All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-313.774505
Energy at 298.15K	-313.793757
Nuclear repulsion energy	369.208894

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/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	3028	3011	0.00
2	Ag	2967	2951	0.00
3	Ag	2959	2943	0.00
4	Ag	2947	2930	0.00
5	Ag	2945	2928	0.00
6	Ag	1539	1530	0.00
7	Ag	1525	1516	0.00
8	Ag	1512	1503	0.00
9	Ag	1508	1499	0.00
10	Ag	1420	1412	0.00
11	Ag	1366	1358	0.00
12	Ag	1355	1348	0.00
13	Ag	1309	1302	0.00
14	Ag	1128	1122	0.00
15	Ag	1016	1010	0.00
16	Ag	998	993	0.00
17	Ag	966	961	0.00
18	Ag	873	868	0.00
19	Ag	462	459	0.00
20	Ag	264	262	0.00
21	Ag	192	191	0.00
22	Au	3030	3013	174.11
23	Au	3011	2994	63.11
24	Au	2985	2969	1.28
25	Au	2964	2948	0.01
26	Au	1531	1523	13.61
27	Au	1344	1336	0.46
28	Au	1324	1317	0.17
29	Au	1240	1233	0.14
30	Au	1062	1056	0.59
31	Au	889	884	1.50
32	Au	759	755	2.03
33	Au	731	727	9.03
34	Au	240	239	0.00
35	Au	160	159	0.00
36	Au	76	75	0.00
37	Au	43	43	0.00
38	Bg	3029	3013	0.00
39	Bg	2998	2982	0.00
40	Bg	2973	2957	0.00
41	Bg	2961	2945	0.00
42	Bg	1531	1523	0.00
43	Bg	1344	1336	0.00
44	Bg	1335	1328	0.00
45	Bg	1288	1281	0.00
46	Bg	1200	1193	0.00
47	Bg	978	972	0.00
48	Bg	810	806	0.00
49	Bg	736	732	0.00
50	Bg	243	242	0.00
51	Bg	139	138	0.00
52	Bg	105	105	0.00
53	Bu	3028	3011	85.82
54	Bu	2967	2951	108.98
55	Bu	2963	2946	106.54
56	Bu	2953	2937	0.59
57	Bu	2943	2927	0.81
58	Bu	1540	1532	10.31
59	Bu	1532	1524	1.19
60	Bu	1517	1509	0.59
61	Bu	1507	1499	0.05
62	Bu	1420	1412	4.28
63	Bu	1365	1358	2.01
64	Bu	1346	1338	2.10
65	Bu	1262	1255	0.36
66	Bu	1088	1082	14.67
67	Bu	1013	1007	0.09
68	Bu	955	950	0.33
69	Bu	863	858	3.26
70	Bu	456	454	0.18
71	Bu	332	330	0.11
72	Bu	82	82	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53232.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 52939.7 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/3-21G

A	B	C
0.34685	0.01586	0.01552

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.779	0.000
C2	-0.002	-0.779	0.000
C3	-1.432	1.385	0.000
C4	1.432	-1.385	0.000
C5	-1.432	2.942	0.000
C6	1.432	-2.942	0.000
C7	-2.870	3.534	0.000
C8	2.870	-3.534	0.000
H9	0.550	1.140	0.891
H10	0.550	1.140	-0.891
H11	-0.550	-1.140	0.891
H12	-0.550	-1.140	-0.891
H13	-1.980	1.023	-0.890
H14	-1.980	1.023	0.890
H15	1.980	-1.023	-0.890
H16	1.980	-1.023	0.890
H17	-0.883	3.303	0.890
H18	-0.883	3.303	-0.890
H19	0.883	-3.303	0.890
H20	0.883	-3.303	-0.890
H21	-2.845	4.637	0.000
H22	-3.426	3.201	-0.893
H23	-3.426	3.201	0.893
H24	2.845	-4.637	0.000
H25	3.426	-3.201	-0.893
H26	3.426	-3.201	0.893

