All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-315.478228
Energy at 298.15K	-315.497399
Nuclear repulsion energy	370.044515

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 BLYP/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	3013	3017	0.00
2	Ag	2943	2948	0.00
3	Ag	2927	2932	0.00
4	Ag	2915	2920	0.00
5	Ag	2914	2918	0.00
6	Ag	1445	1448	0.00
7	Ag	1431	1434	0.00
8	Ag	1421	1423	0.00
9	Ag	1418	1420	0.00
10	Ag	1359	1362	0.00
11	Ag	1348	1350	0.00
12	Ag	1337	1339	0.00
13	Ag	1259	1261	0.00
14	Ag	1115	1117	0.00
15	Ag	1042	1043	0.00
16	Ag	1025	1027	0.00
17	Ag	973	974	0.00
18	Ag	879	881	0.00
19	Ag	458	459	0.00
20	Ag	266	267	0.00
21	Ag	189	190	0.00
22	Au	3006	3011	132.86
23	Au	2973	2978	159.74
24	Au	2953	2957	2.04
25	Au	2932	2937	0.16
26	Au	1430	1432	9.37
27	Au	1293	1295	0.46
28	Au	1273	1275	0.25
29	Au	1190	1192	0.02
30	Au	1007	1009	0.24
31	Au	856	857	0.78
32	Au	741	742	1.26
33	Au	725	726	4.82
34	Au	244	244	0.00
35	Au	162	162	0.00
36	Au	72	72	0.00
37	Au	46	46	0.00
38	Bg	3006	3011	0.00
39	Bg	2964	2968	0.00
40	Bg	2941	2946	0.00
41	Bg	2930	2934	0.00
42	Bg	1430	1432	0.00
43	Bg	1294	1296	0.00
44	Bg	1282	1284	0.00
45	Bg	1236	1238	0.00
46	Bg	1161	1163	0.00
47	Bg	935	936	0.00
48	Bg	786	787	0.00
49	Bg	725	726	0.00
50	Bg	247	248	0.00
51	Bg	138	139	0.00
52	Bg	110	110	0.00
53	Bu	3013	3017	89.55
54	Bu	2943	2948	87.52
55	Bu	2930	2935	188.55
56	Bu	2921	2925	9.97
57	Bu	2912	2916	2.51
58	Bu	1450	1453	2.69
59	Bu	1439	1441	1.29
60	Bu	1424	1426	0.82
61	Bu	1418	1420	0.26
62	Bu	1358	1361	0.54
63	Bu	1350	1353	2.08
64	Bu	1304	1306	5.08
65	Bu	1209	1210	12.47
66	Bu	1064	1065	2.40
67	Bu	1038	1039	0.11
68	Bu	985	987	0.46
69	Bu	863	865	2.28
70	Bu	457	457	0.13
71	Bu	328	328	0.04
72	Bu	78	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 52121.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 52204.5 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 BLYP/cc-pVDZ

