All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-315.245675
Energy at 298.15K	-315.264862
Nuclear repulsion energy	372.046479

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 PBEPBE/cc-pVDZ

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	3048	3030	0.00
2	Ag	2963	2946	0.00
3	Ag	2949	2932	0.00
4	Ag	2935	2918	0.00
5	Ag	2934	2917	0.00
6	Ag	1434	1425	0.00
7	Ag	1421	1412	0.00
8	Ag	1411	1403	0.00
9	Ag	1407	1399	0.00
10	Ag	1353	1345	0.00
11	Ag	1346	1339	0.00
12	Ag	1326	1318	0.00
13	Ag	1241	1234	0.00
14	Ag	1124	1117	0.00
15	Ag	1069	1062	0.00
16	Ag	1053	1047	0.00
17	Ag	991	986	0.00
18	Ag	889	884	0.00
19	Ag	456	454	0.00
20	Ag	271	269	0.00
21	Ag	188	187	0.00
22	Au	3040	3022	92.75
23	Au	3001	2983	144.84
24	Au	2984	2967	0.56
25	Au	2962	2945	0.27
26	Au	1419	1411	12.68
27	Au	1284	1276	0.58
28	Au	1265	1257	0.21
29	Au	1181	1174	0.07
30	Au	999	993	0.36
31	Au	848	843	1.11
32	Au	735	731	1.72
33	Au	721	717	6.78
34	Au	245	243	0.00
35	Au	164	163	0.00
36	Au	75	75	0.00
37	Au	47	47	0.00
38	Bg	3040	3022	0.00
39	Bg	2994	2976	0.00
40	Bg	2972	2955	0.00
41	Bg	2958	2941	0.00
42	Bg	1419	1411	0.00
43	Bg	1284	1277	0.00
44	Bg	1273	1265	0.00
45	Bg	1227	1219	0.00
46	Bg	1152	1146	0.00
47	Bg	927	921	0.00
48	Bg	779	775	0.00
49	Bg	721	717	0.00
50	Bg	248	246	0.00
51	Bg	140	139	0.00
52	Bg	111	111	0.00
53	Bu	3048	3030	67.19
54	Bu	2963	2946	76.56
55	Bu	2950	2933	158.38
56	Bu	2942	2925	26.61
57	Bu	2932	2915	2.60
58	Bu	1438	1429	6.92
59	Bu	1428	1420	1.52
60	Bu	1414	1405	0.84
61	Bu	1407	1399	0.13
62	Bu	1350	1342	2.96
63	Bu	1344	1337	0.89
64	Bu	1289	1281	3.42
65	Bu	1192	1185	6.60
66	Bu	1073	1067	2.57
67	Bu	1056	1050	1.00
68	Bu	1015	1009	0.48
69	Bu	872	867	3.76
70	Bu	460	457	0.12
71	Bu	325	324	0.05
72	Bu	78	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 52296.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 51993.1 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 PBEPBE/cc-pVDZ

A	B	C
0.35343	0.01615	0.01581

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

Geometric Data calculated at PBEPBE/cc-pVDZ

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	-1.400	1.388	0.000
C4	1.400	-1.388	0.000
C5	-1.400	2.921	0.000
C6	1.400	-2.921	0.000
C7	-2.805	3.529	0.000
C8	2.805	-3.529	0.000
H9	0.567	1.133	0.888
H10	0.567	1.133	-0.888
H11	-0.567	-1.133	0.888
H12	-0.567	-1.133	-0.888
H13	-1.965	1.021	-0.887
H14	-1.965	1.021	0.887
H15	1.965	-1.021	-0.887
H16	1.965	-1.021	0.887
H17	-0.834	3.286	0.887
H18	-0.834	3.286	-0.887
H19	0.834	-3.286	0.887
H20	0.834	-3.286	-0.887
H21	-2.773	4.637	0.000
H22	-3.382	3.211	-0.894
H23	-3.382	3.211	0.894
H24	2.773	-4.637	0.000
H25	3.382	-3.211	-0.894
H26	3.382	-3.211	0.894

