All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-315.616150
Energy at 298.15K	-315.635296
HF Energy	-315.616150
Nuclear repulsion energy	373.561264

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/TZVP

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	3043	2999	0.00
2	Ag	2972	2929	0.00
3	Ag	2963	2920	0.00
4	Ag	2950	2908	0.00
5	Ag	2949	2906	0.00
6	Ag	1486	1464	0.00
7	Ag	1473	1452	0.00
8	Ag	1463	1442	0.00
9	Ag	1460	1439	0.00
10	Ag	1386	1366	0.00
11	Ag	1372	1353	0.00
12	Ag	1361	1342	0.00
13	Ag	1283	1265	0.00
14	Ag	1133	1117	0.00
15	Ag	1054	1039	0.00
16	Ag	1035	1020	0.00
17	Ag	986	972	0.00
18	Ag	889	876	0.00
19	Ag	467	460	0.00
20	Ag	271	267	0.00
21	Ag	192	189	0.00
22	Au	3038	2995	166.82
23	Au	3013	2969	137.85
24	Au	2991	2948	1.92
25	Au	2971	2928	0.07
26	Au	1474	1452	13.89
27	Au	1320	1301	0.60
28	Au	1299	1280	0.44
29	Au	1215	1197	0.00
30	Au	1030	1015	0.21
31	Au	871	858	0.71
32	Au	747	736	1.13
33	Au	723	712	5.23
34	Au	236	233	0.00
35	Au	152	150	0.00
36	Au	52	52	0.00
37	Au	35	34	0.01
38	Bg	3038	2994	0.00
39	Bg	3002	2959	0.00
40	Bg	2979	2936	0.00
41	Bg	2967	2925	0.00
42	Bg	1474	1452	0.00
43	Bg	1321	1302	0.00
44	Bg	1310	1291	0.00
45	Bg	1261	1243	0.00
46	Bg	1182	1165	0.00
47	Bg	954	940	0.00
48	Bg	797	785	0.00
49	Bg	726	716	0.00
50	Bg	239	236	0.00
51	Bg	125	123	0.00
52	Bg	100	99	0.00
53	Bu	3043	2999	101.09
54	Bu	2972	2930	146.45
55	Bu	2967	2924	158.91
56	Bu	2957	2914	1.30
57	Bu	2947	2904	1.39
58	Bu	1490	1469	11.30
59	Bu	1479	1458	1.99
60	Bu	1467	1446	0.81
61	Bu	1459	1438	0.06
62	Bu	1385	1365	2.83
63	Bu	1375	1355	2.89
64	Bu	1328	1309	2.16
65	Bu	1234	1216	2.61
66	Bu	1081	1066	4.88
67	Bu	1049	1034	0.19
68	Bu	994	980	0.59
69	Bu	873	861	2.91
70	Bu	465	458	0.14
71	Bu	334	329	0.02
72	Bu	77	75	0.00

Unscaled Zero Point Vibrational Energy (zpe) 52900.9 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 52139.1 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/TZVP

A	B	C
0.35742	0.01623	0.01589

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.766	0.000
C2	-0.001	-0.766	0.000
C3	-1.403	1.379	0.000
C4	1.403	-1.379	0.000
C5	-1.403	2.911	0.000
C6	1.403	-2.911	0.000
C7	-2.810	3.513	0.000
C8	2.810	-3.513	0.000
H9	0.555	1.128	0.879
H10	0.555	1.128	-0.879
H11	-0.555	-1.128	0.879
H12	-0.555	-1.128	-0.879
H13	-1.958	1.017	-0.879
H14	-1.958	1.017	0.879
H15	1.958	-1.017	-0.879
H16	1.958	-1.017	0.879
H17	-0.848	3.270	0.879
H18	-0.848	3.270	-0.879
H19	0.848	-3.270	0.879
H20	0.848	-3.270	-0.879
H21	-2.779	4.609	0.000
H22	-3.376	3.195	-0.885
H23	-3.376	3.195	0.885
H24	2.779	-4.609	0.000
H25	3.376	-3.195	-0.885
H26	3.376	-3.195	0.885

