73	0.00
37	Au	46	44	0.00
38	Bg	3124	3002	0.00
39	Bg	3094	2974	0.00
40	Bg	3070	2951	0.00
41	Bg	3056	2938	0.00
42	Bg	1560	1499	0.00
43	Bg	1378	1325	0.00
44	Bg	1365	1312	0.00
45	Bg	1318	1267	0.00
46	Bg	1227	1179	0.00
47	Bg	1001	962	0.00
48	Bg	829	797	0.00
49	Bg	751	722	0.00
50	Bg	249	239	0.00
51	Bg	141	135	0.00
52	Bg	110	106	0.00
53	Bu	3123	3002	68.56
54	Bu	3051	2933	158.12
55	Bu	3048	2929	31.97
56	Bu	3041	2923	2.30
57	Bu	3031	2913	0.61
58	Bu	1566	1505	20.01
59	Bu	1557	1497	4.79
60	Bu	1543	1483	0.74
61	Bu	1534	1475	0.00
62	Bu	1452	1396	13.21
63	Bu	1404	1350	2.52
64	Bu	1379	1325	0.63
65	Bu	1290	1240	2.03
66	Bu	1122	1079	22.11
67	Bu	1070	1028	0.40
68	Bu	1009	970	0.35
69	Bu	899	864	5.35
70	Bu	475	456	0.16
71	Bu	342	329	0.14
72	Bu	84	81	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54751.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 52626.9 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 B3PW91/3-21G

A	B	C
0.35167	0.01625	0.01590

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.770	0.000
C2	-0.002	-0.770	0.000
C3	-1.418	1.365	0.000
C4	1.418	-1.365	0.000
C5	-1.418	2.905	0.000
C6	1.418	-2.905	0.000
C7	-2.844	3.484	0.000
C8	2.844	-3.484	0.000
H9	0.546	1.131	0.885
H10	0.546	1.131	-0.885
H11	-0.546	-1.131	0.885
H12	-0.546	-1.131	-0.885
H13	-1.963	1.004	-0.885
H14	-1.963	1.004	0.885
H15	1.963	-1.004	-0.885
H16	1.963	-1.004	0.885
H17	-0.873	3.264	0.884
H18	-0.873	3.264	-0.884
H19	0.873	-3.264	0.884
H20	0.873	-3.264	-0.884
H21	-2.827	4.581	0.000
H22	-3.395	3.150	-0.888
H23	-3.395	3.150	0.888
H24	2.827	-4.581	0.000
H25	3.395	-3.150	-0.888
H26	3.395	-3.150	0.888