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		1.5331	1.5330	2.5680	2.5703	3.9438	3.9379	5.1291	1.1141	1.1141	2.1726	2.1726	2.1727	2.1727	2.7995	2.7995	2.7988	2.7988	4.2311	4.2311	4.7625	4.2690	4.2690	6.0729	5.2959	5.2959
C2	1.5331		2.5680	1.5330	3.9438	2.5703	5.1291	3.9379	2.1726	2.1726	1.1141	1.1141	2.7995	2.7995	2.1727	2.1727	4.2311	4.2311	2.7988	2.7988	6.0729	5.2959	5.2959	4.7625	4.2690	4.2690
C3	1.5330	2.5680		3.9420	1.5335	5.1384	2.5611	6.4692	2.1725	2.1725	2.7993	2.7993	1.1143	1.1143	4.2321	4.2321	2.1702	2.1702	5.2555	5.2555	3.5278	2.8378	2.8378	7.3287	6.6942	6.6942
C4	2.5680	1.5330	3.9420		5.1384	1.5335	6.4692	2.5611	2.7993	2.7993	2.1725	2.1725	4.2321	4.2321	1.1143	1.1143	5.2555	5.2555	2.1702	2.1702	7.3287	6.6942	6.6942	3.5278	2.8378	2.8378
C5	2.5703	3.9438	1.5335	5.1384		6.4784	1.5307	7.6994	2.8021	2.8021	4.2331	4.2331	2.1722	2.1722	5.2582	5.2582	1.1133	1.1133	6.6563	6.6563	2.1979	2.1937	2.1937	8.6337	7.8274	7.8274
C6	3.9438	2.5703	5.1384	1.5335	6.4784		7.6994	1.5307	4.2331	4.2331	2.8021	2.8021	5.2582	5.2582	2.1722	2.1722	6.6563	6.6563	1.1133	1.1133	8.6337	7.8274	7.8274	2.1979	2.1937	2.1937
C7	3.9379	5.1291	2.5611	6.4692	1.5307	7.6994		9.0155	4.2301	4.2301	5.2470	5.2470	2.7898	2.7898	6.6512	6.6512	2.1743	2.1743	7.7764	7.7764	1.1088	1.1105	1.1105	9.8892	9.1925	9.1925
C8	5.1291	3.9379	6.4692	2.5611	7.6994	1.5307	9.0155		5.2470	5.2470	4.2301	4.2301	6.6512	6.6512	2.7898	2.7898	7.7764	7.7764	2.1743	2.1743	9.8892	9.1925	9.1925	1.1088	1.1105	1.1105
H9	1.1141	2.1726	2.1725	2.7993	2.8021	4.2331	4.2301	5.2470		1.7750	2.5340	3.0939	3.0941	2.5343	3.1218	2.5681	2.5686	3.1220	4.4272	4.7696	4.9214	4.8045	4.4621	6.2412	5.4746	5.1767
H10	1.1141	2.1726	2.1725	2.7993	2.8021	4.2331	4.2301	5.2470	1.7750		3.0939	2.5340	2.5343	3.0941	2.5681	3.1218	3.1220	2.5686	4.7696	4.4272	4.9214	4.4621	4.8045	6.2412	5.1767	5.4746
H11	2.1726	1.1141	2.7993	2.1725	4.2331	2.8021	5.2470	4.2301	2.5340	3.0939		1.7750	3.1218	2.5681	3.0941	2.5343	4.4272	4.7696	2.5686	3.1220	6.2412	5.4746	5.1767	4.9214	4.8045	4.4621
H12	2.1726	1.1141	2.7993	2.1725	4.2331	2.8021	5.2470	4.2301	3.0939	2.5340	1.7750		2.5681	3.1218	2.5343	3.0941	4.7696	4.4272	3.1220	2.5686	6.2412	5.1767	5.4746	4.9214	4.4621	4.8045
H13	2.1727	2.7995	1.1143	4.2321	2.1722	5.2582	2.7898	6.6512	3.0941	2.5343	3.1218	2.5681		1.7749	4.4288	4.7713	3.0915	2.5315	5.4345	5.1367	3.8104	2.6086	3.1587	7.4331	6.8191	7.0479
H14	2.1727	2.7995	1.1143	4.2321	2.1722	5.2582	2.7898	6.6512	2.5343	3.0941	2.5681	3.1218	1.7749		4.7713	4.4288	2.5315	3.0915	5.1367	5.4345	3.8104	3.1587	2.6086	7.4331	7.0479	6.8191
H15	2.7995	2.1727	4.2321	1.1143	5.2582	2.1722	6.6512	2.7898	3.1218	2.5681	3.0941	2.5343	4.4288	4.7713		1.7749	5.4345	5.1367	3.0915	2.5315	7.4331	6.8191	7.0479	3.8104	2.6086	3.1587
H16	2.7995	2.1727	4.2321	1.1143	5.2582	2.1722	6.6512	2.7898	2.5681	3.1218	2.5343	3.0941	4.7713	4.4288	1.7749		5.1367	5.4345	2.5315	3.0915	7.4331	7.0479	6.8191	3.8104	3.1587	2.6086
H17	2.7988	4.2311	2.1702	5.2555	1.1133	6.6563	2.1743	7.7764	2.5686	3.1220	4.4272	4.7696	3.0915	2.5315	5.4345	5.1367		1.7741	6.7804	7.0086	2.5240	3.1091	2.5486	8.7508	7.9474	7.7453
H18	2.7988	4.2311	2.1702	5.2555	1.1133	6.6563	2.1743	7.7764	3.1220	2.5686	4.7696	4.4272	2.5315	3.0915	5.1367	5.4345	1.7741		7.0086	6.7804	2.5240	2.5486	3.1091	8.7508	7.7453	7.9474
H19	4.2311	2.7988	5.2555	2.1702	6.6563	1.1133	7.7764	2.1743	4.4272	4.7696	2.5686	3.1220	5.4345	5.1367	3.0915	2.5315	6.7804	7.0086		1.7741	8.7508	7.9474	7.7453	2.5240	3.1091	2.5486
H20	4.2311	2.7988	5.2555	2.1702	6.6563	1.1133	7.7764	2.1743	4.7696	4.4272	3.1220	2.5686	5.1367	5.4345	2.5315	3.0915	7.0086	6.7804	1.7741		8.7508	7.7453	7.9474	2.5240	2.5486	3.1091
H21	4.7625	6.0729	3.5278	7.3287	2.1979	8.6337	1.1088	9.8892	4.9214	4.9214	6.2412	6.2412	3.8104	3.8104	7.4331	7.4331	2.5240	2.5240	8.7508	8.7508		1.7899	1.7899	10.8062	10.0139	10.0139
H22	4.2690	5.2959	2.8378	6.6942	2.1937	7.8274	1.1105	9.1925	4.8045	4.4621	5.4746	5.1767	2.6086	3.1587	6.8191	7.0479	3.1091	2.5486	7.9474	7.7453	1.7899		1.7875	10.0139	9.3272	9.4969
H23	4.2690	5.2959	2.8378	6.6942	2.1937	7.8274	1.1105	9.1925	4.4621	4.8045	5.1767	5.4746	3.1587	2.6086	7.0479	6.8191	2.5486	3.1091	7.7453	7.9474	1.7899	1.7875		10.0139	9.4969	9.3272
H24	6.0729	4.7625	7.3287	3.5278	8.6337	2.1979	9.8892	1.1088	6.2412	6.2412	4.9214	4.9214	7.4331	7.4331	3.8104	3.8104	8.7508	8.7508	2.5240	2.5240	10.8062	10.0139	10.0139		1.7899	1.7899
H25	5.2959	4.2690	6.6942	2.8378	7.8274	2.1937	9.1925	1.1105	5.4746	5.1767	4.8045	4.4621	6.8191	7.0479	2.6086	3.1587	7.9474	7.7453	3.1091	2.5486	10.0139	9.3272	9.4969	1.7899		1.7875
H26	5.2959	4.2690	6.6942	2.8378	7.8274	2.1937	9.1925	1.1105	5.1767	5.4746	4.4621	4.8045	7.0479	6.8191	3.1587	2.6086	7.7453	7.9474	2.5486	3.1091	10.0139	9.4969	9.3272	1.7899	1.7875