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		1.5317	1.5314	2.5623	2.5633	3.9351	3.9305	5.1192	1.1003	1.1003	2.1605	2.1605	2.1609	2.1609	2.7892	2.7892	2.7866	2.7866	4.2169	4.2169	4.7433	4.2522	4.2522	6.0509	5.2784	5.2784
C2	1.5317		2.5623	1.5314	3.9351	2.5633	5.1192	3.9305	2.1605	2.1605	1.1003	1.1003	2.7892	2.7892	2.1609	2.1609	4.2169	4.2169	2.7866	2.7866	6.0509	5.2784	5.2784	4.7433	4.2522	4.2522
C3	1.5314	2.5623		3.9338	1.5323	5.1256	2.5569	6.4561	2.1605	2.1605	2.7884	2.7884	1.1005	1.1005	4.2193	4.2193	2.1586	2.1586	5.2395	5.2395	3.5117	2.8237	2.8237	7.3038	6.6733	6.6733
C4	2.5623	1.5314	3.9338		5.1256	1.5323	6.4561	2.5569	2.7884	2.7884	2.1605	2.1605	4.2193	4.2193	1.1005	1.1005	5.2395	5.2395	2.1586	2.1586	7.3038	6.6733	6.6733	3.5117	2.8237	2.8237
C5	2.5633	3.9351	1.5323	5.1256		6.4625	1.5307	7.6825	2.7898	2.7898	4.2195	4.2195	2.1606	2.1606	5.2431	5.2431	1.0996	1.0996	6.6368	6.6368	2.1861	2.1806	2.1806	8.6048	7.8036	7.8036
C6	3.9351	2.5633	5.1256	1.5323	6.4625		7.6825	1.5307	4.2195	4.2195	2.7898	2.7898	5.2431	5.2431	2.1606	2.1606	6.6368	6.6368	1.0996	1.0996	8.6048	7.8036	7.8036	2.1861	2.1806	2.1806
C7	3.9305	5.1192	2.5569	6.4561	1.5307	7.6825		8.9979	4.2171	4.2171	5.2347	5.2347	2.7809	2.7809	6.6350	6.6350	2.1635	2.1635	7.7572	7.7572	1.0965	1.0974	1.0974	9.8600	9.1677	9.1677
C8	5.1192	3.9305	6.4561	2.5569	7.6825	1.5307	8.9979		5.2347	5.2347	4.2171	4.2171	6.6350	6.6350	2.7809	2.7809	7.7572	7.7572	2.1635	2.1635	9.8600	9.1677	9.1677	1.0965	1.0974	1.0974
H9	1.1003	2.1605	2.1605	2.7884	2.7898	4.2195	4.2171	5.2347		1.7578	2.5141	3.0677	3.0682	2.5147	3.1077	2.5627	2.5607	3.1058	4.4083	4.7457	4.8996	4.7780	4.4405	6.2160	5.4549	5.1619
H10	1.1003	2.1605	2.1605	2.7884	2.7898	4.2195	4.2171	5.2347	1.7578		3.0677	2.5141	2.5147	3.0682	2.5627	3.1077	3.1058	2.5607	4.7457	4.4083	4.8996	4.4405	4.7780	6.2160	5.1619	5.4549
H11	2.1605	1.1003	2.7884	2.1605	4.2195	2.7898	5.2347	4.2171	2.5141	3.0677		1.7578	3.1077	2.5627	3.0682	2.5147	4.4083	4.7457	2.5607	3.1058	6.2160	5.4549	5.1619	4.8996	4.7780	4.4405
H12	2.1605	1.1003	2.7884	2.1605	4.2195	2.7898	5.2347	4.2171	3.0677	2.5141	1.7578		2.5627	3.1077	2.5147	3.0682	4.7457	4.4083	3.1058	2.5607	6.2160	5.1619	5.4549	4.8996	4.4405	4.7780
H13	2.1609	2.7892	1.1005	4.2193	2.1606	5.2431	2.7809	6.6350	3.0682	2.5147	3.1077	2.5627		1.7578	4.4116	4.7489	3.0659	2.5123	5.4165	5.1235	3.7889	2.5991	3.1411	7.4068	6.7955	7.0207
H14	2.1609	2.7892	1.1005	4.2193	2.1606	5.2431	2.7809	6.6350	2.5147	3.0682	2.5627	3.1077	1.7578		4.7489	4.4116	2.5123	3.0659	5.1235	5.4165	3.7889	3.1411	2.5991	7.4068	7.0207	6.7955
H15	2.7892	2.1609	4.2193	1.1005	5.2431	2.1606	6.6350	2.7809	3.1077	2.5627	3.0682	2.5147	4.4116	4.7489		1.7578	5.4165	5.1235	3.0659	2.5123	7.4068	6.7955	7.0207	3.7889	2.5991	3.1411
H16	2.7892	2.1609	4.2193	1.1005	5.2431	2.1606	6.6350	2.7809	2.5627	3.1077	2.5147	3.0682	4.7489	4.4116	1.7578		5.1235	5.4165	2.5123	3.0659	7.4068	7.0207	6.7955	3.7889	3.1411	2.5991
H17	2.7866	4.2169	2.1586	5.2395	1.0996	6.6368	2.1635	7.7572	2.5607	3.1058	4.4083	4.7457	3.0659	2.5123	5.4165	5.1235		1.7570	6.7573	6.9820	2.5087	3.0829	2.5287	8.7190	7.9214	7.7226
H18	2.7866	4.2169	2.1586	5.2395	1.0996	6.6368	2.1635	7.7572	3.1058	2.5607	4.7457	4.4083	2.5123	3.0659	5.1235	5.4165	1.7570		6.9820	6.7573	2.5087	2.5287	3.0829	8.7190	7.7226	7.9214
H19	4.2169	2.7866	5.2395	2.1586	6.6368	1.0996	7.7572	2.1635	4.4083	4.7457	2.5607	3.1058	5.4165	5.1235	3.0659	2.5123	6.7573	6.9820		1.7570	8.7190	7.9214	7.7226	2.5087	3.0829	2.5287
H20	4.2169	2.7866	5.2395	2.1586	6.6368	1.0996	7.7572	2.1635	4.7457	4.4083	3.1058	2.5607	5.1235	5.4165	2.5123	3.0659	6.9820	6.7573	1.7570		8.7190	7.7226	7.9214	2.5087	2.5287	3.0829
H21	4.7433	6.0509	3.5117	7.3038	2.1861	8.6048	1.0965	9.8600	4.8996	4.8996	6.2160	6.2160	3.7889	3.7889	7.4068	7.4068	2.5087	2.5087	8.7190	8.7190		1.7719	1.7719	10.7647	9.9784	9.9784
H22	4.2522	5.2784	2.8237	6.6733	2.1806	7.8036	1.0974	9.1677	4.7780	4.4405	5.4549	5.1619	2.5991	3.1411	6.7955	7.0207	3.0829	2.5287	7.9214	7.7226	1.7719		1.7699	9.9784	9.2955	9.4625
H23	4.2522	5.2784	2.8237	6.6733	2.1806	7.8036	1.0974	9.1677	4.4405	4.7780	5.1619	5.4549	3.1411	2.5991	7.0207	6.7955	2.5287	3.0829	7.7226	7.9214	1.7719	1.7699		9.9784	9.4625	9.2955
H24	6.0509	4.7433	7.3038	3.5117	8.6048	2.1861	9.8600	1.0965	6.2160	6.2160	4.8996	4.8996	7.4068	7.4068	3.7889	3.7889	8.7190	8.7190	2.5087	2.5087	10.7647	9.9784	9.9784		1.7719	1.7719
H25	5.2784	4.2522	6.6733	2.8237	7.8036	2.1806	9.1677	1.0974	5.4549	5.1619	4.7780	4.4405	6.7955	7.0207	2.5991	3.1411	7.9214	7.7226	3.0829	2.5287	9.9784	9.2955	9.4625	1.7719		1.7699
H26	5.2784	4.2522	6.6733	2.8237	7.8036	2.1806	9.1677	1.0974	5.1619	5.4549	4.4405	4.7780	7.0207	6.7955	3.1411	2.5991	7.7226	7.9214	2.5287	3.0829	9.9784	9.4625	9.2955	1.7719	1.7699

