All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-315.727425
Energy at 298.15K
HF Energy	-315.727425
Nuclear repulsion energy	375.680947

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 wB97X-D/cc-pVTZ

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	3124	2987	0.00
2	Ag	3044	2910	0.00
3	Ag	3042	2908	0.00
4	Ag	3028	2894	0.00
5	Ag	3026	2892	0.00
6	Ag	1515	1448	0.00
7	Ag	1502	1435	0.00
8	Ag	1496	1431	0.00
9	Ag	1493	1427	0.00
10	Ag	1420	1357	0.00
11	Ag	1414	1352	0.00
12	Ag	1392	1330	0.00
13	Ag	1305	1248	0.00
14	Ag	1167	1116	0.00
15	Ag	1091	1043	0.00
16	Ag	1075	1028	0.00
17	Ag	1019	975	0.00
18	Ag	915	874	0.00
19	Ag	477	456	0.00
20	Ag	279	267	0.00
21	Ag	194	185	0.00
22	Au	3114	2977	137.67
23	Au	3090	2954	121.86
24	Au	3072	2937	0.08
25	Au	3051	2917	0.40
26	Au	1499	1433	14.96
27	Au	1344	1285	0.62
28	Au	1323	1265	0.37
29	Au	1239	1185	0.00
30	Au	1045	999	0.21
31	Au	888	849	0.73
32	Au	762	729	1.28
33	Au	739	706	6.00
34	Au	225	215	0.00
35	Au	147	140	0.00
36	Au	48	46	0.00
37	Au	30i	29i	0.01
38	Bg	3114	2977	0.00
39	Bg	3082	2946	0.00
40	Bg	3061	2926	0.00
41	Bg	3046	2912	0.00
42	Bg	1499	1433	0.00
43	Bg	1346	1287	0.00
44	Bg	1331	1272	0.00
45	Bg	1285	1228	0.00
46	Bg	1210	1157	0.00
47	Bg	971	928	0.00
48	Bg	812	776	0.00
49	Bg	742	709	0.00
50	Bg	230	220	0.00
51	Bg	129	123	0.00
52	Bg	91	87	0.00
53	Bu	3124	2987	80.11
54	Bu	3044	2910	158.05
55	Bu	3043	2909	78.13
56	Bu	3034	2901	29.13
57	Bu	3024	2891	2.30
58	Bu	1519	1452	15.04
59	Bu	1508	1442	2.10
60	Bu	1497	1431	1.88
61	Bu	1492	1427	0.05
62	Bu	1415	1353	6.34
63	Bu	1413	1351	1.35
64	Bu	1354	1294	0.88
65	Bu	1254	1199	0.72
66	Bu	1110	1061	5.12
67	Bu	1086	1039	0.36
68	Bu	1034	989	0.50
69	Bu	898	858	3.33
70	Bu	478	457	0.11
71	Bu	340	325	0.02
72	Bu	75	71	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54129.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 51747.7 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 wB97X-D/cc-pVTZ

A	B	C
0.36057	0.01643	0.01609

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	-0.000	-0.762	0.000
C3	-1.398	1.367	0.000
C4	1.398	-1.367	0.000
C5	-1.398	2.891	0.000
C6	1.398	-2.891	0.000
C7	-2.799	3.487	0.000
C8	2.799	-3.487	0.000
H9	0.550	1.123	0.875
H10	0.550	1.123	-0.875
H11	-0.550	-1.123	0.875
H12	-0.550	-1.123	-0.875
H13	-1.948	1.006	-0.875
H14	-1.948	1.006	0.875
H15	1.948	-1.006	-0.875
H16	1.948	-1.006	0.875
H17	-0.847	3.250	0.874
H18	-0.847	3.250	-0.874
H19	0.847	-3.250	0.874
H20	0.847	-3.250	-0.874
H21	-2.771	4.577	0.000
H22	-3.360	3.168	-0.881
H23	-3.360	3.168	0.881
H24	2.771	-4.577	0.000
H25	3.360	-3.168	-0.881
H26	3.360	-3.168	0.881