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		1.5400	1.5396	2.5619	2.5639	3.9382	3.9326	5.1162	1.1001	1.1001	2.1672	2.1672	2.1676	2.1676	2.7884	2.7884	2.7872	2.7872	4.2208	4.2208	4.7460	4.2415	4.2415	6.0507	5.2598	5.2598
C2	1.5400		2.5619	1.5396	3.9382	2.5639	5.1162	3.9326	2.1672	2.1672	1.1001	1.1001	2.7884	2.7884	2.1676	2.1676	4.2208	4.2208	2.7872	2.7872	6.0507	5.2598	5.2598	4.7460	4.2415	4.2415
C3	1.5396	2.5619		3.9365	1.5399	5.1259	2.5543	6.4559	2.1674	2.1674	2.7878	2.7878	1.1002	1.1002	4.2220	4.2220	2.1648	2.1648	5.2402	5.2402	3.5109	2.8075	2.8075	7.3056	6.6585	6.6585
C4	2.5619	1.5396	3.9365		5.1259	1.5399	6.4559	2.5543	2.7878	2.7878	2.1674	2.1674	4.2220	4.2220	1.1002	1.1002	5.2402	5.2402	2.1648	2.1648	7.3056	6.6585	6.6585	3.5109	2.8075	2.8075
C5	2.5639	3.9382	1.5399	5.1259		6.4649	1.5390	7.6801	2.7911	2.7911	4.2224	4.2224	2.1665	2.1665	5.2433	5.2433	1.0993	1.0993	6.6398	6.6398	2.1895	2.1809	2.1809	8.6055	7.7853	7.7853
C6	3.9382	2.5639	5.1259	1.5399	6.4649		7.6801	1.5390	4.2224	4.2224	2.7911	2.7911	5.2433	5.2433	2.1665	2.1665	6.6398	6.6398	1.0993	1.0993	8.6055	7.7853	7.7853	2.1895	2.1809	2.1809
C7	3.9326	5.1162	2.5543	6.4559	1.5390	7.6801		8.9950	4.2209	4.2209	5.2307	5.2307	2.7770	2.7770	6.6356	6.6356	2.1714	2.1714	7.7549	7.7549	1.0966	1.0973	1.0973	9.8591	9.1499	9.1499
C8	5.1162	3.9326	6.4559	2.5543	7.6801	1.5390	8.9950		5.2307	5.2307	4.2209	4.2209	6.6356	6.6356	2.7770	2.7770	7.7549	7.7549	2.1714	2.1714	9.8591	9.1499	9.1499	1.0966	1.0973	1.0973
H9	1.1001	2.1672	2.1674	2.7878	2.7911	4.2224	4.2209	5.2307		1.7706	2.5115	3.0729	3.0735	2.5124	3.1140	2.5618	2.5624	3.1141	4.4070	4.7490	4.9057	4.7702	4.4283	6.2133	5.4389	5.1417
H10	1.1001	2.1672	2.1674	2.7878	2.7911	4.2224	4.2209	5.2307	1.7706		3.0729	2.5115	2.5124	3.0735	2.5618	3.1140	3.1141	2.5624	4.7490	4.4070	4.9057	4.4283	4.7702	6.2133	5.1417	5.4389
H11	2.1672	1.1001	2.7878	2.1674	4.2224	2.7911	5.2307	4.2209	2.5115	3.0729		1.7706	3.1140	2.5618	3.0735	2.5124	4.4070	4.7490	2.5624	3.1141	6.2133	5.4389	5.1417	4.9057	4.7702	4.4283
H12	2.1672	1.1001	2.7878	2.1674	4.2224	2.7911	5.2307	4.2209	3.0729	2.5115	1.7706		2.5618	3.1140	2.5124	3.0735	4.7490	4.4070	3.1141	2.5624	6.2133	5.1417	5.4389	4.9057	4.4283	4.7702
H13	2.1676	2.7884	1.1002	4.2220	2.1665	5.2433	2.7770	6.6356	3.0735	2.5124	3.1140	2.5618		1.7701	4.4094	4.7514	3.0705	2.5094	5.4211	5.1242	3.7847	2.5799	3.1304	7.4104	6.7793	7.0073
H14	2.1676	2.7884	1.1002	4.2220	2.1665	5.2433	2.7770	6.6356	2.5124	3.0735	2.5618	3.1140	1.7701		4.7514	4.4094	2.5094	3.0705	5.1242	5.4211	3.7847	3.1304	2.5799	7.4104	7.0073	6.7793
H15	2.7884	2.1676	4.2220	1.1002	5.2433	2.1665	6.6356	2.7770	3.1140	2.5618	3.0735	2.5124	4.4094	4.7514		1.7701	5.4211	5.1242	3.0705	2.5094	7.4104	6.7793	7.0073	3.7847	2.5799	3.1304
H16	2.7884	2.1676	4.2220	1.1002	5.2433	2.1665	6.6356	2.7770	2.5618	3.1140	2.5124	3.0735	4.7514	4.4094	1.7701		5.1242	5.4211	2.5094	3.0705	7.4104	7.0073	6.7793	3.7847	3.1304	2.5799
H17	2.7872	4.2208	2.1648	5.2402	1.0993	6.6398	2.1714	7.7549	2.5624	3.1141	4.4070	4.7490	3.0705	2.5094	5.4211	5.1242		1.7687	6.7577	6.9854	2.5167	3.0845	2.5245	8.7186	7.9054	7.7041
H18	2.7872	4.2208	2.1648	5.2402	1.0993	6.6398	2.1714	7.7549	3.1141	2.5624	4.7490	4.4070	2.5094	3.0705	5.1242	5.4211	1.7687		6.9854	6.7577	2.5167	2.5245	3.0845	8.7186	7.7041	7.9054
H19	4.2208	2.7872	5.2402	2.1648	6.6398	1.0993	7.7549	2.1714	4.4070	4.7490	2.5624	3.1141	5.4211	5.1242	3.0705	2.5094	6.7577	6.9854		1.7687	8.7186	7.9054	7.7041	2.5167	3.0845	2.5245
H20	4.2208	2.7872	5.2402	2.1648	6.6398	1.0993	7.7549	2.1714	4.7490	4.4070	3.1141	2.5624	5.1242	5.4211	2.5094	3.0705	6.9854	6.7577	1.7687		8.7186	7.7041	7.9054	2.5167	2.5245	3.0845
H21	4.7460	6.0507	3.5109	7.3056	2.1895	8.6055	1.0966	9.8591	4.9057	4.9057	6.2133	6.2133	3.7847	3.7847	7.4104	7.4104	2.5167	2.5167	8.7186	8.7186		1.7772	1.7772	10.7657	9.9630	9.9630
H22	4.2415	5.2598	2.8075	6.6585	2.1809	7.7853	1.0973	9.1499	4.7702	4.4283	5.4389	5.1417	2.5799	3.1304	6.7793	7.0073	3.0845	2.5245	7.9054	7.7041	1.7772		1.7761	9.9630	9.2620	9.4308
H23	4.2415	5.2598	2.8075	6.6585	2.1809	7.7853	1.0973	9.1499	4.4283	4.7702	5.1417	5.4389	3.1304	2.5799	7.0073	6.7793	2.5245	3.0845	7.7041	7.9054	1.7772	1.7761		9.9630	9.4308	9.2620
H24	6.0507	4.7460	7.3056	3.5109	8.6055	2.1895	9.8591	1.0966	6.2133	6.2133	4.9057	4.9057	7.4104	7.4104	3.7847	3.7847	8.7186	8.7186	2.5167	2.5167	10.7657	9.9630	9.9630		1.7772	1.7772
H25	5.2598	4.2415	6.6585	2.8075	7.7853	2.1809	9.1499	1.0973	5.4389	5.1417	4.7702	4.4283	6.7793	7.0073	2.5799	3.1304	7.9054	7.7041	3.0845	2.5245	9.9630	9.2620	9.4308	1.7772		1.7761
H26	5.2598	4.2415	6.6585	2.8075	7.7853	2.1809	9.1499	1.0973	5.1417	5.4389	4.4283	4.7702	7.0073	6.7793	3.1304	2.5799	7.7041	7.9054	2.5245	3.0845	9.9630	9.4308	9.2620	1.7772	1.7761

