All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-315.537687
Energy at 298.15K	-315.556800
HF Energy	-315.537687
Nuclear repulsion energy	372.567710

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 B97D3/6-31+G**

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	3053	3001	0.00
2	Ag	2976	2925	0.00
3	Ag	2967	2916	0.00
4	Ag	2954	2904	0.00
5	Ag	2953	2902	0.00
6	Ag	1485	1460	0.00
7	Ag	1473	1448	0.00
8	Ag	1464	1439	0.00
9	Ag	1460	1435	0.00
10	Ag	1387	1363	0.00
11	Ag	1375	1351	0.00
12	Ag	1360	1337	0.00
13	Ag	1278	1256	0.00
14	Ag	1131	1112	0.00
15	Ag	1056	1038	0.00
16	Ag	1039	1021	0.00
17	Ag	986	969	0.00
18	Ag	889	874	0.00
19	Ag	466	458	0.00
20	Ag	271	266	0.00
21	Ag	192	188	0.00
22	Au	3049	2997	163.50
23	Au	3021	2969	160.42
24	Au	3001	2949	1.78
25	Au	2981	2929	0.10
26	Au	1476	1450	15.85
27	Au	1318	1296	0.69
28	Au	1297	1274	0.62
29	Au	1212	1191	0.00
30	Au	1025	1008	0.20
31	Au	868	853	0.71
32	Au	744	731	1.16
33	Au	719	707	4.50
34	Au	238	234	0.00
35	Au	153	151	0.00
36	Au	54	53	0.00
37	Au	35	34	0.01
38	Bg	3049	2997	0.00
39	Bg	3011	2960	0.00
40	Bg	2989	2938	0.00
41	Bg	2977	2926	0.00
42	Bg	1476	1450	0.00
43	Bg	1319	1296	0.00
44	Bg	1306	1284	0.00
45	Bg	1258	1237	0.00
46	Bg	1179	1159	0.00
47	Bg	950	934	0.00
48	Bg	794	780	0.00
49	Bg	723	711	0.00
50	Bg	241	237	0.00
51	Bg	128	126	0.00
52	Bg	102	100	0.00
53	Bu	3053	3001	106.66
54	Bu	2976	2925	134.91
55	Bu	2970	2919	210.34
56	Bu	2960	2909	6.78
57	Bu	2951	2900	1.90
58	Bu	1489	1463	9.80
59	Bu	1479	1454	2.26
60	Bu	1467	1441	1.01
61	Bu	1459	1434	0.05
62	Bu	1385	1362	3.38
63	Bu	1376	1353	2.49
64	Bu	1325	1302	2.48
65	Bu	1227	1206	3.55
66	Bu	1079	1061	4.64
67	Bu	1052	1034	0.25
68	Bu	998	981	0.65
69	Bu	873	858	2.93
70	Bu	465	457	0.16
71	Bu	334	328	0.02
72	Bu	76	75	0.00

Unscaled Zero Point Vibrational Energy (zpe) 52950.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 52039.5 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 B97D3/6-31+G**

A	B	C
0.35550	0.01615	0.01581

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

Geometric Data calculated at B97D3/6-31+G**

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	-1.407	1.382	0.000
C4	1.407	-1.382	0.000
C5	-1.407	2.918	0.000
C6	1.407	-2.918	0.000
C7	-2.818	3.522	0.000
C8	2.818	-3.522	0.000
H9	0.556	1.131	0.882
H10	0.556	1.131	-0.882
H11	-0.556	-1.131	0.882
H12	-0.556	-1.131	-0.882
H13	-1.963	1.019	-0.882
H14	-1.963	1.019	0.882
H15	1.963	-1.019	-0.882
H16	1.963	-1.019	0.882
H17	-0.851	3.279	0.881
H18	-0.851	3.279	-0.881
H19	0.851	-3.279	0.881
H20	0.851	-3.279	-0.881
H21	-2.787	4.621	0.000
H22	-3.385	3.203	-0.887
H23	-3.385	3.203	0.887
H24	2.787	-4.621	0.000
H25	3.385	-3.203	-0.887
H26	3.385	-3.203	0.887

