All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-311.708880
Energy at 298.15K	-311.728802
Nuclear repulsion energy	373.940295

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/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	3251	2935	0.00
2	Ag	3197	2886	0.00
3	Ag	3193	2882	0.00
4	Ag	3186	2876	0.00
5	Ag	3183	2873	0.00
6	Ag	1676	1513	0.00
7	Ag	1664	1502	0.00
8	Ag	1655	1494	0.00
9	Ag	1651	1490	0.00
10	Ag	1574	1421	0.00
11	Ag	1520	1372	0.00
12	Ag	1513	1366	0.00
13	Ag	1452	1310	0.00
14	Ag	1248	1126	0.00
15	Ag	1103	995	0.00
16	Ag	1084	978	0.00
17	Ag	1058	955	0.00
18	Ag	946	853	0.00
19	Ag	513	463	0.00
20	Ag	288	260	0.00
21	Ag	212	191	0.00
22	Au	3260	2943	237.46
23	Au	3245	2929	7.86
24	Au	3222	2908	0.02
25	Au	3203	2891	0.04
26	Au	1673	1510	15.60
27	Au	1480	1336	0.46
28	Au	1457	1316	0.32
29	Au	1363	1231	0.10
30	Au	1160	1047	0.45
31	Au	977	882	1.31
32	Au	826	746	2.00
33	Au	789	713	8.15
34	Au	258	233	0.00
35	Au	171	154	0.00
36	Au	74	67	0.00
37	Au	50	46	0.00
38	Bg	3258	2940	0.00
39	Bg	3233	2918	0.00
40	Bg	3211	2898	0.00
41	Bg	3201	2889	0.00
42	Bg	1673	1510	0.00
43	Bg	1481	1337	0.00
44	Bg	1465	1322	0.00
45	Bg	1416	1278	0.00
46	Bg	1322	1193	0.00
47	Bg	1073	968	0.00
48	Bg	889	802	0.00
49	Bg	797	719	0.00
50	Bg	261	236	0.00
51	Bg	146	132	0.00
52	Bg	118	106	0.00
53	Bu	3251	2935	95.54
54	Bu	3200	2888	148.75
55	Bu	3193	2882	45.44
56	Bu	3189	2879	19.18
57	Bu	3182	2872	1.46
58	Bu	1678	1514	16.53
59	Bu	1670	1508	2.84
60	Bu	1658	1496	0.49
61	Bu	1650	1489	0.00
62	Bu	1574	1421	9.13
63	Bu	1523	1374	1.77
64	Bu	1494	1348	0.82
65	Bu	1397	1261	0.72
66	Bu	1201	1084	16.18
67	Bu	1098	991	0.08
68	Bu	1032	932	0.34
69	Bu	942	850	3.25
70	Bu	502	453	0.19
71	Bu	368	332	0.09
72	Bu	85	76	0.01

Unscaled Zero Point Vibrational Energy (zpe) 57901.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 52261.7 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 HF/3-21G*

A	B	C
0.35553	0.01625	0.01590

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.770	0.000
C2	-0.001	-0.770	0.000
C3	-1.421	1.362	0.000
C4	1.421	-1.362	0.000
C5	-1.421	2.903	0.000
C6	1.421	-2.903	0.000
C7	-2.849	3.482	0.000
C8	2.849	-3.482	0.000
H9	0.537	1.128	0.875
H10	0.537	1.128	-0.875
H11	-0.537	-1.128	0.875
H12	-0.537	-1.128	-0.875
H13	-1.958	1.005	-0.875
H14	-1.958	1.005	0.875
H15	1.958	-1.005	-0.875
H16	1.958	-1.005	0.875
H17	-0.885	3.260	0.874
H18	-0.885	3.260	-0.874
H19	0.885	-3.260	0.874
H20	0.885	-3.260	-0.874
H21	-2.831	4.566	0.000
H22	-3.394	3.152	-0.878
H23	-3.394	3.152	0.878
H24	2.831	-4.566	0.000
H25	3.394	-3.152	-0.878
H26	3.394	-3.152	0.878

