All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-313.792359
Energy at 298.15K	-313.811828
Nuclear repulsion energy	374.131748

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 B1B95/3-21G

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	3138	3003	0.00
2	Ag	3061	2928	0.00
3	Ag	3059	2926	0.00
4	Ag	3046	2914	0.00
5	Ag	3042	2910	0.00
6	Ag	1565	1497	0.00
7	Ag	1550	1483	0.00
8	Ag	1540	1473	0.00
9	Ag	1535	1468	0.00
10	Ag	1452	1389	0.00
11	Ag	1400	1340	0.00
12	Ag	1395	1335	0.00
13	Ag	1336	1278	0.00
14	Ag	1169	1118	0.00
15	Ag	1081	1034	0.00
16	Ag	1058	1012	0.00
17	Ag	1009	966	0.00
18	Ag	917	877	0.00
19	Ag	471	450	0.00
20	Ag	276	264	0.00
21	Ag	194	185	0.00
22	Au	3136	3001	130.72
23	Au	3117	2982	60.65
24	Au	3095	2961	0.34
25	Au	3073	2940	0.11
26	Au	1560	1492	20.02
27	Au	1372	1313	0.63
28	Au	1353	1295	0.22
29	Au	1266	1211	0.21
30	Au	1083	1036	0.83
31	Au	907	867	2.00
32	Au	772	739	2.72
33	Au	745	712	11.45
34	Au	244	233	0.00
35	Au	163	156	0.00
36	Au	75	71	0.00
37	Au	46	44	0.00
38	Bg	3136	3000	0.00
39	Bg	3107	2972	0.00
40	Bg	3083	2950	0.00
41	Bg	3068	2935	0.00
42	Bg	1560	1492	0.00
43	Bg	1373	1314	0.00
44	Bg	1362	1303	0.00
45	Bg	1316	1259	0.00
46	Bg	1226	1173	0.00
47	Bg	998	955	0.00
48	Bg	826	790	0.00
49	Bg	750	717	0.00
50	Bg	247	236	0.00
51	Bg	140	134	0.00
52	Bg	109	104	0.00
53	Bu	3138	3002	66.04
54	Bu	3062	2929	151.08
55	Bu	3059	2927	28.79
56	Bu	3053	2921	8.50
57	Bu	3042	2910	0.90
58	Bu	1565	1498	18.97
59	Bu	1557	1489	4.99
60	Bu	1543	1476	0.70
61	Bu	1534	1467	0.00
62	Bu	1452	1389	13.09
63	Bu	1403	1343	2.57
64	Bu	1375	1316	0.60
65	Bu	1287	1231	1.83
66	Bu	1122	1073	21.26
67	Bu	1074	1027	0.56
68	Bu	1014	970	0.35
69	Bu	900	861	5.45
70	Bu	472	451	0.14
71	Bu	336	321	0.11
72	Bu	84	80	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54833.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 52458.8 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 B1B95/3-21G

A	B	C
0.35227	0.01636	0.01601

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.768	0.000
C2	-0.002	-0.768	0.000
C3	-1.416	1.358	0.000
C4	1.416	-1.358	0.000
C5	-1.416	2.894	0.000
C6	1.416	-2.894	0.000
C7	-2.841	3.465	0.000
C8	2.841	-3.465	0.000
H9	0.545	1.128	0.884
H10	0.545	1.128	-0.884
H11	-0.545	-1.128	0.884
H12	-0.545	-1.128	-0.884
H13	-1.959	0.997	-0.883
H14	-1.959	0.997	0.883
H15	1.959	-0.997	-0.883
H16	1.959	-0.997	0.883
H17	-0.872	3.252	0.883
H18	-0.872	3.252	-0.883
H19	0.872	-3.252	0.883
H20	0.872	-3.252	-0.883
H21	-2.832	4.559	0.000
H22	-3.388	3.127	-0.886
H23	-3.388	3.127	0.886
H24	2.832	-4.559	0.000
H25	3.388	-3.127	-0.886
H26	3.388	-3.127	0.886

