All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-313.555074
Energy at 298.15K	-313.574976
HF Energy	-313.555074
Nuclear repulsion energy	375.714544

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/Def2TZVPP

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	3210	2910	0.00
2	Ag	3153	2858	0.00
3	Ag	3145	2851	0.00
4	Ag	3137	2843	0.00
5	Ag	3131	2838	0.00
6	Ag	1628	1476	0.00
7	Ag	1615	1464	0.00
8	Ag	1608	1458	0.00
9	Ag	1605	1455	0.00
10	Ag	1547	1402	0.00
11	Ag	1538	1394	0.00
12	Ag	1511	1369	0.00
13	Ag	1413	1281	0.00
14	Ag	1244	1128	0.00
15	Ag	1133	1027	0.00
16	Ag	1115	1010	0.00
17	Ag	1074	973	0.00
18	Ag	962	872	0.00
19	Ag	504	457	0.00
20	Ag	290	263	0.00
21	Ag	209	190	0.00
22	Au	3210	2910	277.41
23	Au	3191	2893	91.97
24	Au	3164	2868	1.69
25	Au	3145	2850	0.05
26	Au	1614	1463	12.15
27	Au	1446	1311	0.49
28	Au	1423	1290	0.54
29	Au	1338	1213	0.01
30	Au	1112	1008	0.08
31	Au	945	857	0.34
32	Au	807	731	0.72
33	Au	778	705	3.70
34	Au	262	238	0.00
35	Au	170	154	0.00
36	Au	72	65	0.01
37	Au	51	46	0.01
38	Bg	3209	2909	0.00
39	Bg	3177	2880	0.00
40	Bg	3152	2857	0.00
41	Bg	3143	2849	0.00
42	Bg	1614	1463	0.00
43	Bg	1446	1311	0.00
44	Bg	1433	1299	0.00
45	Bg	1385	1255	0.00
46	Bg	1309	1187	0.00
47	Bg	1033	937	0.00
48	Bg	864	783	0.00
49	Bg	782	709	0.00
50	Bg	265	241	0.00
51	Bg	145	131	0.00
52	Bg	118	107	0.00
53	Bu	3210	2910	132.92
54	Bu	3152	2857	88.99
55	Bu	3149	2855	220.17
56	Bu	3138	2844	4.85
57	Bu	3130	2837	1.81
58	Bu	1633	1480	10.20
59	Bu	1622	1470	1.56
60	Bu	1609	1458	1.12
61	Bu	1605	1455	0.36
62	Bu	1541	1396	3.34
63	Bu	1535	1391	1.03
64	Bu	1468	1330	2.02
65	Bu	1353	1227	4.51
66	Bu	1183	1072	1.96
67	Bu	1130	1025	0.20
68	Bu	1071	971	0.40
69	Bu	949	860	1.77
70	Bu	500	453	0.14
71	Bu	362	328	0.02
72	Bu	84	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 56999.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 51664.6 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/Def2TZVPP

A	B	C
0.36313	0.01637	0.01603

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.764	0.000
C2	0.000	-0.764	0.000
C3	-1.392	1.394	0.000
C4	1.392	-1.394	0.000
C5	-1.392	2.921	0.000
C6	1.392	-2.921	0.000
C7	-2.786	3.538	0.000
C8	2.786	-3.538	0.000
H9	0.548	1.118	0.873
H10	0.548	1.118	-0.873
H11	-0.548	-1.118	0.873
H12	-0.548	-1.118	-0.873
H13	-1.941	1.041	-0.873
H14	-1.941	1.041	0.873
H15	1.941	-1.041	-0.873
H16	1.941	-1.041	0.873
H17	-0.843	3.274	0.872
H18	-0.843	3.274	-0.872
H19	0.843	-3.274	0.872
H20	0.843	-3.274	-0.872
H21	-2.748	4.624	0.000
H22	-3.351	3.231	-0.877
H23	-3.351	3.231	0.877
H24	2.748	-4.624	0.000
H25	3.351	-3.231	-0.877
H26	3.351	-3.231	0.877

