All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-313.308413
Energy at 298.15K	-313.328375
Nuclear repulsion energy	374.581134

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 HF/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	3251	2935	0.00
2	Ag	3182	2873	0.00
3	Ag	3172	2864	0.00
4	Ag	3163	2856	0.00
5	Ag	3158	2851	0.00
6	Ag	1669	1507	0.00
7	Ag	1656	1495	0.00
8	Ag	1652	1491	0.00
9	Ag	1648	1488	0.00
10	Ag	1579	1425	0.00
11	Ag	1542	1392	0.00
12	Ag	1534	1385	0.00
13	Ag	1458	1317	0.00
14	Ag	1264	1142	0.00
15	Ag	1153	1041	0.00
16	Ag	1132	1022	0.00
17	Ag	1086	981	0.00
18	Ag	977	882	0.00
19	Ag	517	466	0.00
20	Ag	294	265	0.00
21	Ag	214	193	0.00
22	Au	3250	2935	230.62
23	Au	3227	2914	121.53
24	Au	3200	2890	1.80
25	Au	3179	2871	0.03
26	Au	1657	1496	14.97
27	Au	1469	1326	0.44
28	Au	1450	1309	0.47
29	Au	1370	1237	0.02
30	Au	1148	1036	0.24
31	Au	981	885	0.91
32	Au	836	755	1.39
33	Au	799	722	5.55
34	Au	253	229	0.00
35	Au	166	149	0.00
36	Au	70	63	0.00
37	Au	50	45	0.00
38	Bg	3250	2934	0.00
39	Bg	3214	2902	0.00
40	Bg	3188	2878	0.00
41	Bg	3177	2869	0.00
42	Bg	1657	1496	0.00
43	Bg	1471	1328	0.00
44	Bg	1454	1313	0.00
45	Bg	1414	1276	0.00
46	Bg	1342	1212	0.00
47	Bg	1070	966	0.00
48	Bg	897	810	0.00
49	Bg	807	728	0.00
50	Bg	256	231	0.00
51	Bg	141	127	0.00
52	Bg	115	104	0.00
53	Bu	3251	2935	120.07
54	Bu	3181	2872	65.46
55	Bu	3175	2867	237.25
56	Bu	3165	2858	9.75
57	Bu	3157	2851	1.25
58	Bu	1674	1511	12.32
59	Bu	1662	1500	2.54
60	Bu	1653	1492	2.19
61	Bu	1647	1487	0.00
62	Bu	1579	1425	7.17
63	Bu	1544	1394	2.07
64	Bu	1504	1358	1.01
65	Bu	1403	1267	0.09
66	Bu	1212	1094	10.12
67	Bu	1149	1038	0.14
68	Bu	1082	977	0.44
69	Bu	964	871	3.04
70	Bu	510	460	0.16
71	Bu	371	335	0.04
72	Bu	86	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 57911.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 52287.8 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 HF/6-31G

A	B	C
0.36038	0.01627	0.01592

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

Geometric Data calculated at HF/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	0.000
C2	-0.000	-0.767	0.000
C3	-1.408	1.372	0.000
C4	1.408	-1.372	0.000
C5	-1.408	2.905	0.000
C6	1.408	-2.905	0.000
C7	-2.817	3.503	0.000
C8	2.817	-3.503	0.000
H9	0.545	1.125	0.871
H10	0.545	1.125	-0.871
H11	-0.545	-1.125	0.871
H12	-0.545	-1.125	-0.871
H13	-1.953	1.014	-0.871
H14	-1.953	1.014	0.871
H15	1.953	-1.014	-0.871
H16	1.953	-1.014	0.871
H17	-0.863	3.264	0.870
H18	-0.863	3.264	-0.870
H19	0.863	-3.264	0.870
H20	0.863	-3.264	-0.870
H21	-2.786	4.587	0.000
H22	-3.375	3.187	-0.876
H23	-3.375	3.187	0.876
H24	2.786	-4.587	0.000
H25	3.375	-3.187	-0.876
H26	3.375	-3.187	0.876

