All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-55.988699
Energy at 298.15K	-56.007972
Nuclear repulsion energy	212.703646

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 B3LYP/CEP-121G

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	3062	2984	0.00
2	Ag	2976	2900	0.00
3	Ag	2970	2894	0.00
4	Ag	2960	2884	0.00
5	Ag	2956	2881	0.00
6	Ag	1534	1495	0.00
7	Ag	1520	1482	0.00
8	Ag	1512	1474	0.00
9	Ag	1509	1471	0.00
10	Ag	1426	1390	0.00
11	Ag	1392	1357	0.00
12	Ag	1383	1348	0.00
13	Ag	1310	1277	0.00
14	Ag	1151	1121	0.00
15	Ag	1079	1052	0.00
16	Ag	1055	1028	0.00
17	Ag	997	972	0.00
18	Ag	900	877	0.00
19	Ag	462	451	0.00
20	Ag	268	261	0.00
21	Ag	191	186	0.00
22	Au	3062	2983	275.79
23	Au	3037	2960	143.38
24	Au	3009	2932	2.38
25	Au	2986	2910	0.06
26	Au	1520	1481	16.30
27	Au	1332	1298	0.47
28	Au	1313	1280	0.41
29	Au	1238	1207	0.00
30	Au	1041	1014	0.25
31	Au	886	863	0.93
32	Au	761	742	1.59
33	Au	733	715	6.58
34	Au	229	223	0.00
35	Au	147	144	0.00
36	Au	65	63	0.00
37	Au	42	41	0.01
38	Bg	3061	2983	0.00
39	Bg	3023	2946	0.00
40	Bg	2996	2919	0.00
41	Bg	2984	2908	0.00
42	Bg	1520	1481	0.00
43	Bg	1333	1299	0.00
44	Bg	1321	1288	0.00
45	Bg	1280	1247	0.00
46	Bg	1212	1181	0.00
47	Bg	968	943	0.00
48	Bg	812	791	0.00
49	Bg	739	720	0.00
50	Bg	231	225	0.00
51	Bg	125	122	0.00
52	Bg	101	98	0.00
53	Bu	3062	2984	144.02
54	Bu	2976	2900	58.07
55	Bu	2974	2898	324.52
56	Bu	2963	2888	7.50
57	Bu	2955	2879	2.25
58	Bu	1539	1499	15.62
59	Bu	1527	1488	3.43
60	Bu	1515	1477	1.76
61	Bu	1509	1470	0.02
62	Bu	1426	1390	8.17
63	Bu	1395	1359	2.47
64	Bu	1352	1318	1.56
65	Bu	1262	1230	0.40
66	Bu	1102	1074	9.10
67	Bu	1072	1044	0.37
68	Bu	1009	983	0.77
69	Bu	883	861	3.86
70	Bu	460	449	0.17
71	Bu	331	323	0.04
72	Bu	80	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53554.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 52189.2 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 B3LYP/CEP-121G

A	B	C
0.35130	0.01582	0.01549

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.777	0.000
C2	-0.003	-0.777	0.000
C3	-1.421	1.397	0.000
C4	1.421	-1.397	0.000
C5	-1.421	2.950	0.000
C6	1.421	-2.950	0.000
C7	-2.848	3.558	0.000
C8	2.848	-3.558	0.000
H9	0.557	1.138	0.883
H10	0.557	1.138	-0.883
H11	-0.557	-1.138	0.883
H12	-0.557	-1.138	-0.883
H13	-1.975	1.035	-0.882
H14	-1.975	1.035	0.882
H15	1.975	-1.035	-0.882
H16	1.975	-1.035	0.882
H17	-0.868	3.312	0.882
H18	-0.868	3.312	-0.882
H19	0.868	-3.312	0.882
H20	0.868	-3.312	-0.882
H21	-2.815	4.656	0.000
H22	-3.413	3.238	-0.888
H23	-3.413	3.238	0.888
H24	2.815	-4.656	0.000
H25	3.413	-3.238	-0.888
H26	3.413	-3.238	0.888

