All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-315.839576
Energy at 298.15K	-315.858931
HF Energy	-315.839576
Nuclear repulsion energy	374.372797

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 B3LYP/Def2TZVPP

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	3086	2971	0.00
2	Ag	3022	2909	0.00
3	Ag	3011	2898	0.00
4	Ag	2997	2885	0.00
5	Ag	2995	2883	0.00
6	Ag	1513	1457	0.00
7	Ag	1499	1443	0.00
8	Ag	1490	1434	0.00
9	Ag	1487	1431	0.00
10	Ag	1415	1362	0.00
11	Ag	1402	1349	0.00
12	Ag	1390	1338	0.00
13	Ag	1310	1261	0.00
14	Ag	1156	1113	0.00
15	Ag	1074	1033	0.00
16	Ag	1054	1014	0.00
17	Ag	1005	968	0.00
18	Ag	905	871	0.00
19	Ag	470	453	0.00
20	Ag	274	263	0.00
21	Ag	195	188	0.00
22	Au	3081	2966	137.96
23	Au	3054	2940	124.37
24	Au	3033	2920	1.15
25	Au	3012	2900	0.12
26	Au	1500	1444	13.76
27	Au	1342	1291	0.58
28	Au	1321	1271	0.40
29	Au	1239	1193	0.00
30	Au	1046	1007	0.17
31	Au	884	851	0.60
32	Au	758	729	1.11
33	Au	733	705	5.62
34	Au	240	231	0.00
35	Au	160	154	0.00
36	Au	71	68	0.01
37	Au	47	45	0.01
38	Bg	3081	2966	0.00
39	Bg	3045	2931	0.00
40	Bg	3022	2909	0.00
41	Bg	3009	2897	0.00
42	Bg	1500	1444	0.00
43	Bg	1341	1291	0.00
44	Bg	1333	1283	0.00
45	Bg	1284	1236	0.00
46	Bg	1208	1163	0.00
47	Bg	968	932	0.00
48	Bg	808	778	0.00
49	Bg	737	709	0.00
50	Bg	243	234	0.00
51	Bg	135	130	0.00
52	Bg	109	105	0.00
53	Bu	3086	2971	85.93
54	Bu	3022	2909	100.40
55	Bu	3014	2901	157.39
56	Bu	3004	2892	4.52
57	Bu	2994	2882	1.48
58	Bu	1518	1461	12.17
59	Bu	1506	1450	2.17
60	Bu	1493	1438	1.16
61	Bu	1486	1430	0.08
62	Bu	1415	1362	3.16
63	Bu	1403	1351	2.52
64	Bu	1356	1305	1.66
65	Bu	1259	1212	1.78
66	Bu	1102	1061	4.34
67	Bu	1069	1029	0.19
68	Bu	1012	975	0.52
69	Bu	890	857	2.66
70	Bu	469	452	0.14
71	Bu	337	324	0.02
72	Bu	82	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53803.8 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 51791.6 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 B3LYP/Def2TZVPP