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		1.5360	1.5357	2.5530	2.5553	3.9253	3.9191	5.0971	1.0978	1.0978	2.1625	2.1625	2.1627	2.1627	2.7791	2.7791	2.7775	2.7775	4.2069	4.2069	4.7334	4.2238	4.2238	6.0322	5.2362	5.2362
C2	1.5360		2.5530	1.5357	3.9253	2.5553	5.0971	3.9191	2.1625	2.1625	1.0978	1.0978	2.7791	2.7791	2.1627	2.1627	4.2069	4.2069	2.7775	2.7775	6.0322	5.2362	5.2362	4.7334	4.2238	4.2238
C3	1.5357	2.5530		3.9234	1.5360	5.1083	2.5442	6.4330	2.1627	2.1627	2.7787	2.7787	1.0979	1.0979	4.2086	4.2086	2.1594	2.1594	5.2217	5.2217	3.5006	2.7934	2.7934	7.2839	6.6311	6.6311
C4	2.5530	1.5357	3.9234		5.1083	1.5360	6.4330	2.5442	2.7787	2.7787	2.1627	2.1627	4.2086	4.2086	1.0979	1.0979	5.2217	5.2217	2.1594	2.1594	7.2839	6.6311	6.6311	3.5006	2.7934	2.7934
C5	2.5553	3.9253	1.5360	5.1083		6.4432	1.5356	7.6525	2.7823	2.7823	4.2093	4.2093	2.1619	2.1619	5.2254	5.2254	1.0968	1.0968	6.6172	6.6172	2.1861	2.1746	2.1746	8.5786	7.7529	7.7529
C6	3.9253	2.5553	5.1083	1.5360	6.4432		7.6525	1.5356	4.2093	4.2093	2.7823	2.7823	5.2254	5.2254	2.1619	2.1619	6.6172	6.6172	1.0968	1.0968	8.5786	7.7529	7.7529	2.1861	2.1746	2.1746
C7	3.9191	5.0971	2.5442	6.4330	1.5356	7.6525		8.9622	4.2078	4.2078	5.2112	5.2112	2.7663	2.7663	6.6128	6.6128	2.1682	2.1682	7.7261	7.7261	1.0939	1.0949	1.0949	9.8273	9.1126	9.1126
C8	5.0971	3.9191	6.4330	2.5442	7.6525	1.5356	8.9622		5.2112	5.2112	4.2078	4.2078	6.6128	6.6128	2.7663	2.7663	7.7261	7.7261	2.1682	2.1682	9.8273	9.1126	9.1126	1.0939	1.0949	1.0949
H9	1.0978	2.1625	2.1627	2.7787	2.7823	4.2093	4.2078	5.2112		1.7673	2.5060	3.0665	3.0670	2.5068	3.1046	2.5527	2.5530	3.1045	4.3928	4.7346	4.8942	4.7529	4.4112	6.1937	5.4150	5.1176
H10	1.0978	2.1625	2.1627	2.7787	2.7823	4.2093	4.2078	5.2112	1.7673		3.0665	2.5060	2.5068	3.0670	2.5527	3.1046	3.1045	2.5530	4.7346	4.3928	4.8942	4.4112	4.7529	6.1937	5.1176	5.4150
H11	2.1625	1.0978	2.7787	2.1627	4.2093	2.7823	5.2112	4.2078	2.5060	3.0665		1.7673	3.1046	2.5527	3.0670	2.5068	4.3928	4.7346	2.5530	3.1045	6.1937	5.4150	5.1176	4.8942	4.7529	4.4112
H12	2.1625	1.0978	2.7787	2.1627	4.2093	2.7823	5.2112	4.2078	3.0665	2.5060	1.7673		2.5527	3.1046	2.5068	3.0670	4.7346	4.3928	3.1045	2.5530	6.1937	5.1176	5.4150	4.8942	4.4112	4.7529
H13	2.1627	2.7791	1.0979	4.2086	2.1619	5.2254	2.7663	6.6128	3.0670	2.5068	3.1046	2.5527		1.7668	4.3955	4.7373	3.0636	2.5033	5.4025	5.1057	3.7727	2.5649	3.1161	7.3892	6.7520	6.9800
H14	2.1627	2.7791	1.0979	4.2086	2.1619	5.2254	2.7663	6.6128	2.5068	3.0670	2.5527	3.1046	1.7668		4.7373	4.3955	2.5033	3.0636	5.1057	5.4025	3.7727	3.1161	2.5649	7.3892	6.9800	6.7520
H15	2.7791	2.1627	4.2086	1.0979	5.2254	2.1619	6.6128	2.7663	3.1046	2.5527	3.0670	2.5068	4.3955	4.7373		1.7668	5.4025	5.1057	3.0636	2.5033	7.3892	6.7520	6.9800	3.7727	2.5649	3.1161
H16	2.7791	2.1627	4.2086	1.0979	5.2254	2.1619	6.6128	2.7663	2.5527	3.1046	2.5068	3.0670	4.7373	4.3955	1.7668		5.1057	5.4025	2.5033	3.0636	7.3892	6.9800	6.7520	3.7727	3.1161	2.5649
H17	2.7775	4.2069	2.1594	5.2217	1.0968	6.6172	2.1682	7.7261	2.5530	3.1045	4.3928	4.7346	3.0636	2.5033	5.4025	5.1057		1.7654	6.7342	6.9617	2.5156	3.0778	2.5189	8.6901	7.8719	7.6706
H18	2.7775	4.2069	2.1594	5.2217	1.0968	6.6172	2.1682	7.7261	3.1045	2.5530	4.7346	4.3928	2.5033	3.0636	5.1057	5.4025	1.7654		6.9617	6.7342	2.5156	2.5189	3.0778	8.6901	7.6706	7.8719
H19	4.2069	2.7775	5.2217	2.1594	6.6172	1.0968	7.7261	2.1682	4.3928	4.7346	2.5530	3.1045	5.4025	5.1057	3.0636	2.5033	6.7342	6.9617		1.7654	8.6901	7.8719	7.6706	2.5156	3.0778	2.5189
H20	4.2069	2.7775	5.2217	2.1594	6.6172	1.0968	7.7261	2.1682	4.7346	4.3928	3.1045	2.5530	5.1057	5.4025	2.5033	3.0636	6.9617	6.7342	1.7654		8.6901	7.6706	7.8719	2.5156	2.5189	3.0778
H21	4.7334	6.0322	3.5006	7.2839	2.1861	8.5786	1.0939	9.8273	4.8942	4.8942	6.1937	6.1937	3.7727	3.7727	7.3892	7.3892	2.5156	2.5156	8.6901	8.6901		1.7738	1.7738	10.7343	9.9270	9.9270
H22	4.2238	5.2362	2.7934	6.6311	2.1746	7.7529	1.0949	9.1126	4.7529	4.4112	5.4150	5.1176	2.5649	3.1161	6.7520	6.9800	3.0778	2.5189	7.8719	7.6706	1.7738		1.7720	9.9270	9.2205	9.3892
H23	4.2238	5.2362	2.7934	6.6311	2.1746	7.7529	1.0949	9.1126	4.4112	4.7529	5.1176	5.4150	3.1161	2.5649	6.9800	6.7520	2.5189	3.0778	7.6706	7.8719	1.7738	1.7720		9.9270	9.3892	9.2205
H24	6.0322	4.7334	7.2839	3.5006	8.5786	2.1861	9.8273	1.0939	6.1937	6.1937	4.8942	4.8942	7.3892	7.3892	3.7727	3.7727	8.6901	8.6901	2.5156	2.5156	10.7343	9.9270	9.9270		1.7738	1.7738
H25	5.2362	4.2238	6.6311	2.7934	7.7529	2.1746	9.1126	1.0949	5.4150	5.1176	4.7529	4.4112	6.7520	6.9800	2.5649	3.1161	7.8719	7.6706	3.0778	2.5189	9.9270	9.2205	9.3892	1.7738		1.7720
H26	5.2362	4.2238	6.6311	2.7934	7.7529	2.1746	9.1126	1.0949	5.1176	5.4150	4.4112	4.7529	6.9800	6.7520	3.1161	2.5649	7.6706	7.8719	2.5189	3.0778	9.9270	9.3892	9.2205	1.7738	1.7720