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		1.5280	1.5276	2.5682	2.5671	3.9393	3.9312	5.1255	1.0898	1.0898	2.1454	2.1454	2.1461	2.1461	2.7911	2.7911	2.7882	2.7882	4.2168	4.2168	4.7382	4.2518	4.2518	6.0486	5.2874	5.2874
C2	1.5280		2.5682	1.5276	3.9393	2.5671	5.1255	3.9312	2.1454	2.1454	1.0898	1.0898	2.7911	2.7911	2.1461	2.1461	4.2168	4.2168	2.7882	2.7882	6.0486	5.2874	5.2874	4.7382	4.2518	4.2518
C3	1.5276	2.5682		3.9400	1.5271	5.1352	2.5573	6.4637	2.1450	2.1450	2.7900	2.7900	1.0901	1.0901	4.2193	4.2193	2.1445	2.1445	5.2489	5.2489	3.5033	2.8246	2.8246	7.3046	6.6821	6.6821
C4	2.5682	1.5276	3.9400		5.1352	1.5271	6.4637	2.5573	2.7900	2.7900	2.1450	2.1450	4.2193	4.2193	1.0901	1.0901	5.2489	5.2489	2.1445	2.1445	7.3046	6.6821	6.6821	3.5033	2.8246	2.8246
C5	2.5671	3.9393	1.5271	5.1352		6.4716	1.5241	7.6925	2.7886	2.7886	4.2175	4.2175	2.1442	2.1442	5.2509	5.2509	1.0896	1.0896	6.6439	6.6439	2.1769	2.1679	2.1679	8.6064	7.8171	7.8171
C6	3.9393	2.5671	5.1352	1.5271	6.4716		7.6925	1.5241	4.2175	4.2175	2.7886	2.7886	5.2509	5.2509	2.1442	2.1442	6.6439	6.6439	1.0896	1.0896	8.6064	7.8171	7.8171	2.1769	2.1679	2.1679
C7	3.9312	5.1255	2.5573	6.4637	1.5241	7.6925		9.0063	4.2109	4.2109	5.2391	5.2391	2.7768	2.7768	6.6389	6.6389	2.1457	2.1457	7.7679	7.7679	1.0869	1.0871	1.0871	9.8613	9.1783	9.1783
C8	5.1255	3.9312	6.4637	2.5573	7.6925	1.5241	9.0063		5.2391	5.2391	4.2109	4.2109	6.6389	6.6389	2.7768	2.7768	7.7679	7.7679	2.1457	2.1457	9.8613	9.1783	9.1783	1.0869	1.0871	1.0871
H9	1.0898	2.1454	2.1450	2.7900	2.7886	4.2175	4.2109	5.2391		1.7461	2.4894	3.0407	3.0412	2.4899	3.1068	2.5696	2.5662	3.1036	4.4021	4.7355	4.8906	4.7668	4.4341	6.2108	5.4615	5.1737
H10	1.0898	2.1454	2.1450	2.7900	2.7886	4.2175	4.2109	5.2391	1.7461		3.0407	2.4894	2.4899	3.0412	2.5696	3.1068	3.1036	2.5662	4.7355	4.4021	4.8906	4.4341	4.7668	6.2108	5.1737	5.4615
H11	2.1454	1.0898	2.7900	2.1450	4.2175	2.7886	5.2391	4.2109	2.4894	3.0407		1.7461	3.1068	2.5696	3.0412	2.4899	4.4021	4.7355	2.5662	3.1036	6.2108	5.4615	5.1737	4.8906	4.7668	4.4341
H12	2.1454	1.0898	2.7900	2.1450	4.2175	2.7886	5.2391	4.2109	3.0407	2.4894	1.7461		2.5696	3.1068	2.4899	3.0412	4.7355	4.4021	3.1036	2.5662	6.2108	5.1737	5.4615	4.8906	4.4341	4.7668
H13	2.1461	2.7911	1.0901	4.2193	2.1442	5.2509	2.7768	6.6389	3.0412	2.4899	3.1068	2.5696		1.7464	4.4054	4.7389	3.0397	2.4885	5.4244	5.1358	3.7752	2.6041	3.1374	7.4058	6.8009	7.0224
H14	2.1461	2.7911	1.0901	4.2193	2.1442	5.2509	2.7768	6.6389	2.4899	3.0412	2.5696	3.1068	1.7464		4.7389	4.4054	2.4885	3.0397	5.1358	5.4244	3.7752	3.1374	2.6041	7.4058	7.0224	6.8009
H15	2.7911	2.1461	4.2193	1.0901	5.2509	2.1442	6.6389	2.7768	3.1068	2.5696	3.0412	2.4899	4.4054	4.7389		1.7464	5.4244	5.1358	3.0397	2.4885	7.4058	6.8009	7.0224	3.7752	2.6041	3.1374
H16	2.7911	2.1461	4.2193	1.0901	5.2509	2.1442	6.6389	2.7768	2.5696	3.1068	2.4899	3.0412	4.7389	4.4054	1.7464		5.1358	5.4244	2.4885	3.0397	7.4058	7.0224	6.8009	3.7752	3.1374	2.6041
H17	2.7882	4.2168	2.1445	5.2489	1.0896	6.6439	2.1457	7.7679	2.5662	3.1036	4.4021	4.7355	3.0397	2.4885	5.4244	5.1358		1.7448	6.7625	6.9840	2.4921	3.0574	2.5077	8.7204	7.9351	7.7400
H18	2.7882	4.2168	2.1445	5.2489	1.0896	6.6439	2.1457	7.7679	3.1036	2.5662	4.7355	4.4021	2.4885	3.0397	5.1358	5.4244	1.7448		6.9840	6.7625	2.4921	2.5077	3.0574	8.7204	7.7400	7.9351
H19	4.2168	2.7882	5.2489	2.1445	6.6439	1.0896	7.7679	2.1457	4.4021	4.7355	2.5662	3.1036	5.4244	5.1358	3.0397	2.4885	6.7625	6.9840		1.7448	8.7204	7.9351	7.7400	2.4921	3.0574	2.5077
H20	4.2168	2.7882	5.2489	2.1445	6.6439	1.0896	7.7679	2.1457	4.7355	4.4021	3.1036	2.5662	5.1358	5.4244	2.4885	3.0397	6.9840	6.7625	1.7448		8.7204	7.7400	7.9351	2.4921	2.5077	3.0574
H21	4.7382	6.0486	3.5033	7.3046	2.1769	8.6064	1.0869	9.8613	4.8906	4.8906	6.2108	6.2108	3.7752	3.7752	7.4058	7.4058	2.4921	2.4921	8.7204	8.7204		1.7531	1.7531	10.7581	9.9831	9.9831
H22	4.2518	5.2874	2.8246	6.6821	2.1679	7.8171	1.0871	9.1783	4.7668	4.4341	5.4615	5.1737	2.6041	3.1374	6.8009	7.0224	3.0574	2.5077	7.9351	7.7400	1.7531		1.7531	9.9831	9.3091	9.4728
H23	4.2518	5.2874	2.8246	6.6821	2.1679	7.8171	1.0871	9.1783	4.4341	4.7668	5.1737	5.4615	3.1374	2.6041	7.0224	6.8009	2.5077	3.0574	7.7400	7.9351	1.7531	1.7531		9.9831	9.4728	9.3091
H24	6.0486	4.7382	7.3046	3.5033	8.6064	2.1769	9.8613	1.0869	6.2108	6.2108	4.8906	4.8906	7.4058	7.4058	3.7752	3.7752	8.7204	8.7204	2.4921	2.4921	10.7581	9.9831	9.9831		1.7531	1.7531
H25	5.2874	4.2518	6.6821	2.8246	7.8171	2.1679	9.1783	1.0871	5.4615	5.1737	4.7668	4.4341	6.8009	7.0224	2.6041	3.1374	7.9351	7.7400	3.0574	2.5077	9.9831	9.3091	9.4728	1.7531		1.7531
H26	5.2874	4.2518	6.6821	2.8246	7.8171	2.1679	9.1783	1.0871	5.1737	5.4615	4.4341	4.7668	7.0224	6.8009	3.1374	2.6041	7.7400	7.9351	2.5077	3.0574	9.9831	9.4728	9.3091	1.7531	1.7531