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		1.5573	1.5569	2.5931	2.5954	3.9857	3.9805	5.1795	1.1064	1.1064	2.1864	2.1864	2.1866	2.1866	2.8194	2.8194	2.8189	2.8189	4.2691	4.2691	4.7955	4.2920	4.2920	6.1167	5.3255	5.3255
C2	1.5573		2.5931	1.5569	3.9857	2.5954	5.1795	3.9805	2.1864	2.1864	1.1064	1.1064	2.8194	2.8194	2.1866	2.1866	4.2691	4.2691	2.8189	2.8189	6.1167	5.3255	5.3255	4.7955	4.2920	4.2920
C3	1.5569	2.5931		3.9839	1.5570	5.1885	2.5863	6.5349	2.1866	2.1866	2.8189	2.8189	1.1065	1.1065	4.2695	4.2695	2.1841	2.1841	5.3032	5.3032	3.5462	2.8417	2.8417	7.3863	6.7402	6.7402
C4	2.5931	1.5569	3.9839		5.1885	1.5570	6.5349	2.5863	2.8189	2.8189	2.1866	2.1866	4.2695	4.2695	1.1065	1.1065	5.3032	5.3032	2.1841	2.1841	7.3863	6.7402	6.7402	3.5462	2.8417	2.8417
C5	2.5954	3.9857	1.5570	5.1885		6.5436	1.5557	7.7748	2.8226	2.8226	4.2701	4.2701	2.1855	2.1855	5.3057	5.3057	1.1057	1.1057	6.7190	6.7190	2.2072	2.2007	2.2007	8.7026	7.8826	7.8826
C6	3.9857	2.5954	5.1885	1.5570	6.5436		7.7748	1.5557	4.2701	4.2701	2.8226	2.8226	5.3057	5.3057	2.1855	2.1855	6.7190	6.7190	1.1057	1.1057	8.7026	7.8826	7.8826	2.2072	2.2007	2.2007
C7	3.9805	5.1795	2.5863	6.5349	1.5557	7.7748		9.1059	4.2689	4.2689	5.2940	5.2940	2.8096	2.8096	6.7143	6.7143	2.1893	2.1893	7.8501	7.8501	1.1031	1.1037	1.1037	9.9719	9.2634	9.2634
C8	5.1795	3.9805	6.5349	2.5863	7.7748	1.5557	9.1059		5.2940	5.2940	4.2689	4.2689	6.7143	6.7143	2.8096	2.8096	7.8501	7.8501	2.1893	2.1893	9.9719	9.2634	9.2634	1.1031	1.1037	1.1037
H9	1.1064	2.1864	2.1866	2.8189	2.8226	4.2701	4.2689	5.2940		1.7813	2.5319	3.0957	3.0963	2.5327	3.1456	2.5927	2.5944	3.1466	4.4553	4.7979	4.9549	4.8210	4.4787	6.2800	5.5048	5.2077
H10	1.1064	2.1864	2.1866	2.8189	2.8226	4.2701	4.2689	5.2940	1.7813		3.0957	2.5319	2.5327	3.0963	2.5927	3.1456	3.1466	2.5944	4.7979	4.4553	4.9549	4.4787	4.8210	6.2800	5.2077	5.5048
H11	2.1864	1.1064	2.8189	2.1866	4.2701	2.8226	5.2940	4.2689	2.5319	3.0957		1.7813	3.1456	2.5927	3.0963	2.5327	4.4553	4.7979	2.5944	3.1466	6.2800	5.5048	5.2077	4.9549	4.8210	4.4787
H12	2.1864	1.1064	2.8189	2.1866	4.2701	2.8226	5.2940	4.2689	3.0957	2.5319	1.7813		2.5927	3.1456	2.5327	3.0963	4.7979	4.4553	3.1466	2.5944	6.2800	5.2077	5.5048	4.9549	4.4787	4.8210
H13	2.1866	2.8194	1.1065	4.2695	2.1855	5.3057	2.8096	6.7143	3.0963	2.5327	3.1456	2.5927		1.7809	4.4568	4.7995	3.0935	2.5299	5.4841	5.1872	3.8218	2.6149	3.1655	7.4906	6.8605	7.0887
H14	2.1866	2.8194	1.1065	4.2695	2.1855	5.3057	2.8096	6.7143	2.5327	3.0963	2.5927	3.1456	1.7809		4.7995	4.4568	2.5299	3.0935	5.1872	5.4841	3.8218	3.1655	2.6149	7.4906	7.0887	6.8605
H15	2.8194	2.1866	4.2695	1.1065	5.3057	2.1855	6.7143	2.8096	3.1456	2.5927	3.0963	2.5327	4.4568	4.7995		1.7809	5.4841	5.1872	3.0935	2.5299	7.4906	6.8605	7.0887	3.8218	2.6149	3.1655
H16	2.8194	2.1866	4.2695	1.1065	5.3057	2.1855	6.7143	2.8096	2.5927	3.1456	2.5327	3.0963	4.7995	4.4568	1.7809		5.1872	5.4841	2.5299	3.0935	7.4906	7.0887	6.8605	3.8218	3.1655	2.6149
H17	2.8189	4.2691	2.1841	5.3032	1.1057	6.7190	2.1893	7.8501	2.5944	3.1466	4.4553	4.7979	3.0935	2.5299	5.4841	5.1872		1.7795	6.8375	7.0652	2.5341	3.1074	2.5448	8.8167	8.0033	7.8021
H18	2.8189	4.2691	2.1841	5.3032	1.1057	6.7190	2.1893	7.8501	3.1466	2.5944	4.7979	4.4553	2.5299	3.0935	5.1872	5.4841	1.7795		7.0652	6.8375	2.5341	2.5448	3.1074	8.8167	7.8021	8.0033
H19	4.2691	2.8189	5.3032	2.1841	6.7190	1.1057	7.8501	2.1893	4.4553	4.7979	2.5944	3.1466	5.4841	5.1872	3.0935	2.5299	6.8375	7.0652		1.7795	8.8167	8.0033	7.8021	2.5341	3.1074	2.5448
H20	4.2691	2.8189	5.3032	2.1841	6.7190	1.1057	7.8501	2.1893	4.7979	4.4553	3.1466	2.5944	5.1872	5.4841	2.5299	3.0935	7.0652	6.8375	1.7795		8.8167	7.8021	8.0033	2.5341	2.5448	3.1074
H21	4.7955	6.1167	3.5462	7.3863	2.2072	8.7026	1.1031	9.9719	4.9549	4.9549	6.2800	6.2800	3.8218	3.8218	7.4906	7.4906	2.5341	2.5341	8.8167	8.8167		1.7881	1.7881	10.8809	10.0782	10.0782
H22	4.2920	5.3255	2.8417	6.7402	2.2007	7.8826	1.1037	9.2634	4.8210	4.4787	5.5048	5.2077	2.6149	3.1655	6.8605	7.0887	3.1074	2.5448	8.0033	7.8021	1.7881		1.7869	10.0782	9.3780	9.5467
H23	4.2920	5.3255	2.8417	6.7402	2.2007	7.8826	1.1037	9.2634	4.4787	4.8210	5.2077	5.5048	3.1655	2.6149	7.0887	6.8605	2.5448	3.1074	7.8021	8.0033	1.7881	1.7869		10.0782	9.5467	9.3780
H24	6.1167	4.7955	7.3863	3.5462	8.7026	2.2072	9.9719	1.1031	6.2800	6.2800	4.9549	4.9549	7.4906	7.4906	3.8218	3.8218	8.8167	8.8167	2.5341	2.5341	10.8809	10.0782	10.0782		1.7881	1.7881
H25	5.3255	4.2920	6.7402	2.8417	7.8826	2.2007	9.2634	1.1037	5.5048	5.2077	4.8210	4.4787	6.8605	7.0887	2.6149	3.1655	8.0033	7.8021	3.1074	2.5448	10.0782	9.3780	9.5467	1.7881		1.7869
H26	5.3255	4.2920	6.7402	2.8417	7.8826	2.2007	9.2634	1.1037	5.2077	5.5048	4.4787	4.8210	7.0887	6.8605	3.1655	2.6149	7.8021	8.0033	2.5448	3.1074	10.0782	9.5467	9.3780	1.7881	1.7869