A	B	C
0.36053	0.01627	0.01593

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.766	0.000
C2	0.000	-0.766	0.000
C3	-1.394	1.400	0.000
C4	1.394	-1.400	0.000
C5	-1.394	2.930	0.000
C6	1.394	-2.930	0.000
C7	-2.789	3.551	0.000
C8	2.789	-3.551	0.000
H9	0.554	1.122	0.878
H10	0.554	1.122	-0.878
H11	-0.554	-1.122	0.878
H12	-0.554	-1.122	-0.878
H13	-1.949	1.045	-0.878
H14	-1.949	1.045	0.878
H15	1.949	-1.045	-0.878
H16	1.949	-1.045	0.878
H17	-0.838	3.285	0.877
H18	-0.838	3.285	-0.877
H19	0.838	-3.285	0.877
H20	0.838	-3.285	-0.877
H21	-2.753	4.644	0.000
H22	-3.359	3.242	-0.881
H23	-3.359	3.242	0.881
H24	2.753	-4.644	0.000
H25	3.359	-3.242	-0.881
H26	3.359	-3.242	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		1.5312	1.5311	2.5756	2.5745	3.9501	3.9415	5.1392	1.0971	1.0971	2.1538	2.1538	2.1551	2.1551	2.8013	2.8013	2.7960	2.7960	4.2282	4.2282	4.7556	4.2647	4.2647	6.0695	5.3027	5.3027
C2	1.5312		2.5756	1.5311	3.9501	2.5745	5.1392	3.9415	2.1538	2.1538	1.0971	1.0971	2.8013	2.8013	2.1551	2.1551	4.2282	4.2282	2.7960	2.7960	6.0695	5.3027	5.3027	4.7556	4.2647	4.2647
C3	1.5311	2.5756		3.9512	1.5301	5.1501	2.5636	6.4814	2.1539	2.1539	2.7995	2.7995	1.0974	1.0974	4.2333	4.2333	2.1515	2.1515	5.2631	5.2631	3.5166	2.8336	2.8336	7.3296	6.7016	6.7016
C4	2.5756	1.5311	3.9512		5.1501	1.5301	6.4814	2.5636	2.7995	2.7995	2.1539	2.1539	4.2333	4.2333	1.0974	1.0974	5.2631	5.2631	2.1515	2.1515	7.3296	6.7016	6.7016	3.5166	2.8336	2.8336
C5	2.5745	3.9501	1.5301	5.1501		6.4898	1.5273	7.7137	2.7987	2.7987	4.2304	4.2304	2.1523	2.1523	5.2674	5.2674	1.0968	1.0968	6.6617	6.6617	2.1869	2.1761	2.1761	8.6348	7.8395	7.8395
C6	3.9501	2.5745	5.1501	1.5301	6.4898		7.7137	1.5273	4.2304	4.2304	2.7987	2.7987	5.2674	5.2674	2.1523	2.1523	6.6617	6.6617	1.0968	1.0968	8.6348	7.8395	7.8395	2.1869	2.1761	2.1761
C7	3.9415	5.1392	2.5636	6.4814	1.5273	7.7137		9.0305	4.2242	4.2242	5.2537	5.2537	2.7847	2.7847	6.6588	6.6588	2.1556	2.1556	7.7879	7.7879	1.0935	1.0938	1.0938	9.8925	9.2040	9.2040
C8	5.1392	3.9415	6.4814	2.5636	7.7137	1.5273	9.0305		5.2537	5.2537	4.2242	4.2242	6.6588	6.6588	2.7847	2.7847	7.7879	7.7879	2.1556	2.1556	9.8925	9.2040	9.2040	1.0935	1.0938	1.0938
H9	1.0971	2.1538	2.1539	2.7995	2.7987	4.2304	4.2242	5.2537		1.7551	2.5020	3.0562	3.0573	2.5033	3.1181	2.5772	2.5720	3.1133	4.4159	4.7516	4.9097	4.7848	4.4498	6.2328	5.4776	5.1876
H10	1.0971	2.1538	2.1539	2.7995	2.7987	4.2304	4.2242	5.2537	1.7551		3.0562	2.5020	2.5033	3.0573	2.5772	3.1181	3.1133	2.5720	4.7516	4.4159	4.9097	4.4498	4.7848	6.2328	5.1876	5.4776
H11	2.1538	1.0971	2.7995	2.1539	4.2304	2.7987	5.2537	4.2242	2.5020	3.0562		1.7551	3.1181	2.5772	3.0573	2.5033	4.4159	4.7516	2.5720	3.1133	6.2328	5.4776	5.1876	4.9097	4.7848	4.4498
H12	2.1538	1.0971	2.7995	2.1539	4.2304	2.7987	5.2537	4.2242	3.0562	2.5020	1.7551		2.5772	3.1181	2.5033	3.0573	4.7516	4.4159	3.1133	2.5720	6.2328	5.1876	5.4776	4.9097	4.4498	4.7848
H13	2.1551	2.8013	1.0974	4.2333	2.1523	5.2674	2.7847	6.6588	3.0573	2.5033	3.1181	2.5772		1.7553	4.4224	4.7580	3.0541	2.4999	5.4399	5.1492	3.7902	2.6103	3.1476	7.4321	6.8225	7.0456
H14	2.1551	2.8013	1.0974	4.2333	2.1523	5.2674	2.7847	6.6588	2.5033	3.0573	2.5772	3.1181	1.7553		4.7580	4.4224	2.4999	3.0541	5.1492	5.4399	3.7902	3.1476	2.6103	7.4321	7.0456	6.8225
H15	2.8013	2.1551	4.2333	1.0974	5.2674	2.1523	6.6588	2.7847	3.1181	2.5772	3.0573	2.5033	4.4224	4.7580		1.7553	5.4399	5.1492	3.0541	2.4999	7.4321	6.8225	7.0456	3.7902	2.6103	3.1476
H16	2.8013	2.1551	4.2333	1.0974	5.2674	2.1523	6.6588	2.7847	2.5772	3.1181	2.5033	3.0573	4.7580	4.4224	1.7553		5.1492	5.4399	2.4999	3.0541	7.4321	7.0456	6.8225	3.7902	3.1476	2.6103
H17	2.7960	4.2282	2.1515	5.2631	1.0968	6.6617	2.1556	7.7879	2.5720	3.1133	4.4159	4.7516	3.0541	2.4999	5.4399	5.1492		1.7535	6.7802	7.0032	2.5063	3.0735	2.5211	8.7478	7.9562	7.7596
H18	2.7960	4.2282	2.1515	5.2631	1.0968	6.6617	2.1556	7.7879	3.1133	2.5720	4.7516	4.4159	2.4999	3.0541	5.1492	5.4399	1.7535		7.0032	6.7802	2.5063	2.5211	3.0735	8.7478	7.7596	7.9562
H19	4.2282	2.7960	5.2631	2.1515	6.6617	1.0968	7.7879	2.1556	4.4159	4.7516	2.5720	3.1133	5.4399	5.1492	3.0541	2.4999	6.7802	7.0032		1.7535	8.7478	7.9562	7.7596	2.5063	3.0735	2.5211
H20	4.2282	2.7960	5.2631	2.1515	6.6617	1.0968	7.7879	2.1556	4.7516	4.4159	3.1133	2.5720	5.1492	5.4399	2.4999	3.0541	7.0032	6.7802	1.7535		8.7478	7.7596	7.9562	2.5063	2.5211	3.0735
H21	4.7556	6.0695	3.5166	7.3296	2.1869	8.6348	1.0935	9.8925	4.9097	4.9097	6.2328	6.2328	3.7902	3.7902	7.4321	7.4321	2.5063	2.5063	8.7478	8.7478		1.7631	1.7631	10.7966	10.0154	10.0154
H22	4.2647	5.3027	2.8336	6.7016	2.1761	7.8395	1.0938	9.2040	4.7848	4.4498	5.4776	5.1876	2.6103	3.1476	6.8225	7.0456	3.0735	2.5211	7.9562	7.7596	1.7631		1.7625	10.0154	9.3361	9.5010
H23	4.2647	5.3027	2.8336	6.7016	2.1761	7.8395	1.0938	9.2040	4.4498	4.7848	5.1876	5.4776	3.1476	2.6103	7.0456	6.8225	2.5211	3.0735	7.7596	7.9562	1.7631	1.7625		10.0154	9.5010	9.3361
H24	6.0695	4.7556	7.3296	3.5166	8.6348	2.1869	9.8925	1.0935	6.2328	6.2328	4.9097	4.9097	7.4321	7.4321	3.7902	3.7902	8.7478	8.7478	2.5063	2.5063	10.7966	10.0154	10.0154		1.7631	1.7631
H25	5.3027	4.2647	6.7016	2.8336	7.8395	2.1761	9.2040	1.0938	5.4776	5.1876	4.7848	4.4498	6.8225	7.0456	2.6103	3.1476	7.9562	7.7596	3.0735	2.5211	10.0154	9.3361	9.5010	1.7631		1.7625
H26	5.3027	4.2647	6.7016	2.8336	7.8395	2.1761	9.2040	1.0938	5.1876	5.4776	4.4498	4.7848	7.0456	6.8225	3.1476	2.6103	7.7596	7.9562	2.5211	3.0735	10.0154	9.5010	9.3361	1.7631	1.7625