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.543		C1	C2	H11	109.240
C1	C2	H12	109.240		C1	C3	C5	113.581
C1	C3	H13	109.288		C1	C3	H14	109.288
C2	C1	C3	113.543		C2	C1	H9	109.240
C2	C1	H10	109.240		C2	C4	C6	113.581
C2	C4	H15	109.288		C2	C4	H16	109.288
C3	C1	H9	109.261		C3	C1	H10	109.261
C3	C5	C7	113.182		C3	C5	H17	109.094
C3	C5	H18	109.094		C4	C2	H11	109.261
C4	C2	H12	109.261		C4	C6	C8	113.182
C4	C6	H19	109.094		C4	C6	H20	109.094
C5	C3	H13	109.203		C5	C3	H14	109.203
C5	C7	H21	111.562		C5	C7	H22	111.063
C5	C7	H23	111.063		C6	C4	H15	109.203
C6	C4	H16	109.203		C6	C8	H24	111.562
C6	C8	H25	111.063		C6	C8	H26	111.063
C7	C5	H17	109.585		C7	C5	H18	109.585
C8	C6	H19	109.585		C8	C6	H20	109.585
H9	C1	H10	106.022		H11	C2	H12	106.022
H13	C3	H14	106.001		H15	C4	H16	106.001
H17	C5	H18	106.051		H19	C6	H20	106.051
H21	C7	H22	107.740		H21	C7	H23	107.740
H22	C7	H23	107.490		H24	C8	H25	107.740
H24	C8	H26	107.740		H25	C8	H26	107.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.169
2	C	-0.169
3	C	-0.190
4	C	-0.190
5	C	-0.153
6	C	-0.153
7	C	-0.322
8	C	-0.322
9	H	0.085
10	H	0.085
11	H	0.085
12	H	0.085
13	H	0.085
14	H	0.085
15	H	0.085
16	H	0.085
17	H	0.091
18	H	0.091
19	H	0.091
20	H	0.091
21	H	0.113
22	H	0.100
23	H	0.100
24	H	0.113
25	H	0.100
26	H	0.100

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 0.603 0.000 y 0.603 -56.375 0.000 z 0.000 0.000 -54.481

Traceless   x y z x -1.800 0.603 0.000 y 0.603 -0.521 0.000 z 0.000 0.000 2.321

Polar 3z2-r2 4.641 x2-y2 -0.852 xy 0.603 xz 0.000 yz 0.000

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

	x	y	z
x	15.449	-2.508	0.000
y	-2.508	16.960	0.000
z	0.000	0.000	12.901

<r²> (average value of r²) Ų

<r2>	684.825
(<r2>)1/2	26.169