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.749		C1	C2	H11	109.158
C1	C2	H12	109.158		C1	C3	C5	112.912
C1	C3	H13	109.195		C1	C3	H14	109.195
C2	C1	C3	112.749		C2	C1	H9	109.158
C2	C1	H10	109.158		C2	C4	C6	112.912
C2	C4	H15	109.195		C2	C4	H16	109.195
C3	C1	H9	109.201		C3	C1	H10	109.201
C3	C5	C7	112.382		C3	C5	H17	109.044
C3	C5	H18	109.044		C4	C2	H11	109.201
C4	C2	H12	109.201		C4	C6	C8	112.382
C4	C6	H19	109.044		C4	C6	H20	109.044
C5	C3	H13	109.103		C5	C3	H14	109.103
C5	C7	H21	111.090		C5	C7	H22	110.537
C5	C7	H23	110.537		C6	C4	H15	109.103
C6	C4	H16	109.103		C6	C8	H24	111.090
C6	C8	H25	110.537		C6	C8	H26	110.537
C7	C5	H17	109.535		C7	C5	H18	109.535
C8	C6	H19	109.535		C8	C6	H20	109.535
H9	C1	H10	107.222		H11	C2	H12	107.222
H13	C3	H14	107.170		H15	C4	H16	107.170
H17	C5	H18	107.161		H19	C6	H20	107.161
H21	C7	H22	108.241		H21	C7	H23	108.241
H22	C7	H23	108.094		H24	C8	H25	108.241
H24	C8	H26	108.241		H25	C8	H26	108.094

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.334
2	C	-0.334
3	C	-0.328
4	C	-0.328
5	C	-0.345
6	C	-0.345
7	C	-0.517
8	C	-0.517
9	H	0.167
10	H	0.167
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.167
15	H	0.167
16	H	0.167
17	H	0.170
18	H	0.170
19	H	0.170
20	H	0.170
21	H	0.172
22	H	0.173
23	H	0.173
24	H	0.172
25	H	0.173
26	H	0.173

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 -55.771 0.280 0.000 y 0.280 -55.380 0.000 z 0.000 0.000 -54.304

Traceless   x y z x -0.929 0.280 0.000 y 0.280 -0.342 0.000 z 0.000 0.000 1.272

Polar 3z2-r2 2.543 x2-y2 -0.391 xy 0.280 xz 0.000 yz 0.000

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

	x	y	z
x	12.823	-2.293	0.000
y	-2.293	14.354	0.000
z	0.000	0.000	10.932

<r²> (average value of r²) Ų

<r2>	699.418
(<r2>)1/2	26.447