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		1.5535	1.5530	2.5955	2.5981	3.9875	3.9825	5.1849	1.1030	1.1030	2.1815	2.1815	2.1814	2.1814	2.8202	2.8202	2.8221	2.8221	4.2715	4.2715	4.7947	4.3030	4.3030	6.1176	5.3423	5.3423
C2	1.5535		2.5955	1.5530	3.9875	2.5981	5.1849	3.9825	2.1815	2.1815	1.1030	1.1030	2.8202	2.8202	2.1814	2.1814	4.2715	4.2715	2.8221	2.8221	6.1176	5.3423	5.3423	4.7947	4.3030	4.3030
C3	1.5530	2.5955		3.9854	1.5531	5.1936	2.5895	6.5402	2.1812	2.1812	2.8201	2.8201	1.1031	1.1031	4.2696	4.2696	2.1799	2.1799	5.3097	5.3097	3.5448	2.8543	2.8543	7.3881	6.7560	6.7560
C4	2.5955	1.5530	3.9854		5.1936	1.5531	6.5402	2.5895	2.8201	2.8201	2.1812	2.1812	4.2696	4.2696	1.1031	1.1031	5.3097	5.3097	2.1799	2.1799	7.3881	6.7560	6.7560	3.5448	2.8543	2.8543
C5	2.5981	3.9875	1.5531	5.1936		6.5488	1.5510	7.7830	2.8236	2.8236	4.2708	4.2708	2.1801	2.1801	5.3100	5.3100	1.1021	1.1021	6.7255	6.7255	2.2032	2.2000	2.2000	8.7062	7.9027	7.9027
C6	3.9875	2.5981	5.1936	1.5531	6.5488		7.7830	1.5510	4.2708	4.2708	2.8236	2.8236	5.3100	5.3100	2.1801	2.1801	6.7255	6.7255	1.1021	1.1021	8.7062	7.9027	7.9027	2.2032	2.2000	2.2000
C7	3.9825	5.1849	2.5895	6.5402	1.5510	7.7830		9.1145	4.2691	4.2691	5.2992	5.2992	2.8114	2.8114	6.7185	6.7185	2.1814	2.1814	7.8601	7.8601	1.0988	1.0997	1.0997	9.9769	9.2832	9.2832
C8	5.1849	3.9825	6.5402	2.5895	7.7830	1.5510	9.1145		5.2992	5.2992	4.2691	4.2691	6.7185	6.7185	2.8114	2.8114	7.8601	7.8601	2.1814	2.1814	9.9769	9.2832	9.2832	1.0988	1.0997	1.0997
H9	1.1030	2.1815	2.1812	2.8201	2.8236	4.2708	4.2691	5.2992		1.7652	2.5341	3.0883	3.0883	2.5342	3.1387	2.5954	2.5992	3.1415	4.4612	4.7975	4.9521	4.8274	4.4912	6.2812	5.5179	5.2263
H10	1.1030	2.1815	2.1812	2.8201	2.8236	4.2708	4.2691	5.2992	1.7652		3.0883	2.5341	2.5342	3.0883	2.5954	3.1387	3.1415	2.5992	4.7975	4.4612	4.9521	4.4912	4.8274	6.2812	5.2263	5.5179
H11	2.1815	1.1030	2.8201	2.1812	4.2708	2.8236	5.2992	4.2691	2.5341	3.0883		1.7652	3.1387	2.5954	3.0883	2.5342	4.4612	4.7975	2.5992	3.1415	6.2812	5.5179	5.2263	4.9521	4.8274	4.4912
H12	2.1815	1.1030	2.8201	2.1812	4.2708	2.8236	5.2992	4.2691	3.0883	2.5341	1.7652		2.5954	3.1387	2.5342	3.0883	4.7975	4.4612	3.1415	2.5992	6.2812	5.2263	5.5179	4.9521	4.4912	4.8274
H13	2.1814	2.8202	1.1031	4.2696	2.1801	5.3100	2.8114	6.7185	3.0883	2.5342	3.1387	2.5954		1.7650	4.4604	4.7969	3.0861	2.5320	5.4861	5.1946	3.8204	2.6308	3.1709	7.4912	6.8775	7.1016
H14	2.1814	2.8202	1.1031	4.2696	2.1801	5.3100	2.8114	6.7185	2.5342	3.0883	2.5954	3.1387	1.7650		4.7969	4.4604	2.5320	3.0861	5.1946	5.4861	3.8204	3.1709	2.6308	7.4912	7.1016	6.8775
H15	2.8202	2.1814	4.2696	1.1031	5.3100	2.1801	6.7185	2.8114	3.1387	2.5954	3.0883	2.5342	4.4604	4.7969		1.7650	5.4861	5.1946	3.0861	2.5320	7.4912	6.8775	7.1016	3.8204	2.6308	3.1709
H16	2.8202	2.1814	4.2696	1.1031	5.3100	2.1801	6.7185	2.8114	2.5954	3.1387	2.5342	3.0883	4.7969	4.4604	1.7650		5.1946	5.4861	2.5320	3.0861	7.4912	7.1016	6.8775	3.8204	3.1709	2.6308
H17	2.8221	4.2715	2.1799	5.3097	1.1021	6.7255	2.1814	7.8601	2.5992	3.1415	4.4612	4.7975	3.0861	2.5320	5.4861	5.1946		1.7639	6.8480	7.0715	2.5249	3.1008	2.5462	8.8224	8.0230	7.8254
H18	2.8221	4.2715	2.1799	5.3097	1.1021	6.7255	2.1814	7.8601	3.1415	2.5992	4.7975	4.4612	2.5320	3.0861	5.1946	5.4861	1.7639		7.0715	6.8480	2.5249	2.5462	3.1008	8.8224	7.8254	8.0230
H19	4.2715	2.8221	5.3097	2.1799	6.7255	1.1021	7.8601	2.1814	4.4612	4.7975	2.5992	3.1415	5.4861	5.1946	3.0861	2.5320	6.8480	7.0715		1.7639	8.8224	8.0230	7.8254	2.5249	3.1008	2.5462
H20	4.2715	2.8221	5.3097	2.1799	6.7255	1.1021	7.8601	2.1814	4.7975	4.4612	3.1415	2.5992	5.1946	5.4861	2.5320	3.0861	7.0715	6.8480	1.7639		8.8224	7.8254	8.0230	2.5249	2.5462	3.1008
H21	4.7947	6.1176	3.5448	7.3881	2.2032	8.7062	1.0988	9.9769	4.9521	4.9521	6.2812	6.2812	3.8204	3.8204	7.4912	7.4912	2.5249	2.5249	8.8224	8.8224		1.7764	1.7764	10.8819	10.0946	10.0946
H22	4.3030	5.3423	2.8543	6.7560	2.2000	7.9027	1.0997	9.2832	4.8274	4.4912	5.5179	5.2263	2.6308	3.1709	6.8775	7.1016	3.1008	2.5462	8.0230	7.8254	1.7764		1.7753	10.0946	9.4099	9.5759
H23	4.3030	5.3423	2.8543	6.7560	2.2000	7.9027	1.0997	9.2832	4.4912	4.8274	5.2263	5.5179	3.1709	2.6308	7.1016	6.8775	2.5462	3.1008	7.8254	8.0230	1.7764	1.7753		10.0946	9.5759	9.4099
H24	6.1176	4.7947	7.3881	3.5448	8.7062	2.2032	9.9769	1.0988	6.2812	6.2812	4.9521	4.9521	7.4912	7.4912	3.8204	3.8204	8.8224	8.8224	2.5249	2.5249	10.8819	10.0946	10.0946		1.7764	1.7764
H25	5.3423	4.3030	6.7560	2.8543	7.9027	2.2000	9.2832	1.0997	5.5179	5.2263	4.8274	4.4912	6.8775	7.1016	2.6308	3.1709	8.0230	7.8254	3.1008	2.5462	10.0946	9.4099	9.5759	1.7764		1.7753
H26	5.3423	4.3030	6.7560	2.8543	7.9027	2.2000	9.2832	1.0997	5.2263	5.5179	4.4912	4.8274	7.1016	6.8775	3.1709	2.6308	7.8254	8.0230	2.5462	3.1008	10.0946	9.5759	9.4099	1.7764	1.7753