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.430		C1	C2	H11	109.249
C1	C2	H12	109.249		C1	C3	C5	112.586
C1	C3	H13	109.284		C1	C3	H14	109.284
C2	C1	C3	112.430		C2	C1	H9	109.249
C2	C1	H10	109.249		C2	C4	C6	112.586
C2	C4	H15	109.284		C2	C4	H16	109.284
C3	C1	H9	109.284		C3	C1	H10	109.284
C3	C5	C7	111.846		C3	C5	H17	109.067
C3	C5	H18	109.067		C4	C2	H11	109.284
C4	C2	H12	109.284		C4	C6	C8	111.846
C4	C6	H19	109.067		C4	C6	H20	109.067
C5	C3	H13	109.195		C5	C3	H14	109.195
C5	C7	H21	111.370		C5	C7	H22	110.395
C5	C7	H23	110.395		C6	C4	H15	109.195
C6	C4	H16	109.195		C6	C8	H24	111.370
C6	C8	H25	110.395		C6	C8	H26	110.395
C7	C5	H17	109.782		C7	C5	H18	109.782
C8	C6	H19	109.782		C8	C6	H20	109.782
H9	C1	H10	107.208		H11	C2	H12	107.208
H13	C3	H14	107.148		H15	C4	H16	107.148
H17	C5	H18	107.179		H19	C6	H20	107.179
H21	C7	H22	108.267		H21	C7	H23	108.267
H22	C7	H23	108.044		H24	C8	H25	108.267
H24	C8	H26	108.267		H25	C8	H26	108.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.403
2	C	-0.403
3	C	-0.397
4	C	-0.397
5	C	-0.423
6	C	-0.423
7	C	-0.599
8	C	-0.599
9	H	0.202
10	H	0.202
11	H	0.202
12	H	0.202
13	H	0.201
14	H	0.201
15	H	0.201
16	H	0.201
17	H	0.205
18	H	0.205
19	H	0.205
20	H	0.205
21	H	0.203
22	H	0.202
23	H	0.202
24	H	0.203
25	H	0.202
26	H	0.202

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 -55.274 0.259 0.000 y 0.259 -54.867 0.000 z 0.000 0.000 -53.739

Traceless   x y z x -0.971 0.259 0.000 y 0.259 -0.361 0.000 z 0.000 0.000 1.332

Polar 3z2-r2 2.663 x2-y2 -0.407 xy 0.259 xz 0.000 yz 0.000

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

	x	y	z
x	12.442	-2.039	0.000
y	-2.039	13.756	0.000
z	0.000	0.000	10.743

<r²> (average value of r²) Ų

<r2>	678.966
(<r2>)1/2	26.057