All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-315.504879
Energy at 298.15K	-315.524021
HF Energy	-315.504879
Nuclear repulsion energy

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 B97D3/6-31G*

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	3057	2997	0.00
2	Ag	2982	2924	0.00
3	Ag	2970	2911	0.00
4	Ag	2957	2899	0.00
5	Ag	2955	2897	0.00
6	Ag	1513	1483	0.00
7	Ag	1499	1470	0.00
8	Ag	1488	1459	0.00
9	Ag	1485	1456	0.00
10	Ag	1409	1382	0.00
11	Ag	1396	1368	0.00
12	Ag	1379	1352	0.00
13	Ag	1294	1268	0.00
14	Ag	1142	1119	0.00
15	Ag	1062	1041	0.00
16	Ag	1046	1025	0.00
17	Ag	995	976	0.00
18	Ag	897	879	0.00
19	Ag	466	457	0.00
20	Ag	272	266	0.00
21	Ag	192	188	0.00
22	Au	3054	2994	163.63
23	Au	3023	2964	160.74
24	Au	3002	2943	2.16
25	Au	2981	2923	0.07
26	Au	1501	1472	11.15
27	Au	1334	1308	0.49
28	Au	1313	1287	0.37
29	Au	1227	1203	0.02
30	Au	1036	1016	0.27
31	Au	875	858	0.90
32	Au	749	735	1.43
33	Au	726	712	5.82
34	Au	242	237	0.00
35	Au	156	153	0.00
36	Au	56	55	0.00
37	Au	35	35	0.01
38	Bg	3053	2993	0.00
39	Bg	3013	2954	0.00
40	Bg	2990	2931	0.00
41	Bg	2978	2920	0.00
42	Bg	1501	1472	0.00
43	Bg	1335	1309	0.00
44	Bg	1323	1297	0.00
45	Bg	1274	1249	0.00
46	Bg	1195	1172	0.00
47	Bg	959	940	0.00
48	Bg	800	784	0.00
49	Bg	729	715	0.00
50	Bg	245	240	0.00
51	Bg	130	127	0.00
52	Bg	103	101	0.00
53	Bu	3057	2997	104.43
54	Bu	2982	2924	115.46
55	Bu	2973	2915	193.21
56	Bu	2963	2905	3.81
57	Bu	2953	2895	1.52
58	Bu	1516	1487	4.25
59	Bu	1507	1477	1.26
60	Bu	1492	1463	0.63
61	Bu	1484	1455	0.15
62	Bu	1408	1381	1.60
63	Bu	1396	1369	2.04
64	Bu	1342	1316	3.73
65	Bu	1242	1217	7.85
66	Bu	1090	1069	4.80
67	Bu	1059	1038	0.23
68	Bu	1005	986	0.34
69	Bu	881	863	3.12
70	Bu	465	456	0.15
71	Bu	334	327	0.05
72	Bu	76	75	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53309.0 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 52264.2 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 B97D3/6-31G*