A	B	C
0.35119	0.01593	0.01560

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.772	0.000
C2	-0.002	-0.772	0.000
C3	-1.409	1.398	0.000
C4	1.409	-1.398	0.000
C5	-1.409	2.942	0.000
C6	1.409	-2.942	0.000
C7	-2.824	3.555	0.000
C8	2.824	-3.555	0.000
H9	0.566	1.138	0.888
H10	0.566	1.138	-0.888
H11	-0.566	-1.138	0.888
H12	-0.566	-1.138	-0.888
H13	-1.974	1.032	-0.888
H14	-1.974	1.032	0.888
H15	1.974	-1.032	-0.888
H16	1.974	-1.032	0.888
H17	-0.846	3.307	0.888
H18	-0.846	3.307	-0.888
H19	0.846	-3.307	0.888
H20	0.846	-3.307	-0.888
H21	-2.788	4.663	0.000
H22	-3.401	3.238	-0.894
H23	-3.401	3.238	0.894
H24	2.788	-4.663	0.000
H25	3.401	-3.238	-0.894
H26	3.401	-3.238	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		1.5443	1.5437	2.5860	2.5881	3.9713	3.9656	5.1653	1.1139	1.1139	2.1818	2.1818	2.1816	2.1816	2.8157	2.8157	2.8170	2.8170	4.2595	4.2595	4.7881	4.2969	4.2969	6.1078	5.3325	5.3325
C2	1.5443		2.5860	1.5437	3.9713	2.5881	5.1653	3.9656	2.1818	2.1818	1.1139	1.1139	2.8157	2.8157	2.1816	2.1816	4.2595	4.2595	2.8170	2.8170	6.1078	5.3325	5.3325	4.7881	4.2969	4.2969
C3	1.5437	2.5860		3.9694	1.5440	5.1742	2.5793	6.5146	2.1814	2.1814	2.8158	2.8158	1.1141	1.1141	4.2582	4.2582	2.1801	2.1801	5.2925	5.2925	3.5448	2.8558	2.8558	7.3723	6.7401	6.7401
C4	2.5860	1.5437	3.9694		5.1742	1.5440	6.5146	2.5793	2.8158	2.8158	2.1814	2.1814	4.2582	4.2582	1.1141	1.1141	5.2925	5.2925	2.1801	2.1801	7.3723	6.7401	6.7401	3.5448	2.8558	2.8558
C5	2.5881	3.9713	1.5440	5.1742		6.5235	1.5414	7.7534	2.8185	2.8185	4.2594	4.2594	2.1807	2.1807	5.2931	5.2931	1.1133	1.1133	6.7026	6.7026	2.2058	2.2036	2.2036	8.6863	7.8821	7.8821
C6	3.9713	2.5881	5.1742	1.5440	6.5235		7.7534	1.5414	4.2594	4.2594	2.8185	2.8185	5.2931	5.2931	2.1807	2.1807	6.7026	6.7026	1.1133	1.1133	8.6863	7.8821	7.8821	2.2058	2.2036	2.2036
C7	3.9656	5.1653	2.5793	6.5146	1.5414	7.7534		9.0790	4.2566	4.2566	5.2824	5.2824	2.8066	2.8066	6.6957	6.6957	2.1818	2.1818	7.8320	7.8320	1.1093	1.1108	1.1108	9.9510	9.2567	9.2567
C8	5.1653	3.9656	6.5146	2.5793	7.7534	1.5414	9.0790		5.2824	5.2824	4.2566	4.2566	6.6957	6.6957	2.8066	2.8066	7.8320	7.8320	2.1818	2.1818	9.9510	9.2567	9.2567	1.1093	1.1108	1.1108
H9	1.1139	2.1818	2.1814	2.8158	2.8185	4.2594	4.2566	5.2824		1.7763	2.5420	3.1012	3.1011	2.5419	3.1373	2.5860	2.5885	3.1392	4.4542	4.7952	4.9464	4.8299	4.4889	6.2754	5.5104	5.2141
H10	1.1139	2.1818	2.1814	2.8158	2.8185	4.2594	4.2566	5.2824	1.7763		3.1012	2.5420	2.5419	3.1011	2.5860	3.1373	3.1392	2.5885	4.7952	4.4542	4.9464	4.4889	4.8299	6.2754	5.2141	5.5104
H11	2.1818	1.1139	2.8158	2.1814	4.2594	2.8185	5.2824	4.2566	2.5420	3.1012		1.7763	3.1373	2.5860	3.1011	2.5419	4.4542	4.7952	2.5885	3.1392	6.2754	5.5104	5.2141	4.9464	4.8299	4.4889
H12	2.1818	1.1139	2.8158	2.1814	4.2594	2.8185	5.2824	4.2566	3.1012	2.5420	1.7763		2.5860	3.1373	2.5419	3.1011	4.7952	4.4542	3.1392	2.5885	6.2754	5.2141	5.5104	4.9464	4.4889	4.8299
H13	2.1816	2.8157	1.1141	4.2582	2.1807	5.2931	2.8066	6.6957	3.1011	2.5419	3.1373	2.5860		1.7763	4.4537	4.7949	3.0992	2.5399	5.4708	5.1745	3.8265	2.6281	3.1756	7.4761	6.8642	7.0919
H14	2.1816	2.8157	1.1141	4.2582	2.1807	5.2931	2.8066	6.6957	2.5419	3.1011	2.5860	3.1373	1.7763		4.7949	4.4537	2.5399	3.0992	5.1745	5.4708	3.8265	3.1756	2.6281	7.4761	7.0919	6.8642
H15	2.8157	2.1816	4.2582	1.1141	5.2931	2.1807	6.6957	2.8066	3.1373	2.5860	3.1011	2.5419	4.4537	4.7949		1.7763	5.4708	5.1745	3.0992	2.5399	7.4761	6.8642	7.0919	3.8265	2.6281	3.1756
H16	2.8157	2.1816	4.2582	1.1141	5.2931	2.1807	6.6957	2.8066	2.5860	3.1373	2.5419	3.1011	4.7949	4.4537	1.7763		5.1745	5.4708	2.5399	3.0992	7.4761	7.0919	6.8642	3.8265	3.1756	2.6281
H17	2.8170	4.2595	2.1801	5.2925	1.1133	6.7026	2.1818	7.8320	2.5885	3.1392	4.4542	4.7952	3.0992	2.5399	5.4708	5.1745		1.7757	6.8278	7.0549	2.5295	3.1162	2.5562	8.8049	8.0036	7.8027
H18	2.8170	4.2595	2.1801	5.2925	1.1133	6.7026	2.1818	7.8320	3.1392	2.5885	4.7952	4.4542	2.5399	3.0992	5.1745	5.4708	1.7757		7.0549	6.8278	2.5295	2.5562	3.1162	8.8049	7.8027	8.0036
H19	4.2595	2.8170	5.2925	2.1801	6.7026	1.1133	7.8320	2.1818	4.4542	4.7952	2.5885	3.1392	5.4708	5.1745	3.0992	2.5399	6.8278	7.0549		1.7757	8.8049	8.0036	7.8027	2.5295	3.1162	2.5562
H20	4.2595	2.8170	5.2925	2.1801	6.7026	1.1133	7.8320	2.1818	4.7952	4.4542	3.1392	2.5885	5.1745	5.4708	2.5399	3.0992	7.0549	6.8278	1.7757		8.8049	7.8027	8.0036	2.5295	2.5562	3.1162
H21	4.7881	6.1078	3.5448	7.3723	2.2058	8.6863	1.1093	9.9510	4.9464	4.9464	6.2754	6.2754	3.8265	3.8265	7.4761	7.4761	2.5295	2.5295	8.8049	8.8049		1.7909	1.7909	10.8663	10.0766	10.0766
H22	4.2969	5.3325	2.8558	6.7401	2.2036	7.8821	1.1108	9.2567	4.8299	4.4889	5.5104	5.2141	2.6281	3.1756	6.8642	7.0919	3.1162	2.5562	8.0036	7.8027	1.7909		1.7889	10.0766	9.3922	9.5610
H23	4.2969	5.3325	2.8558	6.7401	2.2036	7.8821	1.1108	9.2567	4.4889	4.8299	5.2141	5.5104	3.1756	2.6281	7.0919	6.8642	2.5562	3.1162	7.8027	8.0036	1.7909	1.7889		10.0766	9.5610	9.3922
H24	6.1078	4.7881	7.3723	3.5448	8.6863	2.2058	9.9510	1.1093	6.2754	6.2754	4.9464	4.9464	7.4761	7.4761	3.8265	3.8265	8.8049	8.8049	2.5295	2.5295	10.8663	10.0766	10.0766		1.7909	1.7909
H25	5.3325	4.2969	6.7401	2.8558	7.8821	2.2036	9.2567	1.1108	5.5104	5.2141	4.8299	4.4889	6.8642	7.0919	2.6281	3.1756	8.0036	7.8027	3.1162	2.5562	10.0766	9.3922	9.5610	1.7909		1.7889
H26	5.3325	4.2969	6.7401	2.8558	7.8821	2.2036	9.2567	1.1108	5.2141	5.5104	4.4889	4.8299	7.0919	6.8642	3.1756	2.6281	7.8027	8.0036	2.5562	3.1162	10.0766	9.5610	9.3922	1.7909	1.7889