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		1.5408	1.5404	2.5624	2.5632	3.9383	3.9338	5.1180	1.0866	1.0866	2.1581	2.1581	2.1583	2.1583	2.7838	2.7838	2.7836	2.7836	4.2180	4.2180	4.7359	4.2393	4.2393	6.0406	5.2605	5.2605
C2	1.5408		2.5624	1.5404	3.9383	2.5632	5.1180	3.9338	2.1581	2.1581	1.0866	1.0866	2.7838	2.7838	2.1583	2.1583	4.2180	4.2180	2.7836	2.7836	6.0406	5.2605	5.2605	4.7359	4.2393	4.2393
C3	1.5404	2.5624		3.9374	1.5406	5.1255	2.5556	6.4577	2.1579	2.1579	2.7832	2.7832	1.0866	1.0866	4.2180	4.2180	2.1571	2.1571	5.2394	5.2394	3.5003	2.8050	2.8050	7.2959	6.6589	6.6589
C4	2.5624	1.5404	3.9374		5.1255	1.5406	6.4577	2.5556	2.7832	2.7832	2.1579	2.1579	4.2180	4.2180	1.0866	1.0866	5.2394	5.2394	2.1571	2.1571	7.2959	6.6589	6.6589	3.5003	2.8050	2.8050
C5	2.5632	3.9383	1.5406	5.1255		6.4642	1.5409	7.6811	2.7845	2.7845	4.2179	4.2179	2.1572	2.1572	5.2403	5.2403	1.0858	1.0858	6.6383	6.6383	2.1805	2.1740	2.1740	8.5947	7.7861	7.7861
C6	3.9383	2.5632	5.1255	1.5406	6.4642		7.6811	1.5409	4.2179	4.2179	2.7845	2.7845	5.2403	5.2403	2.1572	2.1572	6.6383	6.6383	1.0858	1.0858	8.5947	7.7861	7.7861	2.1805	2.1740	2.1740
C7	3.9338	5.1180	2.5556	6.4577	1.5409	7.6811		8.9979	4.2163	4.2163	5.2302	5.2302	2.7732	2.7732	6.6341	6.6341	2.1611	2.1611	7.7565	7.7565	1.0845	1.0849	1.0849	9.8507	9.1521	9.1521
C8	5.1180	3.9338	6.4577	2.5556	7.6811	1.5409	8.9979		5.2302	5.2302	4.2163	4.2163	6.6341	6.6341	2.7732	2.7732	7.7565	7.7565	2.1611	2.1611	9.8507	9.1521	9.1521	1.0845	1.0849	1.0849
H9	1.0866	2.1581	2.1579	2.7832	2.7845	4.2179	4.2163	5.2302		1.7497	2.4981	3.0499	3.0502	2.4985	3.1032	2.5629	2.5636	3.1034	4.4014	4.7362	4.8926	4.7571	4.4222	6.2004	5.4362	5.1456
H10	1.0866	2.1581	2.1579	2.7832	2.7845	4.2179	4.2163	5.2302	1.7497		3.0499	2.4981	2.4985	3.0502	2.5629	3.1032	3.1034	2.5636	4.7362	4.4014	4.8926	4.4222	4.7571	6.2004	5.1456	5.4362
H11	2.1581	1.0866	2.7832	2.1579	4.2179	2.7845	5.2302	4.2163	2.4981	3.0499		1.7497	3.1032	2.5629	3.0502	2.4985	4.4014	4.7362	2.5636	3.1034	6.2004	5.4362	5.1456	4.8926	4.7571	4.4222
H12	2.1581	1.0866	2.7832	2.1579	4.2179	2.7845	5.2302	4.2163	3.0499	2.4981	1.7497		2.5629	3.1032	2.4985	3.0502	4.7362	4.4014	3.1034	2.5636	6.2004	5.1456	5.4362	4.8926	4.4222	4.7571
H13	2.1583	2.7838	1.0866	4.2180	2.1572	5.2403	2.7732	6.6341	3.0502	2.4985	3.1032	2.5629		1.7495	4.4024	4.7373	3.0484	2.4969	5.4166	5.1265	3.7689	2.5827	3.1216	7.3991	6.7774	7.0005
H14	2.1583	2.7838	1.0866	4.2180	2.1572	5.2403	2.7732	6.6341	2.4985	3.0502	2.5629	3.1032	1.7495		4.7373	4.4024	2.4969	3.0484	5.1265	5.4166	3.7689	3.1216	2.5827	7.3991	7.0005	6.7774
H15	2.7838	2.1583	4.2180	1.0866	5.2403	2.1572	6.6341	2.7732	3.1032	2.5629	3.0502	2.4985	4.4024	4.7373		1.7495	5.4166	5.1265	3.0484	2.4969	7.3991	6.7774	7.0005	3.7689	2.5827	3.1216
H16	2.7838	2.1583	4.2180	1.0866	5.2403	2.1572	6.6341	2.7732	2.5629	3.1032	2.4985	3.0502	4.7373	4.4024	1.7495		5.1265	5.4166	2.4969	3.0484	7.3991	7.0005	6.7774	3.7689	3.1216	2.5827
H17	2.7836	4.2180	2.1571	5.2394	1.0858	6.6383	2.1611	7.7565	2.5636	3.1034	4.4014	4.7362	3.0484	2.4969	5.4166	5.1265		1.7482	6.7564	6.9789	2.5014	3.0623	2.5112	8.7078	7.9059	7.7092
H18	2.7836	4.2180	2.1571	5.2394	1.0858	6.6383	2.1611	7.7565	3.1034	2.5636	4.7362	4.4014	2.4969	3.0484	5.1265	5.4166	1.7482		6.9789	6.7564	2.5014	2.5112	3.0623	8.7078	7.7092	7.9059
H19	4.2180	2.7836	5.2394	2.1571	6.6383	1.0858	7.7565	2.1611	4.4014	4.7362	2.5636	3.1034	5.4166	5.1265	3.0484	2.4969	6.7564	6.9789		1.7482	8.7078	7.9059	7.7092	2.5014	3.0623	2.5112
H20	4.2180	2.7836	5.2394	2.1571	6.6383	1.0858	7.7565	2.1611	4.7362	4.4014	3.1034	2.5636	5.1265	5.4166	2.4969	3.0484	6.9789	6.7564	1.7482		8.7078	7.7092	7.9059	2.5014	2.5112	3.0623
H21	4.7359	6.0406	3.5003	7.2959	2.1805	8.5947	1.0845	9.8507	4.8926	4.8926	6.2004	6.2004	3.7689	3.7689	7.3991	7.3991	2.5014	2.5014	8.7078	8.7078		1.7570	1.7570	10.7453	9.9549	9.9549
H22	4.2393	5.2605	2.8050	6.6589	2.1740	7.7861	1.0849	9.1521	4.7571	4.4222	5.4362	5.1456	2.5827	3.1216	6.7774	7.0005	3.0623	2.5112	7.9059	7.7092	1.7570		1.7570	9.9549	9.2643	9.4294
H23	4.2393	5.2605	2.8050	6.6589	2.1740	7.7861	1.0849	9.1521	4.4222	4.7571	5.1456	5.4362	3.1216	2.5827	7.0005	6.7774	2.5112	3.0623	7.7092	7.9059	1.7570	1.7570		9.9549	9.4294	9.2643
H24	6.0406	4.7359	7.2959	3.5003	8.5947	2.1805	9.8507	1.0845	6.2004	6.2004	4.8926	4.8926	7.3991	7.3991	3.7689	3.7689	8.7078	8.7078	2.5014	2.5014	10.7453	9.9549	9.9549		1.7570	1.7570
H25	5.2605	4.2393	6.6589	2.8050	7.7861	2.1740	9.1521	1.0849	5.4362	5.1456	4.7571	4.4222	6.7774	7.0005	2.5827	3.1216	7.9059	7.7092	3.0623	2.5112	9.9549	9.2643	9.4294	1.7570		1.7570
H26	5.2605	4.2393	6.6589	2.8050	7.7861	2.1740	9.1521	1.0849	5.1456	5.4362	4.4222	4.7571	7.0005	6.7774	3.1216	2.5827	7.7092	7.9059	2.5112	3.0623	9.9549	9.4294	9.2643	1.7570	1.7570