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		1.5236	1.5233	2.5466	2.5473	3.9112	3.9067	5.0877	1.0947	1.0947	2.1497	2.1497	2.1497	2.1497	2.7723	2.7723	2.7701	2.7701	4.1923	4.1923	4.7150	4.2252	4.2252	6.0145	5.2442	5.2442
C2	1.5236		2.5466	1.5233	3.9112	2.5473	5.0877	3.9067	2.1497	2.1497	1.0947	1.0947	2.7723	2.7723	2.1497	2.1497	4.1923	4.1923	2.7701	2.7701	6.0145	5.2442	5.2442	4.7150	4.2252	4.2252
C3	1.5233	2.5466		3.9103	1.5241	5.0939	2.5411	6.4167	2.1491	2.1491	2.7723	2.7723	1.0948	1.0948	4.1943	4.1943	2.1476	2.1476	5.2078	5.2078	3.4909	2.8048	2.8048	7.2597	6.6311	6.6311
C4	2.5466	1.5233	3.9103		5.0939	1.5241	6.4167	2.5411	2.7723	2.7723	2.1491	2.1491	4.1943	4.1943	1.0948	1.0948	5.2078	5.2078	2.1476	2.1476	7.2597	6.6311	6.6311	3.4909	2.8048	2.8048
C5	2.5473	3.9112	1.5241	5.0939		6.4227	1.5228	7.6349	2.7722	2.7722	4.1951	4.1951	2.1498	2.1498	5.2105	5.2105	1.0936	1.0936	6.5968	6.5968	2.1739	2.1683	2.1683	8.5524	7.7535	7.7535
C6	3.9112	2.5473	5.0939	1.5241	6.4227		7.6349	1.5228	4.1951	4.1951	2.7722	2.7722	5.2105	5.2105	2.1498	2.1498	6.5968	6.5968	1.0936	1.0936	8.5524	7.7535	7.7535	2.1739	2.1683	2.1683
C7	3.9067	5.0877	2.5411	6.4167	1.5228	7.6349		8.9427	4.1916	4.1916	5.2034	5.2034	2.7646	2.7646	6.5946	6.5946	2.1518	2.1518	7.7100	7.7100	1.0903	1.0916	1.0916	9.8001	9.1098	9.1098
C8	5.0877	3.9067	6.4167	2.5411	7.6349	1.5228	8.9427		5.2034	5.2034	4.1916	4.1916	6.5946	6.5946	2.7646	2.7646	7.7100	7.7100	2.1518	2.1518	9.8001	9.1098	9.1098	1.0903	1.0916	1.0916
H9	1.0947	2.1497	2.1491	2.7723	2.7722	4.1951	4.1916	5.2034		1.7498	2.5013	3.0525	3.0522	2.5009	3.0903	2.5473	2.5447	3.0879	4.3832	4.7193	4.8702	4.7484	4.4120	6.1793	5.4210	5.1288
H10	1.0947	2.1497	2.1491	2.7723	2.7722	4.1951	4.1916	5.2034	1.7498		3.0525	2.5013	2.5009	3.0522	2.5473	3.0903	3.0879	2.5447	4.7193	4.3832	4.8702	4.4120	4.7484	6.1793	5.1288	5.4210
H11	2.1497	1.0947	2.7723	2.1491	4.1951	2.7722	5.2034	4.1916	2.5013	3.0525		1.7498	3.0903	2.5473	3.0522	2.5009	4.3832	4.7193	2.5447	3.0879	6.1793	5.4210	5.1288	4.8702	4.7484	4.4120
H12	2.1497	1.0947	2.7723	2.1491	4.1951	2.7722	5.2034	4.1916	3.0525	2.5013	1.7498		2.5473	3.0903	2.5009	3.0522	4.7193	4.3832	3.0879	2.5447	6.1793	5.1288	5.4210	4.8702	4.4120	4.7484
H13	2.1497	2.7723	1.0948	4.1943	2.1498	5.2105	2.7646	6.5946	3.0522	2.5009	3.0903	2.5473		1.7497	4.3852	4.7214	3.0505	2.4992	5.3841	5.0920	3.7670	2.5815	3.1219	7.3621	6.7523	6.9767
H14	2.1497	2.7723	1.0948	4.1943	2.1498	5.2105	2.7646	6.5946	2.5009	3.0522	2.5473	3.0903	1.7497		4.7214	4.3852	2.4992	3.0505	5.0920	5.3841	3.7670	3.1219	2.5815	7.3621	6.9767	6.7523
H15	2.7723	2.1497	4.1943	1.0948	5.2105	2.1498	6.5946	2.7646	3.0903	2.5473	3.0522	2.5009	4.3852	4.7214		1.7497	5.3841	5.0920	3.0505	2.4992	7.3621	6.7523	6.9767	3.7670	2.5815	3.1219
H16	2.7723	2.1497	4.1943	1.0948	5.2105	2.1498	6.5946	2.7646	2.5473	3.0903	2.5009	3.0522	4.7214	4.3852	1.7497		5.0920	5.3841	2.4992	3.0505	7.3621	6.9767	6.7523	3.7670	3.1219	2.5815
H17	2.7701	4.1923	2.1476	5.2078	1.0936	6.5968	2.1518	7.7100	2.5447	3.0879	4.3832	4.7193	3.0505	2.4992	5.3841	5.0920		1.7485	6.7171	6.9409	2.4947	3.0657	2.5137	8.6665	7.8717	7.6735
H18	2.7701	4.1923	2.1476	5.2078	1.0936	6.5968	2.1518	7.7100	3.0879	2.5447	4.7193	4.3832	2.4992	3.0505	5.0920	5.3841	1.7485		6.9409	6.7171	2.4947	2.5137	3.0657	8.6665	7.6735	7.8717
H19	4.1923	2.7701	5.2078	2.1476	6.5968	1.0936	7.7100	2.1518	4.3832	4.7193	2.5447	3.0879	5.3841	5.0920	3.0505	2.4992	6.7171	6.9409		1.7485	8.6665	7.8717	7.6735	2.4947	3.0657	2.5137
H20	4.1923	2.7701	5.2078	2.1476	6.5968	1.0936	7.7100	2.1518	4.7193	4.3832	3.0879	2.5447	5.0920	5.3841	2.4992	3.0505	6.9409	6.7171	1.7485		8.6665	7.6735	7.8717	2.4947	2.5137	3.0657
H21	4.7150	6.0145	3.4909	7.2597	2.1739	8.5524	1.0903	9.8001	4.8702	4.8702	6.1793	6.1793	3.7670	3.7670	7.3621	7.3621	2.4947	2.4947	8.6665	8.6665		1.7629	1.7629	10.6999	9.9161	9.9161
H22	4.2252	5.2442	2.8048	6.6311	2.1683	7.7535	1.0916	9.1098	4.7484	4.4120	5.4210	5.1288	2.5815	3.1219	6.7523	6.9767	3.0657	2.5137	7.8717	7.6735	1.7629		1.7614	9.9161	9.2349	9.4014
H23	4.2252	5.2442	2.8048	6.6311	2.1683	7.7535	1.0916	9.1098	4.4120	4.7484	5.1288	5.4210	3.1219	2.5815	6.9767	6.7523	2.5137	3.0657	7.6735	7.8717	1.7629	1.7614		9.9161	9.4014	9.2349
H24	6.0145	4.7150	7.2597	3.4909	8.5524	2.1739	9.8001	1.0903	6.1793	6.1793	4.8702	4.8702	7.3621	7.3621	3.7670	3.7670	8.6665	8.6665	2.4947	2.4947	10.6999	9.9161	9.9161		1.7629	1.7629
H25	5.2442	4.2252	6.6311	2.8048	7.7535	2.1683	9.1098	1.0916	5.4210	5.1288	4.7484	4.4120	6.7523	6.9767	2.5815	3.1219	7.8717	7.6735	3.0657	2.5137	9.9161	9.2349	9.4014	1.7629		1.7614
H26	5.2442	4.2252	6.6311	2.8048	7.7535	2.1683	9.1098	1.0916	5.1288	5.4210	4.4120	4.7484	6.9767	6.7523	3.1219	2.5815	7.6735	7.8717	2.5137	3.0657	9.9161	9.4014	9.2349	1.7629	1.7614