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	114.381		C1	C2	H11	108.928
C1	C2	H12	108.928		C1	C3	C5	114.354
C1	C3	H13	108.989		C1	C3	H14	108.989
C2	C1	C3	114.381		C2	C1	H9	108.928
C2	C1	H10	108.928		C2	C4	C6	114.354
C2	C4	H15	108.989		C2	C4	H16	108.989
C3	C1	H9	108.919		C3	C1	H10	108.919
C3	C5	C7	113.883		C3	C5	H17	108.925
C3	C5	H18	108.925		C4	C2	H11	108.919
C4	C2	H12	108.919		C4	C6	C8	113.883
C4	C6	H19	108.925		C4	C6	H20	108.925
C5	C3	H13	108.879		C5	C3	H14	108.879
C5	C7	H21	111.880		C5	C7	H22	111.141
C5	C7	H23	111.141		C6	C4	H15	108.879
C6	C4	H16	108.879		C6	C8	H24	111.880
C6	C8	H25	111.141		C6	C8	H26	111.141
C7	C5	H17	109.227		C7	C5	H18	109.227
C8	C6	H19	109.227		C8	C6	H20	109.227
H9	C1	H10	106.472		H11	C2	H12	106.472
H13	C3	H14	106.456		H15	C4	H16	106.456
H17	C5	H18	106.383		H19	C6	H20	106.383
H21	C7	H22	107.492		H21	C7	H23	107.492
H22	C7	H23	107.481		H24	C8	H25	107.492
H24	C8	H26	107.492		H25	C8	H26	107.481

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.052
2	C	-0.052
3	C	-0.061
4	C	-0.061
5	C	-0.020
6	C	-0.020
7	C	-0.192
8	C	-0.192
9	H	0.030
10	H	0.030
11	H	0.030
12	H	0.030
13	H	0.029
14	H	0.029
15	H	0.029
16	H	0.029
17	H	0.026
18	H	0.026
19	H	0.026
20	H	0.026
21	H	0.060
22	H	0.047
23	H	0.047
24	H	0.060
25	H	0.047
26	H	0.047

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 -57.323 0.836 0.000 y 0.836 -56.526 0.000 z 0.000 0.000 -54.271

Traceless   x y z x -1.925 0.836 0.000 y 0.836 -0.729 0.000 z 0.000 0.000 2.654

Polar 3z2-r2 5.308 x2-y2 -0.797 xy 0.836 xz 0.000 yz 0.000

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

	x	y	z
x	14.316	-2.175	0.000
y	-2.175	15.596	0.000
z	0.000	0.000	12.050

<r²> (average value of r²) Ų

<r2>	679.111
(<r2>)1/2	26.060