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		1.5357	1.5355	2.5691	2.5700	3.9454	3.9408	5.1327	1.1035	1.1035	2.1663	2.1663	2.1668	2.1668	2.7968	2.7968	2.7942	2.7942	4.2282	4.2282	4.7557	4.2632	4.2632	6.0668	5.2921	5.2921
C2	1.5357		2.5691	1.5355	3.9454	2.5700	5.1327	3.9408	2.1663	2.1663	1.1035	1.1035	2.7968	2.7968	2.1668	2.1668	4.2282	4.2282	2.7942	2.7942	6.0668	5.2921	5.2921	4.7557	4.2632	4.2632
C3	1.5355	2.5691		3.9444	1.5363	5.1391	2.5636	6.4732	2.1663	2.1663	2.7959	2.7959	1.1036	1.1036	4.2307	4.2307	2.1645	2.1645	5.2536	5.2536	3.5209	2.8309	2.8309	7.3230	6.6908	6.6908
C4	2.5691	1.5355	3.9444		5.1391	1.5363	6.4732	2.5636	2.7959	2.7959	2.1663	2.1663	4.2307	4.2307	1.1036	1.1036	5.2536	5.2536	2.1645	2.1645	7.3230	6.6908	6.6908	3.5209	2.8309	2.8309
C5	2.5700	3.9454	1.5363	5.1391		6.4795	1.5348	7.7027	2.7971	2.7971	4.2307	4.2307	2.1664	2.1664	5.2570	5.2570	1.1027	1.1027	6.6545	6.6545	2.1918	2.1862	2.1862	8.6274	7.8240	7.8240
C6	3.9454	2.5700	5.1391	1.5363	6.4795		7.7027	1.5348	4.2307	4.2307	2.7971	2.7971	5.2570	5.2570	2.1664	2.1664	6.6545	6.6545	1.1027	1.1027	8.6274	7.8240	7.8240	2.1918	2.1862	2.1862
C7	3.9408	5.1327	2.5636	6.4732	1.5348	7.7027		9.0217	4.2282	4.2282	5.2487	5.2487	2.7883	2.7883	6.6527	6.6527	2.1691	2.1691	7.7779	7.7779	1.0993	1.1003	1.1003	9.8859	9.1917	9.1917
C8	5.1327	3.9408	6.4732	2.5636	7.7027	1.5348	9.0217		5.2487	5.2487	4.2282	4.2282	6.6527	6.6527	2.7883	2.7883	7.7779	7.7779	2.1691	2.1691	9.8859	9.1917	9.1917	1.0993	1.1003	1.1003
H9	1.1035	2.1663	2.1663	2.7959	2.7971	4.2307	4.2282	5.2487		1.7630	2.5207	3.0761	3.0766	2.5214	3.1163	2.5697	2.5676	3.1144	4.4201	4.7586	4.9124	4.7905	4.4519	6.2325	5.4693	5.1754
H10	1.1035	2.1663	2.1663	2.7959	2.7971	4.2307	4.2282	5.2487	1.7630		3.0761	2.5207	2.5214	3.0766	2.5697	3.1163	3.1144	2.5676	4.7586	4.4201	4.9124	4.4519	4.7905	6.2325	5.1754	5.4693
H11	2.1663	1.1035	2.7959	2.1663	4.2307	2.7971	5.2487	4.2282	2.5207	3.0761		1.7630	3.1163	2.5697	3.0766	2.5214	4.4201	4.7586	2.5676	3.1144	6.2325	5.4693	5.1754	4.9124	4.7905	4.4519
H12	2.1663	1.1035	2.7959	2.1663	4.2307	2.7971	5.2487	4.2282	3.0761	2.5207	1.7630		2.5697	3.1163	2.5214	3.0766	4.7586	4.4201	3.1144	2.5676	6.2325	5.1754	5.4693	4.9124	4.4519	4.7905
H13	2.1668	2.7968	1.1036	4.2307	2.1664	5.2570	2.7883	6.6527	3.0766	2.5214	3.1163	2.5697		1.7630	4.4235	4.7619	3.0744	2.5189	5.4313	5.1373	3.7988	2.6057	3.1493	7.4264	6.8133	7.0392
H14	2.1668	2.7968	1.1036	4.2307	2.1664	5.2570	2.7883	6.6527	2.5214	3.0766	2.5697	3.1163	1.7630		4.7619	4.4235	2.5189	3.0744	5.1373	5.4313	3.7988	3.1493	2.6057	7.4264	7.0392	6.8133
H15	2.7968	2.1668	4.2307	1.1036	5.2570	2.1664	6.6527	2.7883	3.1163	2.5697	3.0766	2.5214	4.4235	4.7619		1.7630	5.4313	5.1373	3.0744	2.5189	7.4264	6.8133	7.0392	3.7988	2.6057	3.1493
H16	2.7968	2.1668	4.2307	1.1036	5.2570	2.1664	6.6527	2.7883	2.5697	3.1163	2.5214	3.0766	4.7619	4.4235	1.7630		5.1373	5.4313	2.5189	3.0744	7.4264	7.0392	6.8133	3.7988	3.1493	2.6057
H17	2.7942	4.2282	2.1645	5.2536	1.1027	6.6545	2.1691	7.7779	2.5676	3.1144	4.4201	4.7586	3.0744	2.5189	5.4313	5.1373		1.7623	6.7754	7.0009	2.5151	3.0909	2.5350	8.7421	7.9424	7.7430
H18	2.7942	4.2282	2.1645	5.2536	1.1027	6.6545	2.1691	7.7779	3.1144	2.5676	4.7586	4.4201	2.5189	3.0744	5.1373	5.4313	1.7623		7.0009	6.7754	2.5151	2.5350	3.0909	8.7421	7.7430	7.9424
H19	4.2282	2.7942	5.2536	2.1645	6.6545	1.1027	7.7779	2.1691	4.4201	4.7586	2.5676	3.1144	5.4313	5.1373	3.0744	2.5189	6.7754	7.0009		1.7623	8.7421	7.9424	7.7430	2.5151	3.0909	2.5350
H20	4.2282	2.7942	5.2536	2.1645	6.6545	1.1027	7.7779	2.1691	4.7586	4.4201	3.1144	2.5676	5.1373	5.4313	2.5189	3.0744	7.0009	6.7754	1.7623		8.7421	7.7430	7.9424	2.5151	2.5350	3.0909
H21	4.7557	6.0668	3.5209	7.3230	2.1918	8.6274	1.0993	9.8859	4.9124	4.9124	6.2325	6.2325	3.7988	3.7988	7.4264	7.4264	2.5151	2.5151	8.7421	8.7421		1.7767	1.7767	10.7930	10.0045	10.0045
H22	4.2632	5.2921	2.8309	6.6908	2.1862	7.8240	1.1003	9.1917	4.7905	4.4519	5.4693	5.1754	2.6057	3.1493	6.8133	7.0392	3.0909	2.5350	7.9424	7.7430	1.7767		1.7746	10.0045	9.3196	9.4870
H23	4.2632	5.2921	2.8309	6.6908	2.1862	7.8240	1.1003	9.1917	4.4519	4.7905	5.1754	5.4693	3.1493	2.6057	7.0392	6.8133	2.5350	3.0909	7.7430	7.9424	1.7767	1.7746		10.0045	9.4870	9.3196
H24	6.0668	4.7557	7.3230	3.5209	8.6274	2.1918	9.8859	1.0993	6.2325	6.2325	4.9124	4.9124	7.4264	7.4264	3.7988	3.7988	8.7421	8.7421	2.5151	2.5151	10.7930	10.0045	10.0045		1.7767	1.7767
H25	5.2921	4.2632	6.6908	2.8309	7.8240	2.1862	9.1917	1.1003	5.4693	5.1754	4.7905	4.4519	6.8133	7.0392	2.6057	3.1493	7.9424	7.7430	3.0909	2.5350	10.0045	9.3196	9.4870	1.7767		1.7746
H26	5.2921	4.2632	6.6908	2.8309	7.8240	2.1862	9.1917	1.1003	5.1754	5.4693	4.4519	4.7905	7.0392	6.8133	3.1493	2.6057	7.7430	7.9424	2.5350	3.0909	10.0045	9.4870	9.3196	1.7767	1.7746