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.399		C1	C2	H11	109.284
C1	C2	H12	109.284		C1	C3	C5	113.414
C1	C3	H13	109.290		C1	C3	H14	109.290
C2	C1	C3	113.399		C2	C1	H9	109.284
C2	C1	H10	109.284		C2	C4	C6	113.414
C2	C4	H15	109.290		C2	C4	H16	109.290
C3	C1	H9	109.254		C3	C1	H10	109.254
C3	C5	C7	113.020		C3	C5	H17	109.147
C3	C5	H18	109.147		C4	C2	H11	109.254
C4	C2	H12	109.254		C4	C6	C8	113.020
C4	C6	H19	109.147		C4	C6	H20	109.147
C5	C3	H13	109.249		C5	C3	H14	109.249
C5	C7	H21	111.518		C5	C7	H22	110.989
C5	C7	H23	110.989		C6	C4	H15	109.249
C6	C4	H16	109.249		C6	C8	H24	111.518
C6	C8	H25	110.989		C6	C8	H26	110.989
C7	C5	H17	109.569		C7	C5	H18	109.569
C8	C6	H19	109.569		C8	C6	H20	109.569
H9	C1	H10	106.107		H11	C2	H12	106.107
H13	C3	H14	106.087		H15	C4	H16	106.087
H17	C5	H18	106.156		H19	C6	H20	106.156
H21	C7	H22	107.800		H21	C7	H23	107.800
H22	C7	H23	107.574		H24	C8	H25	107.800
H24	C8	H26	107.800		H25	C8	H26	107.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.172
2	C	-0.172
3	C	-0.167
4	C	-0.167
5	C	-0.159
6	C	-0.159
7	C	-0.280
8	C	-0.280
9	H	0.087
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086
17	H	0.086
18	H	0.086
19	H	0.086
20	H	0.086
21	H	0.093
22	H	0.084
23	H	0.084
24	H	0.093
25	H	0.084
26	H	0.084

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 -56.594 0.544 0.000 y 0.544 -55.640 0.000 z 0.000 0.000 -53.834

Traceless   x y z x -1.857 0.544 0.000 y 0.544 -0.426 0.000 z 0.000 0.000 2.283

Polar 3z2-r2 4.566 x2-y2 -0.954 xy 0.544 xz 0.000 yz 0.000

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

	x	y	z
x	15.032	-2.368	0.000
y	-2.368	16.423	0.000
z	0.000	0.000	12.505

<r²> (average value of r²) Ų

<r2>	676.494
(<r2>)1/2	26.009