All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-315.364586
Energy at 298.15K	-315.383974
HF Energy	-315.364586
Nuclear repulsion energy	374.811985

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 HSEh1PBE/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	3135	2993	0.00
2	Ag	3050	2912	0.00
3	Ag	3042	2904	0.00
4	Ag	3027	2890	0.00
5	Ag	3026	2889	0.00
6	Ag	1509	1441	0.00
7	Ag	1497	1430	0.00
8	Ag	1489	1422	0.00
9	Ag	1485	1417	0.00
10	Ag	1418	1354	0.00
11	Ag	1414	1350	0.00
12	Ag	1387	1324	0.00
13	Ag	1296	1238	0.00
14	Ag	1166	1114	0.00
15	Ag	1098	1049	0.00
16	Ag	1082	1033	0.00
17	Ag	1024	977	0.00
18	Ag	918	876	0.00
19	Ag	472	450	0.00
20	Ag	278	266	0.00
21	Ag	195	186	0.00
22	Au	3128	2986	115.48
23	Au	3096	2956	140.83
24	Au	3078	2939	0.31
25	Au	3057	2918	0.32
26	Au	1500	1432	19.18
27	Au	1339	1278	0.77
28	Au	1318	1259	0.53
29	Au	1234	1178	0.00
30	Au	1039	992	0.27
31	Au	880	840	0.90
32	Au	755	721	1.38
33	Au	732	699	5.67
34	Au	245	234	0.00
35	Au	162	155	0.00
36	Au	71	68	0.00
37	Au	48	45	0.00
38	Bg	3128	2986	0.00
39	Bg	3088	2949	0.00
40	Bg	3066	2928	0.00
41	Bg	3052	2914	0.00
42	Bg	1500	1432	0.00
43	Bg	1340	1279	0.00
44	Bg	1327	1267	0.00
45	Bg	1280	1222	0.00
46	Bg	1203	1149	0.00
47	Bg	963	920	0.00
48	Bg	805	769	0.00
49	Bg	735	702	0.00
50	Bg	248	237	0.00
51	Bg	138	131	0.00
52	Bg	111	106	0.00
53	Bu	3135	2993	78.52
54	Bu	3050	2912	93.90
55	Bu	3043	2906	163.88
56	Bu	3034	2897	24.74
57	Bu	3024	2887	2.30
58	Bu	1513	1444	16.94
59	Bu	1504	1436	2.50
60	Bu	1491	1424	1.27
61	Bu	1484	1417	0.02
62	Bu	1415	1351	8.56
63	Bu	1410	1347	1.38
64	Bu	1346	1285	0.94
65	Bu	1245	1189	0.50
66	Bu	1109	1059	6.16
67	Bu	1092	1043	1.23
68	Bu	1042	995	0.57
69	Bu	900	860	4.15
70	Bu	474	452	0.12
71	Bu	337	322	0.02
72	Bu	81	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54198.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 51748.7 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 HSEh1PBE/6-31+G**

A	B	C
0.35900	0.01636	0.01602

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.763	0.000
C2	-0.002	-0.763	0.000
C3	-1.395	1.375	0.000
C4	1.395	-1.375	0.000
C5	-1.395	2.901	0.000
C6	1.395	-2.901	0.000
C7	-2.796	3.500	0.000
C8	2.796	-3.500	0.000
H9	0.557	1.124	0.878
H10	0.557	1.124	-0.878
H11	-0.557	-1.124	0.878
H12	-0.557	-1.124	-0.878
H13	-1.950	1.014	-0.878
H14	-1.950	1.014	0.878
H15	1.950	-1.014	-0.878
H16	1.950	-1.014	0.878
H17	-0.840	3.262	0.877
H18	-0.840	3.262	-0.877
H19	0.840	-3.262	0.877
H20	0.840	-3.262	-0.877
H21	-2.767	4.595	0.000
H22	-3.362	3.183	-0.884
H23	-3.362	3.183	0.884
H24	2.767	-4.595	0.000
H25	3.362	-3.183	-0.884
H26	3.362	-3.183	0.884