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		1.5330	1.5327	2.5601	2.5606	3.9322	3.9276	5.1148	1.0881	1.0881	2.1527	2.1527	2.1532	2.1532	2.7827	2.7827	2.7818	2.7818	4.2123	4.2123	4.7284	4.2449	4.2449	6.0346	5.2713	5.2713
C2	1.5330		2.5601	1.5327	3.9322	2.5606	5.1148	3.9276	2.1527	2.1527	1.0881	1.0881	2.7827	2.7827	2.1532	2.1532	4.2123	4.2123	2.7818	2.7818	6.0346	5.2713	5.2713	4.7284	4.2449	4.2449
C3	1.5327	2.5601		3.9315	1.5331	5.1207	2.5546	6.4509	2.1525	2.1525	2.7818	2.7818	1.0882	1.0882	4.2129	4.2129	2.1520	2.1520	5.2349	5.2349	3.4976	2.8164	2.8164	7.2866	6.6654	6.6654
C4	2.5601	1.5327	3.9315		5.1207	1.5331	6.4509	2.5546	2.7818	2.7818	2.1525	2.1525	4.2129	4.2129	1.0882	1.0882	5.2349	5.2349	2.1520	2.1520	7.2866	6.6654	6.6654	3.4976	2.8164	2.8164
C5	2.5606	3.9322	1.5331	5.1207		6.4566	1.5312	7.6754	2.7824	2.7824	4.2126	4.2126	2.1521	2.1521	5.2361	5.2361	1.0873	1.0873	6.6309	6.6309	2.1743	2.1718	2.1718	8.5858	7.7947	7.7947
C6	3.9322	2.5606	5.1207	1.5331	6.4566		7.6754	1.5312	4.2126	4.2126	2.7824	2.7824	5.2361	5.2361	2.1521	2.1521	6.6309	6.6309	1.0873	1.0873	8.5858	7.7947	7.7947	2.1743	2.1718	2.1718
C7	3.9276	5.1148	2.5546	6.4509	1.5312	7.6754		8.9902	4.2094	4.2094	5.2284	5.2284	2.7743	2.7743	6.6272	6.6272	2.1526	2.1526	7.7515	7.7515	1.0845	1.0853	1.0853	9.8405	9.1578	9.1578
C8	5.1148	3.9276	6.4509	2.5546	7.6754	1.5312	8.9902		5.2284	5.2284	4.2094	4.2094	6.6272	6.6272	2.7743	2.7743	7.7515	7.7515	2.1526	2.1526	9.8405	9.1578	9.1578	1.0845	1.0853	1.0853
H9	1.0881	2.1527	2.1525	2.7818	2.7824	4.2126	4.2094	5.2284		1.7420	2.5004	3.0473	3.0477	2.5008	3.0974	2.5611	2.5607	3.0966	4.4001	4.7321	4.8826	4.7615	4.4293	6.1970	5.4457	5.1577
H10	1.0881	2.1527	2.1525	2.7818	2.7824	4.2126	4.2094	5.2284	1.7420		3.0473	2.5004	2.5008	3.0477	2.5611	3.0974	3.0966	2.5607	4.7321	4.4001	4.8826	4.4293	4.7615	6.1970	5.1577	5.4457
H11	2.1527	1.0881	2.7818	2.1525	4.2126	2.7824	5.2284	4.2094	2.5004	3.0473		1.7420	3.0974	2.5611	3.0477	2.5008	4.4001	4.7321	2.5607	3.0966	6.1970	5.4457	5.1577	4.8826	4.7615	4.4293
H12	2.1527	1.0881	2.7818	2.1525	4.2126	2.7824	5.2284	4.2094	3.0473	2.5004	1.7420		2.5611	3.0974	2.5008	3.0477	4.7321	4.4001	3.0966	2.5607	6.1970	5.1577	5.4457	4.8826	4.4293	4.7615
H13	2.1532	2.7827	1.0882	4.2129	2.1521	5.2361	2.7743	6.6272	3.0477	2.5008	3.0974	2.5611		1.7419	4.4017	4.7338	3.0461	2.4994	5.4097	5.1218	3.7700	2.5966	3.1298	7.3886	6.7852	7.0066
H14	2.1532	2.7827	1.0882	4.2129	2.1521	5.2361	2.7743	6.6272	2.5008	3.0477	2.5611	3.0974	1.7419		4.7338	4.4017	2.4994	3.0461	5.1218	5.4097	3.7700	3.1298	2.5966	7.3886	7.0066	6.7852
H15	2.7827	2.1532	4.2129	1.0882	5.2361	2.1521	6.6272	2.7743	3.0974	2.5611	3.0477	2.5008	4.4017	4.7338		1.7419	5.4097	5.1218	3.0461	2.4994	7.3886	6.7852	7.0066	3.7700	2.5966	3.1298
H16	2.7827	2.1532	4.2129	1.0882	5.2361	2.1521	6.6272	2.7743	2.5611	3.0974	2.5008	3.0477	4.7338	4.4017	1.7419		5.1218	5.4097	2.4994	3.0461	7.3886	7.0066	6.7852	3.7700	3.1298	2.5966
H17	2.7818	4.2123	2.1520	5.2349	1.0873	6.6309	2.1526	7.7515	2.5607	3.0966	4.4001	4.7321	3.0461	2.4994	5.4097	5.1218		1.7405	6.7516	6.9724	2.4911	3.0601	2.5126	8.7006	7.9136	7.7184
H18	2.7818	4.2123	2.1520	5.2349	1.0873	6.6309	2.1526	7.7515	3.0966	2.5607	4.7321	4.4001	2.4994	3.0461	5.1218	5.4097	1.7405		6.9724	6.7516	2.4911	2.5126	3.0601	8.7006	7.7184	7.9136
H19	4.2123	2.7818	5.2349	2.1520	6.6309	1.0873	7.7515	2.1526	4.4001	4.7321	2.5607	3.0966	5.4097	5.1218	3.0461	2.4994	6.7516	6.9724		1.7405	8.7006	7.9136	7.7184	2.4911	3.0601	2.5126
H20	4.2123	2.7818	5.2349	2.1520	6.6309	1.0873	7.7515	2.1526	4.7321	4.4001	3.0966	2.5607	5.1218	5.4097	2.4994	3.0461	6.9724	6.7516	1.7405		8.7006	7.7184	7.9136	2.4911	2.5126	3.0601
H21	4.7284	6.0346	3.4976	7.2866	2.1743	8.5858	1.0845	9.8405	4.8826	4.8826	6.1970	6.1970	3.7700	3.7700	7.3886	7.3886	2.4911	2.4911	8.7006	8.7006		1.7528	1.7528	10.7331	9.9578	9.9578
H22	4.2449	5.2713	2.8164	6.6654	2.1718	7.7947	1.0853	9.1578	4.7615	4.4293	5.4457	5.1577	2.5966	3.1298	6.7852	7.0066	3.0601	2.5126	7.9136	7.7184	1.7528		1.7529	9.9578	9.2838	9.4478
H23	4.2449	5.2713	2.8164	6.6654	2.1718	7.7947	1.0853	9.1578	4.4293	4.7615	5.1577	5.4457	3.1298	2.5966	7.0066	6.7852	2.5126	3.0601	7.7184	7.9136	1.7528	1.7529		9.9578	9.4478	9.2838
H24	6.0346	4.7284	7.2866	3.4976	8.5858	2.1743	9.8405	1.0845	6.1970	6.1970	4.8826	4.8826	7.3886	7.3886	3.7700	3.7700	8.7006	8.7006	2.4911	2.4911	10.7331	9.9578	9.9578		1.7528	1.7528
H25	5.2713	4.2449	6.6654	2.8164	7.7947	2.1718	9.1578	1.0853	5.4457	5.1577	4.7615	4.4293	6.7852	7.0066	2.5966	3.1298	7.9136	7.7184	3.0601	2.5126	9.9578	9.2838	9.4478	1.7528		1.7529
H26	5.2713	4.2449	6.6654	2.8164	7.7947	2.1718	9.1578	1.0853	5.1577	5.4457	4.4293	4.7615	7.0066	6.7852	3.1298	2.5966	7.7184	7.9136	2.5126	3.0601	9.9578	9.4478	9.2838	1.7528	1.7529