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.741		C1	C2	H11	109.259
C1	C2	H12	109.259		C1	C3	C5	113.900
C1	C3	H13	109.266		C1	C3	H14	109.266
C2	C1	C3	113.741		C2	C1	H9	109.259
C2	C1	H10	109.259		C2	C4	C6	113.900
C2	C4	H15	109.266		C2	C4	H16	109.266
C3	C1	H9	109.260		C3	C1	H10	109.260
C3	C5	C7	113.430		C3	C5	H17	109.183
C3	C5	H18	109.183		C4	C2	H11	109.260
C4	C2	H12	109.260		C4	C6	C8	113.430
C4	C6	H19	109.183		C4	C6	H20	109.183
C5	C3	H13	109.182		C5	C3	H14	109.182
C5	C7	H21	111.597		C5	C7	H22	111.338
C5	C7	H23	111.338		C6	C4	H15	109.182
C6	C4	H16	109.182		C6	C8	H24	111.597
C6	C8	H25	111.338		C6	C8	H26	111.338
C7	C5	H17	109.484		C7	C5	H18	109.484
C8	C6	H19	109.484		C8	C6	H20	109.484
H9	C1	H10	105.754		H11	C2	H12	105.754
H13	C3	H14	105.724		H15	C4	H16	105.724
H17	C5	H18	105.792		H19	C6	H20	105.792
H21	C7	H22	107.542		H21	C7	H23	107.542
H22	C7	H23	107.263		H24	C8	H25	107.542
H24	C8	H26	107.542		H25	C8	H26	107.263

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.025
2	C	0.025
3	C	0.023
4	C	0.023
5	C	-0.001
6	C	-0.001
7	C	0.027
8	C	0.027
9	H	-0.014
10	H	-0.014
11	H	-0.014
12	H	-0.014
13	H	-0.014
14	H	-0.014
15	H	-0.014
16	H	-0.014
17	H	-0.011
18	H	-0.011
19	H	-0.011
20	H	-0.011
21	H	-0.003
22	H	0.004
23	H	0.004
24	H	-0.003
25	H	0.004
26	H	0.004

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 -56.931 0.488 0.000 y 0.488 -56.282 0.000 z 0.000 0.000 -54.956

Traceless   x y z x -1.312 0.488 0.000 y 0.488 -0.339 0.000 z 0.000 0.000 1.650

Polar 3z2-r2 3.301 x2-y2 -0.649 xy 0.488 xz 0.000 yz 0.000

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

	x	y	z
x	14.753	-2.575	0.000
y	-2.575	16.433	0.000
z	0.000	0.000	12.267

<r²> (average value of r²) Ų

<r2>	697.218
(<r2>)1/2	26.405