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.528		C1	C2	H11	109.224
C1	C2	H12	109.224		C1	C3	C5	112.597
C1	C3	H13	109.269		C1	C3	H14	109.269
C2	C1	C3	112.528		C2	C1	H9	109.224
C2	C1	H10	109.224		C2	C4	C6	112.597
C2	C4	H15	109.269		C2	C4	H16	109.269
C3	C1	H9	109.238		C3	C1	H10	109.238
C3	C5	C7	112.063		C3	C5	H17	109.211
C3	C5	H18	109.211		C4	C2	H11	109.238
C4	C2	H12	109.238		C4	C6	C8	112.063
C4	C6	H19	109.211		C4	C6	H20	109.211
C5	C3	H13	109.170		C5	C3	H14	109.170
C5	C7	H21	111.119		C5	C7	H22	110.568
C5	C7	H23	110.568		C6	C4	H15	109.170
C6	C4	H16	109.170		C6	C8	H24	111.119
C6	C8	H25	110.568		C6	C8	H26	110.568
C7	C5	H17	109.502		C7	C5	H18	109.502
C8	C6	H19	109.502		C8	C6	H20	109.502
H9	C1	H10	107.248		H11	C2	H12	107.248
H13	C3	H14	107.222		H15	C4	H16	107.222
H17	C5	H18	107.229		H19	C6	H20	107.229
H21	C7	H22	108.173		H21	C7	H23	108.173
H22	C7	H23	108.136		H24	C8	H25	108.173
H24	C8	H26	108.173		H25	C8	H26	108.136

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.402
2	C	-0.402
3	C	-0.397
4	C	-0.397
5	C	-0.423
6	C	-0.423
7	C	-0.583
8	C	-0.583
9	H	0.201
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.201
14	H	0.201
15	H	0.201
16	H	0.201
17	H	0.204
18	H	0.204
19	H	0.204
20	H	0.204
21	H	0.199
22	H	0.197
23	H	0.197
24	H	0.199
25	H	0.197
26	H	0.197

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 -56.935 0.499 0.000 y 0.499 -56.533 0.000 z 0.000 0.000 -55.020

Traceless   x y z x -1.158 0.499 0.000 y 0.499 -0.556 0.000 z 0.000 0.000 1.714

Polar 3z2-r2 3.427 x2-y2 -0.401 xy 0.499 xz 0.000 yz 0.000

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

	x	y	z
x	12.022	-1.837	0.000
y	-1.837	13.221	0.000
z	0.000	0.000	10.564

<r²> (average value of r²) Ų

<r2>	684.049
(<r2>)1/2	26.154