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		1.5255	1.5253	2.5516	2.5540	3.9194	3.9145	5.0969	1.0998	1.0998	2.1551	2.1551	2.1554	2.1554	2.7788	2.7788	2.7791	2.7791	4.2032	4.2032	4.7278	4.2372	4.2372	6.0288	5.2570	5.2570
C2	1.5255		2.5516	1.5253	3.9194	2.5540	5.0969	3.9145	2.1551	2.1551	1.0998	1.0998	2.7788	2.7788	2.1554	2.1554	4.2032	4.2032	2.7791	2.7791	6.0288	5.2570	5.2570	4.7278	4.2372	4.2372
C3	1.5253	2.5516		3.9175	1.5256	5.1056	2.5454	6.4290	2.1550	2.1550	2.7784	2.7784	1.0999	1.0999	4.2033	4.2033	2.1529	2.1529	5.2216	5.2216	3.4997	2.8138	2.8138	7.2774	6.6470	6.6470
C4	2.5516	1.5253	3.9175		5.1056	1.5256	6.4290	2.5454	2.7784	2.7784	2.1550	2.1550	4.2033	4.2033	1.0999	1.0999	5.2216	5.2216	2.1529	2.1529	7.2774	6.6470	6.6470	3.4997	2.8138	2.8138
C5	2.5540	3.9194	1.5256	5.1056		6.4376	1.5239	7.6509	2.7817	2.7817	4.2040	4.2040	2.1542	2.1542	5.2234	5.2234	1.0987	1.0987	6.6136	6.6136	2.1799	2.1746	2.1746	8.5735	7.7729	7.7729
C6	3.9194	2.5540	5.1056	1.5256	6.4376		7.6509	1.5239	4.2040	4.2040	2.7817	2.7817	5.2234	5.2234	2.1542	2.1542	6.6136	6.6136	1.0987	1.0987	8.5735	7.7729	7.7729	2.1799	2.1746	2.1746
C7	3.9145	5.0969	2.5454	6.4290	1.5239	7.6509		8.9597	4.2024	4.2024	5.2123	5.2123	2.7692	2.7692	6.6086	6.6086	2.1566	2.1566	7.7274	7.7274	1.0949	1.0961	1.0961	9.8221	9.1303	9.1303
C8	5.0969	3.9145	6.4290	2.5454	7.6509	1.5239	8.9597		5.2123	5.2123	4.2024	4.2024	6.6086	6.6086	2.7692	2.7692	7.7274	7.7274	2.1566	2.1566	9.8221	9.1303	9.1303	1.0949	1.0961	1.0961
H9	1.0998	2.1551	2.1550	2.7784	2.7817	4.2040	4.2024	5.2123		1.7561	2.5093	3.0628	3.0631	2.5099	3.0975	2.5517	2.5536	3.0988	4.3948	4.7324	4.8852	4.7644	4.4268	6.1936	5.4333	5.1398
H10	1.0998	2.1551	2.1550	2.7784	2.7817	4.2040	4.2024	5.2123	1.7561		3.0628	2.5093	2.5099	3.0631	2.5517	3.0975	3.0988	2.5536	4.7324	4.3948	4.8852	4.4268	4.7644	6.1936	5.1398	5.4333
H11	2.1551	1.0998	2.7784	2.1550	4.2040	2.7817	5.2123	4.2024	2.5093	3.0628		1.7561	3.0975	2.5517	3.0631	2.5099	4.3948	4.7324	2.5536	3.0988	6.1936	5.4333	5.1398	4.8852	4.7644	4.4268
H12	2.1551	1.0998	2.7784	2.1550	4.2040	2.7817	5.2123	4.2024	3.0628	2.5093	1.7561		2.5517	3.0975	2.5099	3.0631	4.7324	4.3948	3.0988	2.5536	6.1936	5.1398	5.4333	4.8852	4.4268	4.7644
H13	2.1554	2.7788	1.0999	4.2033	2.1542	5.2234	2.7692	6.6086	3.0631	2.5099	3.0975	2.5517		1.7557	4.3960	4.7337	3.0603	2.5069	5.3987	5.1054	3.7764	2.5880	3.1306	7.3809	6.7698	6.9952
H14	2.1554	2.7788	1.0999	4.2033	2.1542	5.2234	2.7692	6.6086	2.5099	3.0631	2.5517	3.0975	1.7557		4.7337	4.3960	2.5069	3.0603	5.1054	5.3987	3.7764	3.1306	2.5880	7.3809	6.9952	6.7698
H15	2.7788	2.1554	4.2033	1.0999	5.2234	2.1542	6.6086	2.7692	3.0975	2.5517	3.0631	2.5099	4.3960	4.7337		1.7557	5.3987	5.1054	3.0603	2.5069	7.3809	6.7698	6.9952	3.7764	2.5880	3.1306
H16	2.7788	2.1554	4.2033	1.0999	5.2234	2.1542	6.6086	2.7692	2.5517	3.0975	2.5099	3.0631	4.7337	4.3960	1.7557		5.1054	5.3987	2.5069	3.0603	7.3809	6.9952	6.7698	3.7764	3.1306	2.5880
H17	2.7791	4.2032	2.1529	5.2216	1.0987	6.6136	2.1566	7.7274	2.5536	3.0988	4.3948	4.7324	3.0603	2.5069	5.3987	5.1054		1.7546	6.7360	6.9608	2.5018	3.0764	2.5226	8.6892	7.8923	7.6934
H18	2.7791	4.2032	2.1529	5.2216	1.0987	6.6136	2.1566	7.7274	3.0988	2.5536	4.7324	4.3948	2.5069	3.0603	5.1054	5.3987	1.7546		6.9608	6.7360	2.5018	2.5226	3.0764	8.6892	7.6934	7.8923
H19	4.2032	2.7791	5.2216	2.1529	6.6136	1.0987	7.7274	2.1566	4.3948	4.7324	2.5536	3.0988	5.3987	5.1054	3.0603	2.5069	6.7360	6.9608		1.7546	8.6892	7.8923	7.6934	2.5018	3.0764	2.5226
H20	4.2032	2.7791	5.2216	2.1529	6.6136	1.0987	7.7274	2.1566	4.7324	4.3948	3.0988	2.5536	5.1054	5.3987	2.5069	3.0603	6.9608	6.7360	1.7546		8.6892	7.6934	7.8923	2.5018	2.5226	3.0764
H21	4.7278	6.0288	3.4997	7.2774	2.1799	8.5735	1.0949	9.8221	4.8852	4.8852	6.1936	6.1936	3.7764	3.7764	7.3809	7.3809	2.5018	2.5018	8.6892	8.6892		1.7685	1.7685	10.7271	9.9415	9.9415
H22	4.2372	5.2570	2.8138	6.6470	2.1746	7.7729	1.0961	9.1303	4.7644	4.4268	5.4333	5.1398	2.5880	3.1306	6.7698	6.9952	3.0764	2.5226	7.8923	7.6934	1.7685		1.7671	9.9415	9.2591	9.4262
H23	4.2372	5.2570	2.8138	6.6470	2.1746	7.7729	1.0961	9.1303	4.4268	4.7644	5.1398	5.4333	3.1306	2.5880	6.9952	6.7698	2.5226	3.0764	7.6934	7.8923	1.7685	1.7671		9.9415	9.4262	9.2591
H24	6.0288	4.7278	7.2774	3.4997	8.5735	2.1799	9.8221	1.0949	6.1936	6.1936	4.8852	4.8852	7.3809	7.3809	3.7764	3.7764	8.6892	8.6892	2.5018	2.5018	10.7271	9.9415	9.9415		1.7685	1.7685
H25	5.2570	4.2372	6.6470	2.8138	7.7729	2.1746	9.1303	1.0961	5.4333	5.1398	4.7644	4.4268	6.7698	6.9952	2.5880	3.1306	7.8923	7.6934	3.0764	2.5226	9.9415	9.2591	9.4262	1.7685		1.7671
H26	5.2570	4.2372	6.6470	2.8138	7.7729	2.1746	9.1303	1.0961	5.1398	5.4333	4.4268	4.7644	6.9952	6.7698	3.1306	2.5880	7.6934	7.8923	2.5226	3.0764	9.9415	9.4262	9.2591	1.7685	1.7671