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	114.508		C1	C2	H11	108.939
C1	C2	H12	108.939		C1	C3	C5	114.490
C1	C3	H13	109.029		C1	C3	H14	109.029
C2	C1	C3	114.508		C2	C1	H9	108.939
C2	C1	H10	108.939		C2	C4	C6	114.490
C2	C4	H15	109.029		C2	C4	H16	109.029
C3	C1	H9	108.952		C3	C1	H10	108.952
C3	C5	C7	113.961		C3	C5	H17	108.854
C3	C5	H18	108.854		C4	C2	H11	108.952
C4	C2	H12	108.952		C4	C6	C8	113.961
C4	C6	H19	108.854		C4	C6	H20	108.854
C5	C3	H13	108.879		C5	C3	H14	108.879
C5	C7	H21	112.057		C5	C7	H22	111.169
C5	C7	H23	111.169		C6	C4	H15	108.879
C6	C4	H16	108.879		C6	C8	H24	112.057
C6	C8	H25	111.169		C6	C8	H26	111.169
C7	C5	H17	109.368		C7	C5	H18	109.368
C8	C6	H19	109.368		C8	C6	H20	109.368
H9	C1	H10	106.229		H11	C2	H12	106.229
H13	C3	H14	106.212		H15	C4	H16	106.212
H17	C5	H18	106.141		H19	C6	H20	106.141
H21	C7	H22	107.430		H21	C7	H23	107.430
H22	C7	H23	107.355		H24	C8	H25	107.430
H24	C8	H26	107.430		H25	C8	H26	107.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.088
2	C	-0.088
3	C	-0.089
4	C	-0.089
5	C	-0.078
6	C	-0.078
7	C	-0.264
8	C	-0.264
9	H	0.048
10	H	0.048
11	H	0.048
12	H	0.048
13	H	0.048
14	H	0.048
15	H	0.048
16	H	0.048
17	H	0.050
18	H	0.050
19	H	0.050
20	H	0.050
21	H	0.082
22	H	0.073
23	H	0.073
24	H	0.082
25	H	0.073
26	H	0.073

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 -57.504 0.680 0.000 y 0.680 -56.625 0.000 z 0.000 0.000 -54.637

Traceless   x y z x -1.873 0.680 0.000 y 0.680 -0.554 0.000 z 0.000 0.000 2.428

Polar 3z2-r2 4.855 x2-y2 -0.879 xy 0.680 xz 0.000 yz 0.000

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

	x	y	z
x	15.468	-2.566	0.000
y	-2.566	16.994	0.000
z	0.000	0.000	12.764

<r²> (average value of r²) Ų

<r2>	683.351
(<r2>)1/2	26.141