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.590		C1	C2	H11	109.214
C1	C2	H12	109.214		C1	C3	C5	112.730
C1	C3	H13	109.260		C1	C3	H14	109.260
C2	C1	C3	112.590		C2	C1	H9	109.214
C2	C1	H10	109.214		C2	C4	C6	112.730
C2	C4	H15	109.260		C2	C4	H16	109.260
C3	C1	H9	109.253		C3	C1	H10	109.253
C3	C5	C7	112.117		C3	C5	H17	109.083
C3	C5	H18	109.083		C4	C2	H11	109.253
C4	C2	H12	109.253		C4	C6	C8	112.117
C4	C6	H19	109.083		C4	C6	H20	109.083
C5	C3	H13	109.159		C5	C3	H14	109.159
C5	C7	H21	111.241		C5	C7	H22	110.513
C5	C7	H23	110.513		C6	C4	H15	109.159
C6	C4	H16	109.159		C6	C8	H24	111.241
C6	C8	H25	110.513		C6	C8	H26	110.513
C7	C5	H17	109.653		C7	C5	H18	109.653
C8	C6	H19	109.653		C8	C6	H20	109.653
H9	C1	H10	107.168		H11	C2	H12	107.168
H13	C3	H14	107.116		H15	C4	H16	107.116
H17	C5	H18	107.120		H19	C6	H20	107.120
H21	C7	H22	108.206		H21	C7	H23	108.206
H22	C7	H23	108.055		H24	C8	H25	108.206
H24	C8	H26	108.206		H25	C8	H26	108.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.410
2	C	-0.410
3	C	-0.404
4	C	-0.404
5	C	-0.429
6	C	-0.429
7	C	-0.614
8	C	-0.614
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.205
13	H	0.205
14	H	0.205
15	H	0.205
16	H	0.205
17	H	0.208
18	H	0.208
19	H	0.208
20	H	0.208
21	H	0.207
22	H	0.207
23	H	0.207
24	H	0.207
25	H	0.207
26	H	0.207

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 -55.267 0.292 0.000 y 0.292 -54.900 0.000 z 0.000 0.000 -53.736

Traceless   x y z x -0.949 0.292 0.000 y 0.292 -0.398 0.000 z 0.000 0.000 1.348

Polar 3z2-r2 2.695 x2-y2 -0.367 xy 0.292 xz 0.000 yz 0.000

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

	x	y	z
x	12.458	-2.031	0.000
y	-2.031	13.793	0.000
z	0.000	0.000	10.783

<r²> (average value of r²) Ų

<r2>	683.548
(<r2>)1/2	26.145