A	B	C
0.35498	0.01617	0.01583

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.768	0.000
C2	-0.000	-0.768	0.000
C3	-1.408	1.379	0.000
C4	1.408	-1.379	0.000
C5	-1.408	2.915	0.000
C6	1.408	-2.915	0.000
C7	-2.819	3.517	0.000
C8	2.819	-3.517	0.000
H9	0.556	1.132	0.882
H10	0.556	1.132	-0.882
H11	-0.556	-1.132	0.882
H12	-0.556	-1.132	-0.882
H13	-1.964	1.015	-0.882
H14	-1.964	1.015	0.882
H15	1.964	-1.015	-0.882
H16	1.964	-1.015	0.882
H17	-0.851	3.277	0.882
H18	-0.851	3.277	-0.882
H19	0.851	-3.277	0.882
H20	0.851	-3.277	-0.882
H21	-2.789	4.617	0.000
H22	-3.386	3.197	-0.888
H23	-3.386	3.197	0.888
H24	2.789	-4.617	0.000
H25	3.386	-3.197	-0.888
H26	3.386	-3.197	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		1.5354	1.5352	2.5674	2.5680	3.9428	3.9378	5.1288	1.1043	1.1043	2.1671	2.1671	2.1676	2.1676	2.7955	2.7955	2.7927	2.7927	4.2263	4.2263	4.7536	4.2604	4.2604	6.0640	5.2881	5.2881
C2	1.5354		2.5674	1.5352	3.9428	2.5680	5.1288	3.9378	2.1671	2.1671	1.1043	1.1043	2.7955	2.7955	2.1676	2.1676	4.2263	4.2263	2.7927	2.7927	6.0640	5.2881	5.2881	4.7536	4.2604	4.2604
C3	1.5352	2.5674		3.9420	1.5359	5.1354	2.5614	6.4684	2.1671	2.1671	2.7946	2.7946	1.1044	1.1044	4.2290	4.2290	2.1652	2.1652	5.2501	5.2501	3.5199	2.8288	2.8288	7.3191	6.6861	6.6861
C4	2.5674	1.5352	3.9420		5.1354	1.5359	6.4684	2.5614	2.7946	2.7946	2.1671	2.1671	4.2290	4.2290	1.1044	1.1044	5.2501	5.2501	2.1652	2.1652	7.3191	6.6861	6.6861	3.5199	2.8288	2.8288
C5	2.5680	3.9428	1.5359	5.1354		6.4748	1.5339	7.6968	2.7956	2.7956	4.2289	4.2289	2.1672	2.1672	5.2535	5.2535	1.1036	1.1036	6.6502	6.6502	2.1916	2.1861	2.1861	8.6226	7.8179	7.8179
C6	3.9428	2.5680	5.1354	1.5359	6.4748		7.6968	1.5339	4.2289	4.2289	2.7956	2.7956	5.2535	5.2535	2.1672	2.1672	6.6502	6.6502	1.1036	1.1036	8.6226	7.8179	7.8179	2.1916	2.1861	2.1861
C7	3.9378	5.1288	2.5614	6.4684	1.5339	7.6968		9.0147	4.2258	4.2258	5.2452	5.2452	2.7869	2.7869	6.6483	6.6483	2.1692	2.1692	7.7723	7.7723	1.1003	1.1012	1.1012	9.8799	9.1846	9.1846
C8	5.1288	3.9378	6.4684	2.5614	7.6968	1.5339	9.0147		5.2452	5.2452	4.2258	4.2258	6.6483	6.6483	2.7869	2.7869	7.7723	7.7723	2.1692	2.1692	9.8799	9.1846	9.1846	1.1003	1.1012	1.1012
H9	1.1043	2.1671	2.1671	2.7946	2.7956	4.2289	4.2258	5.2452		1.7636	2.5226	3.0780	3.0785	2.5232	3.1152	2.5679	2.5656	3.1132	4.4189	4.7578	4.9104	4.7887	4.4498	6.2301	5.4657	5.1712
H10	1.1043	2.1671	2.1671	2.7946	2.7956	4.2289	4.2258	5.2452	1.7636		3.0780	2.5226	2.5232	3.0785	2.5679	3.1152	3.1132	2.5656	4.7578	4.4189	4.9104	4.4498	4.7887	6.2301	5.1712	5.4657
H11	2.1671	1.1043	2.7946	2.1671	4.2289	2.7956	5.2452	4.2258	2.5226	3.0780		1.7636	3.1152	2.5679	3.0785	2.5232	4.4189	4.7578	2.5656	3.1132	6.2301	5.4657	5.1712	4.9104	4.7887	4.4498
H12	2.1671	1.1043	2.7946	2.1671	4.2289	2.7956	5.2452	4.2258	3.0780	2.5226	1.7636		2.5679	3.1152	2.5232	3.0785	4.7578	4.4189	3.1132	2.5656	6.2301	5.1712	5.4657	4.9104	4.4498	4.7887
H13	2.1676	2.7955	1.1044	4.2290	2.1672	5.2535	2.7869	6.6483	3.0785	2.5232	3.1152	2.5679		1.7636	4.4225	4.7611	3.0763	2.5207	5.4279	5.1335	3.7986	2.6033	3.1479	7.4226	6.8090	7.0352
H14	2.1676	2.7955	1.1044	4.2290	2.1672	5.2535	2.7869	6.6483	2.5232	3.0785	2.5679	3.1152	1.7636		4.7611	4.4225	2.5207	3.0763	5.1335	5.4279	3.7986	3.1479	2.6033	7.4226	7.0352	6.8090
H15	2.7955	2.1676	4.2290	1.1044	5.2535	2.1672	6.6483	2.7869	3.1152	2.5679	3.0785	2.5232	4.4225	4.7611		1.7636	5.4279	5.1335	3.0763	2.5207	7.4226	6.8090	7.0352	3.7986	2.6033	3.1479
H16	2.7955	2.1676	4.2290	1.1044	5.2535	2.1672	6.6483	2.7869	2.5679	3.1152	2.5232	3.0785	4.7611	4.4225	1.7636		5.1335	5.4279	2.5207	3.0763	7.4226	7.0352	6.8090	3.7986	3.1479	2.6033
H17	2.7927	4.2263	2.1652	5.2501	1.1036	6.6502	2.1692	7.7723	2.5656	3.1132	4.4189	4.7578	3.0763	2.5207	5.4279	5.1335		1.7631	6.7716	6.9974	2.5153	3.0920	2.5356	8.7376	7.9366	7.7368
H18	2.7927	4.2263	2.1652	5.2501	1.1036	6.6502	2.1692	7.7723	3.1132	2.5656	4.7578	4.4189	2.5207	3.0763	5.1335	5.4279	1.7631		6.9974	6.7716	2.5153	2.5356	3.0920	8.7376	7.7368	7.9366
H19	4.2263	2.7927	5.2501	2.1652	6.6502	1.1036	7.7723	2.1692	4.4189	4.7578	2.5656	3.1132	5.4279	5.1335	3.0763	2.5207	6.7716	6.9974		1.7631	8.7376	7.9366	7.7368	2.5153	3.0920	2.5356
H20	4.2263	2.7927	5.2501	2.1652	6.6502	1.1036	7.7723	2.1692	4.7578	4.4189	3.1132	2.5656	5.1335	5.4279	2.5207	3.0763	6.9974	6.7716	1.7631		8.7376	7.7368	7.9366	2.5153	2.5356	3.0920
H21	4.7536	6.0640	3.5199	7.3191	2.1916	8.6226	1.1003	9.8799	4.9104	4.9104	6.2301	6.2301	3.7986	3.7986	7.4226	7.4226	2.5153	2.5153	8.7376	8.7376		1.7784	1.7784	10.7880	9.9982	9.9982
H22	4.2604	5.2881	2.8288	6.6861	2.1861	7.8179	1.1012	9.1846	4.7887	4.4498	5.4657	5.1712	2.6033	3.1479	6.8090	7.0352	3.0920	2.5356	7.9366	7.7368	1.7784		1.7758	9.9982	9.3124	9.4802
H23	4.2604	5.2881	2.8288	6.6861	2.1861	7.8179	1.1012	9.1846	4.4498	4.7887	5.1712	5.4657	3.1479	2.6033	7.0352	6.8090	2.5356	3.0920	7.7368	7.9366	1.7784	1.7758		9.9982	9.4802	9.3124
H24	6.0640	4.7536	7.3191	3.5199	8.6226	2.1916	9.8799	1.1003	6.2301	6.2301	4.9104	4.9104	7.4226	7.4226	3.7986	3.7986	8.7376	8.7376	2.5153	2.5153	10.7880	9.9982	9.9982		1.7784	1.7784
H25	5.2881	4.2604	6.6861	2.8288	7.8179	2.1861	9.1846	1.1012	5.4657	5.1712	4.7887	4.4498	6.8090	7.0352	2.6033	3.1479	7.9366	7.7368	3.0920	2.5356	9.9982	9.3124	9.4802	1.7784		1.7758
H26	5.2881	4.2604	6.6861	2.8288	7.8179	2.1861	9.1846	1.1012	5.1712	5.4657	4.4498	4.7887	7.0352	6.8090	3.1479	2.6033	7.7368	7.9366	2.5356	3.0920	9.9982	9.4802	9.3124	1.7784	1.7758