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.338		C1	C2	H11	109.236
C1	C2	H12	109.236		C1	C3	C5	113.531
C1	C3	H13	109.252		C1	C3	H14	109.252
C2	C1	C3	113.338		C2	C1	H9	109.236
C2	C1	H10	109.236		C2	C4	C6	113.531
C2	C4	H15	109.252		C2	C4	H16	109.252
C3	C1	H9	109.247		C3	C1	H10	109.247
C3	C5	C7	113.064		C3	C5	H17	109.184
C3	C5	H18	109.184		C4	C2	H11	109.247
C4	C2	H12	109.247		C4	C6	C8	113.064
C4	C6	H19	109.184		C4	C6	H20	109.184
C5	C3	H13	109.146		C5	C3	H14	109.146
C5	C7	H21	111.353		C5	C7	H22	111.041
C5	C7	H23	111.041		C6	C4	H15	109.146
C6	C4	H16	109.146		C6	C8	H24	111.353
C6	C8	H25	111.041		C6	C8	H26	111.041
C7	C5	H17	109.443		C7	C5	H18	109.443
C8	C6	H19	109.443		C8	C6	H20	109.443
H9	C1	H10	106.295		H11	C2	H12	106.295
H13	C3	H14	106.258		H15	C4	H16	106.258
H17	C5	H18	106.298		H19	C6	H20	106.298
H21	C7	H22	107.801		H21	C7	H23	107.801
H22	C7	H23	107.637		H24	C8	H25	107.801
H24	C8	H26	107.801		H25	C8	H26	107.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.227
2	C	-0.227
3	C	-0.230
4	C	-0.230
5	C	-0.191
6	C	-0.191
7	C	-0.472
8	C	-0.472
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.114
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122
21	H	0.144
22	H	0.139
23	H	0.139
24	H	0.144
25	H	0.139
26	H	0.139

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 -57.228 0.436 0.000 y 0.436 -56.438 0.000 z 0.000 0.000 -54.681

Traceless   x y z x -1.669 0.436 0.000 y 0.436 -0.483 0.000 z 0.000 0.000 2.152

Polar 3z2-r2 4.303 x2-y2 -0.791 xy 0.436 xz 0.000 yz 0.000

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

	x	y	z
x	14.598	-2.145	0.000
y	-2.145	15.992	0.000
z	0.000	0.000	12.563

<r²> (average value of r²) Ų

<r2>	557.026
(<r2>)1/2	23.601