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.248		C1	C2	H11	109.252
C1	C2	H12	109.252		C1	C3	C5	113.276
C1	C3	H13	109.305		C1	C3	H14	109.305
C2	C1	C3	113.248		C2	C1	H9	109.252
C2	C1	H10	109.252		C2	C4	C6	113.276
C2	C4	H15	109.305		C2	C4	H16	109.305
C3	C1	H9	109.255		C3	C1	H10	109.255
C3	C5	C7	112.959		C3	C5	H17	109.243
C3	C5	H18	109.243		C4	C2	H11	109.255
C4	C2	H12	109.255		C4	C6	C8	112.959
C4	C6	H19	109.243		C4	C6	H20	109.243
C5	C3	H13	109.195		C5	C3	H14	109.195
C5	C7	H21	111.307		C5	C7	H22	111.062
C5	C7	H23	111.062		C6	C4	H15	109.195
C6	C4	H16	109.195		C6	C8	H24	111.307
C6	C8	H25	111.062		C6	C8	H26	111.062
C7	C5	H17	109.423		C7	C5	H18	109.423
C8	C6	H19	109.423		C8	C6	H20	109.423
H9	C1	H10	106.345		H11	C2	H12	106.345
H13	C3	H14	106.330		H15	C4	H16	106.330
H17	C5	H18	106.335		H19	C6	H20	106.335
H21	C7	H22	107.764		H21	C7	H23	107.764
H22	C7	H23	107.717		H24	C8	H25	107.764
H24	C8	H26	107.764		H25	C8	H26	107.717

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.294
2	C	-0.294
3	C	-0.289
4	C	-0.289
5	C	-0.299
6	C	-0.299
7	C	-0.451
8	C	-0.451
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147
13	H	0.146
14	H	0.146
15	H	0.146
16	H	0.146
17	H	0.149
18	H	0.149
19	H	0.149
20	H	0.149
21	H	0.151
22	H	0.148
23	H	0.148
24	H	0.151
25	H	0.148
26	H	0.148

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 -57.028 0.489 0.000 y 0.489 -56.469 0.000 z 0.000 0.000 -55.027

Traceless   x y z x -1.281 0.489 0.000 y 0.489 -0.441 0.000 z 0.000 0.000 1.722

Polar 3z2-r2 3.444 x2-y2 -0.559 xy 0.489 xz 0.000 yz 0.000

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

	x	y	z
x	12.371	-1.691	0.000
y	-1.691	13.549	0.000
z	0.000	0.000	11.047

<r²> (average value of r²) Ų

<r2>	683.213
(<r2>)1/2	26.138