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	114.371		C1	C2	H11	108.999
C1	C2	H12	108.999		C1	C3	C5	114.358
C1	C3	H13	109.073		C1	C3	H14	109.073
C2	C1	C3	114.371		C2	C1	H9	108.999
C2	C1	H10	108.999		C2	C4	C6	114.358
C2	C4	H15	109.073		C2	C4	H16	109.073
C3	C1	H9	109.019		C3	C1	H10	109.019
C3	C5	C7	113.843		C3	C5	H17	108.858
C3	C5	H18	108.858		C4	C2	H11	109.019
C4	C2	H12	109.019		C4	C6	C8	113.843
C4	C6	H19	108.858		C4	C6	H20	108.858
C5	C3	H13	108.961		C5	C3	H14	108.961
C5	C7	H21	112.124		C5	C7	H22	111.106
C5	C7	H23	111.106		C6	C4	H15	108.961
C6	C4	H16	108.961		C6	C8	H24	112.124
C6	C8	H25	111.106		C6	C8	H26	111.106
C7	C5	H17	109.472		C7	C5	H18	109.472
C8	C6	H19	109.472		C8	C6	H20	109.472
H9	C1	H10	106.111		H11	C2	H12	106.111
H13	C3	H14	106.091		H15	C4	H16	106.091
H17	C5	H18	106.042		H19	C6	H20	106.042
H21	C7	H22	107.477		H21	C7	H23	107.477
H22	C7	H23	107.321		H24	C8	H25	107.477
H24	C8	H26	107.477		H25	C8	H26	107.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.262
2	C	-0.262
3	C	-0.255
4	C	-0.255
5	C	-0.258
6	C	-0.258
7	C	-0.454
8	C	-0.454
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131
16	H	0.131
17	H	0.135
18	H	0.135
19	H	0.135
20	H	0.135
21	H	0.145
22	H	0.145
23	H	0.145
24	H	0.145
25	H	0.145
26	H	0.145

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 -55.624 0.596 0.000 y 0.596 -55.132 0.000 z 0.000 0.000 -53.517

Traceless   x y z x -1.299 0.596 0.000 y 0.596 -0.562 0.000 z 0.000 0.000 1.862

Polar 3z2-r2 3.723 x2-y2 -0.492 xy 0.596 xz 0.000 yz 0.000

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

	x	y	z
x	13.472	-2.280	0.000
y	-2.280	15.022	0.000
z	0.000	0.000	11.488

<r²> (average value of r²) Ų

<r2>	686.624
(<r2>)1/2	26.204