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	114.469		C1	C2	H11	108.958
C1	C2	H12	108.958		C1	C3	C5	114.466
C1	C3	H13	109.035		C1	C3	H14	109.035
C2	C1	C3	114.469		C2	C1	H9	108.958
C2	C1	H10	108.958		C2	C4	C6	114.466
C2	C4	H15	109.035		C2	C4	H16	109.035
C3	C1	H9	108.977		C3	C1	H10	108.977
C3	C5	C7	113.932		C3	C5	H17	108.820
C3	C5	H18	108.820		C4	C2	H11	108.977
C4	C2	H12	108.977		C4	C6	C8	113.932
C4	C6	H19	108.820		C4	C6	H20	108.820
C5	C3	H13	108.911		C5	C3	H14	108.911
C5	C7	H21	112.115		C5	C7	H22	111.104
C5	C7	H23	111.104		C6	C4	H15	108.911
C6	C4	H16	108.911		C6	C8	H24	112.115
C6	C8	H25	111.104		C6	C8	H26	111.104
C7	C5	H17	109.439		C7	C5	H18	109.439
C8	C6	H19	109.439		C8	C6	H20	109.439
H9	C1	H10	106.179		H11	C2	H12	106.179
H13	C3	H14	106.157		H15	C4	H16	106.157
H17	C5	H18	106.096		H19	C6	H20	106.096
H21	C7	H22	107.473		H21	C7	H23	107.473
H22	C7	H23	107.347		H24	C8	H25	107.473
H24	C8	H26	107.473		H25	C8	H26	107.347

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.201
2	C	-0.201
3	C	-0.280
4	C	-0.280
5	C	-0.143
6	C	-0.143
7	C	-0.687
8	C	-0.687
9	H	0.143
10	H	0.143
11	H	0.143
12	H	0.143
13	H	0.142
14	H	0.142
15	H	0.142
16	H	0.142
17	H	0.145
18	H	0.145
19	H	0.145
20	H	0.145
21	H	0.151
22	H	0.151
23	H	0.151
24	H	0.151
25	H	0.151
26	H	0.151

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 -57.493 0.577 0.000 y 0.577 -56.601 0.000 z 0.000 0.000 -54.650

Traceless   x y z x -1.867 0.577 0.000 y 0.577 -0.530 0.000 z 0.000 0.000 2.397

Polar 3z2-r2 4.793 x2-y2 -0.891 xy 0.577 xz 0.000 yz 0.000

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

	x	y	z
x	15.447	-2.309	0.000
y	-2.309	16.757	0.000
z	0.000	0.000	12.524

<r²> (average value of r²) Ų

<r2>	688.403
(<r2>)1/2	26.237