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.513		C1	C2	H11	109.271
C1	C2	H12	109.271		C1	C3	C5	113.675
C1	C3	H13	109.301		C1	C3	H14	109.301
C2	C1	C3	113.513		C2	C1	H9	109.271
C2	C1	H10	109.271		C2	C4	C6	113.675
C2	C4	H15	109.301		C2	C4	H16	109.301
C3	C1	H9	109.282		C3	C1	H10	109.282
C3	C5	C7	113.162		C3	C5	H17	109.161
C3	C5	H18	109.161		C4	C2	H11	109.282
C4	C2	H12	109.282		C4	C6	C8	113.162
C4	C6	H19	109.161		C4	C6	H20	109.161
C5	C3	H13	109.187		C5	C3	H14	109.187
C5	C7	H21	111.639		C5	C7	H22	111.145
C5	C7	H23	111.145		C6	C4	H15	109.187
C6	C4	H16	109.187		C6	C8	H24	111.639
C6	C8	H25	111.145		C6	C8	H26	111.145
C7	C5	H17	109.567		C7	C5	H18	109.567
C8	C6	H19	109.567		C8	C6	H20	109.567
H9	C1	H10	105.946		H11	C2	H12	105.946
H13	C3	H14	105.899		H15	C4	H16	105.899
H17	C5	H18	105.969		H19	C6	H20	105.969
H21	C7	H22	107.642		H21	C7	H23	107.642
H22	C7	H23	107.429		H24	C8	H25	107.642
H24	C8	H26	107.642		H25	C8	H26	107.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.248
2	C	-0.248
3	C	-0.314
4	C	-0.314
5	C	-0.180
6	C	-0.180
7	C	-0.695
8	C	-0.695
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.158
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157
17	H	0.159
18	H	0.159
19	H	0.159
20	H	0.159
21	H	0.164
22	H	0.163
23	H	0.163
24	H	0.164
25	H	0.163
26	H	0.163

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 -56.985 0.454 0.000 y 0.454 -56.047 0.000 z 0.000 0.000 -54.340

Traceless   x y z x -1.792 0.454 0.000 y 0.454 -0.384 0.000 z 0.000 0.000 2.176

Polar 3z2-r2 4.353 x2-y2 -0.938 xy 0.454 xz 0.000 yz 0.000

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

	x	y	z
x	14.752	-2.096	0.000
y	-2.096	15.964	0.000
z	0.000	0.000	12.172

<r²> (average value of r²) Ų

<r2>	679.651
(<r2>)1/2	26.070