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.767		C1	C2	H11	109.283
C1	C2	H12	109.283		C1	C3	C5	113.903
C1	C3	H13	109.297		C1	C3	H14	109.297
C2	C1	C3	113.767		C2	C1	H9	109.283
C2	C1	H10	109.283		C2	C4	C6	113.903
C2	C4	H15	109.297		C2	C4	H16	109.297
C3	C1	H9	109.287		C3	C1	H10	109.287
C3	C5	C7	113.399		C3	C5	H17	109.124
C3	C5	H18	109.124		C4	C2	H11	109.287
C4	C2	H12	109.287		C4	C6	C8	113.399
C4	C6	H19	109.124		C4	C6	H20	109.124
C5	C3	H13	109.217		C5	C3	H14	109.217
C5	C7	H21	111.754		C5	C7	H22	111.315
C5	C7	H23	111.315		C6	C4	H15	109.217
C6	C4	H16	109.217		C6	C8	H24	111.754
C6	C8	H25	111.315		C6	C8	H26	111.315
C7	C5	H17	109.629		C7	C5	H18	109.629
C8	C6	H19	109.629		C8	C6	H20	109.629
H9	C1	H10	105.612		H11	C2	H12	105.612
H13	C3	H14	105.576		H15	C4	H16	105.576
H17	C5	H18	105.643		H19	C6	H20	105.643
H21	C7	H22	107.521		H21	C7	H23	107.521
H22	C7	H23	107.187		H24	C8	H25	107.521
H24	C8	H26	107.521		H25	C8	H26	107.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.034
2	C	-0.034
3	C	-0.038
4	C	-0.038
5	C	-0.068
6	C	-0.068
7	C	-0.044
8	C	-0.044
9	H	0.015
10	H	0.015
11	H	0.015
12	H	0.015
13	H	0.015
14	H	0.015
15	H	0.015
16	H	0.015
17	H	0.019
18	H	0.019
19	H	0.019
20	H	0.019
21	H	0.025
22	H	0.030
23	H	0.030
24	H	0.025
25	H	0.030
26	H	0.030

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 -56.377 0.398 0.000 y 0.398 -55.665 0.000 z 0.000 0.000 -54.450

Traceless   x y z x -1.319 0.398 0.000 y 0.398 -0.251 0.000 z 0.000 0.000 1.570

Polar 3z2-r2 3.140 x2-y2 -0.712 xy 0.398 xz 0.000 yz 0.000

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

	x	y	z
x	14.718	-2.534	0.000
y	-2.534	16.338	0.000
z	0.000	0.000	12.204

<r²> (average value of r²) Ų

<r2>	688.113
(<r2>)1/2	26.232