All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-313.827467
Energy at 298.15K	-313.847123
HF Energy	-313.827467
Nuclear repulsion energy	373.324239

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 M06-2X/3-21G*

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	3114	2949	0.00
2	Ag	3052	2891	0.00
3	Ag	3047	2886	0.00
4	Ag	3037	2877	0.00
5	Ag	3031	2871	0.00
6	Ag	1576	1493	0.00
7	Ag	1562	1479	0.00
8	Ag	1552	1470	0.00
9	Ag	1547	1465	0.00
10	Ag	1461	1384	0.00
11	Ag	1410	1335	0.00
12	Ag	1405	1330	0.00
13	Ag	1342	1272	0.00
14	Ag	1176	1114	0.00
15	Ag	1086	1029	0.00
16	Ag	1065	1009	0.00
17	Ag	1017	963	0.00
18	Ag	921	872	0.00
19	Ag	483	458	0.00
20	Ag	279	265	0.00
21	Ag	200	190	0.00
22	Au	3126	2961	93.14
23	Au	3106	2942	47.29
24	Au	3087	2924	0.02
25	Au	3066	2904	0.12
26	Au	1567	1485	19.75
27	Au	1375	1302	0.56
28	Au	1357	1285	0.32
29	Au	1272	1205	0.18
30	Au	1085	1028	0.52
31	Au	917	869	1.71
32	Au	785	744	2.37
33	Au	758	718	10.03
34	Au	257	243	0.00
35	Au	172	163	0.00
36	Au	107	102	0.00
37	Au	41	39	0.00
38	Bg	3125	2960	0.00
39	Bg	3097	2934	0.00
40	Bg	3075	2913	0.00
41	Bg	3061	2899	0.00
42	Bg	1567	1485	0.00
43	Bg	1378	1305	0.00
44	Bg	1362	1290	0.00
45	Bg	1320	1250	0.00
46	Bg	1237	1171	0.00
47	Bg	1005	952	0.00
48	Bg	841	797	0.00
49	Bg	763	723	0.00
50	Bg	259	245	0.00
51	Bg	155	147	0.00
52	Bg	113	107	0.00
53	Bu	3114	2949	46.55
54	Bu	3053	2892	97.46
55	Bu	3047	2886	33.01
56	Bu	3044	2884	10.47
57	Bu	3032	2872	0.49
58	Bu	1576	1493	19.16
59	Bu	1568	1485	5.96
60	Bu	1555	1473	0.55
61	Bu	1546	1464	0.00
62	Bu	1461	1384	12.48
63	Bu	1413	1338	2.29
64	Bu	1383	1310	0.59
65	Bu	1293	1225	2.06
66	Bu	1128	1068	20.99
67	Bu	1081	1024	0.56
68	Bu	1021	967	0.35
69	Bu	905	857	5.30
70	Bu	481	455	0.16
71	Bu	347	328	0.11
72	Bu	84	80	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54963.9 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 52061.8 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 M06-2X/3-21G*

A	B	C
0.35059	0.01629	0.01594

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.770	0.000
C2	-0.000	-0.770	0.000
C3	-1.424	1.357	0.000
C4	1.424	-1.357	0.000
C5	-1.424	2.898	0.000
C6	1.424	-2.898	0.000
C7	-2.855	3.468	0.000
C8	2.855	-3.468	0.000
H9	0.542	1.132	0.885
H10	0.542	1.132	-0.885
H11	-0.542	-1.132	0.885
H12	-0.542	-1.132	-0.885
H13	-1.966	0.996	-0.885
H14	-1.966	0.996	0.885
H15	1.966	-0.996	-0.885
H16	1.966	-0.996	0.885
H17	-0.880	3.255	0.884
H18	-0.880	3.255	-0.884
H19	0.880	-3.255	0.884
H20	0.880	-3.255	-0.884
H21	-2.848	4.562	0.000
H22	-3.401	3.127	-0.887
H23	-3.401	3.127	0.887
H24	2.848	-4.562	0.000
H25	3.401	-3.127	-0.887
H26	3.401	-3.127	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		1.5404	1.5402	2.5596	2.5600	3.9344	3.9282	5.1100	1.0987	1.0987	2.1667	2.1667	2.1681	2.1681	2.7869	2.7869	2.7807	2.7807	4.2144	4.2144	4.7422	4.2317	4.2317	6.0449	5.2478	5.2478
C2	1.5404		2.5596	1.5402	3.9344	2.5600	5.1100	3.9282	2.1667	2.1667	1.0987	1.0987	2.7869	2.7869	2.1681	2.1681	4.2144	4.2144	2.7807	2.7807	6.0449	5.2478	5.2478	4.7422	4.2317	4.2317
C3	1.5402	2.5596		3.9337	1.5407	5.1196	2.5504	6.4489	2.1676	2.1676	2.7846	2.7846	1.0988	1.0988	4.2203	4.2203	2.1634	2.1634	5.2310	5.2310	3.5071	2.7979	2.7979	7.2993	6.6460	6.6460
C4	2.5596	1.5402	3.9337		5.1196	1.5407	6.4489	2.5504	2.7846	2.7846	2.1676	2.1676	4.2203	4.2203	1.0988	1.0988	5.2310	5.2310	2.1634	2.1634	7.2993	6.6460	6.6460	3.5071	2.7979	2.7979
C5	2.5600	3.9344	1.5407	5.1196		6.4571	1.5408	7.6700	2.7868	2.7868	4.2186	4.2186	2.1666	2.1666	5.2378	5.2378	1.0974	1.0974	6.6294	6.6294	2.1904	2.1788	2.1788	8.5960	7.7691	7.7691
C6	3.9344	2.5600	5.1196	1.5407	6.4571		7.6700	1.5408	4.2186	4.2186	2.7868	2.7868	5.2378	5.2378	2.1666	2.1666	6.6294	6.6294	1.0974	1.0974	8.5960	7.7691	7.7691	2.1904	2.1788	2.1788
C7	3.9282	5.1100	2.5504	6.4489	1.5408	7.6700		8.9840	4.2169	4.2169	5.2239	5.2239	2.7720	2.7720	6.6298	6.6298	2.1740	2.1740	7.7419	7.7419	1.0940	1.0955	1.0955	9.8490	9.1332	9.1332
C8	5.1100	3.9282	6.4489	2.5504	7.6700	1.5408	8.9840		5.2239	5.2239	4.2169	4.2169	6.6298	6.6298	2.7720	2.7720	7.7419	7.7419	2.1740	2.1740	9.8490	9.1332	9.1332	1.0940	1.0955	1.0955
H9	1.0987	2.1667	2.1676	2.7846	2.7868	4.2186	4.2169	5.2239		1.7695	2.5099	3.0709	3.0728	2.5122	3.1121	2.5602	2.5560	3.1081	4.4002	4.7422	4.9032	4.7609	4.4190	6.2062	5.4266	5.1293
H10	1.0987	2.1667	2.1676	2.7846	2.7868	4.2186	4.2169	5.2239	1.7695		3.0709	2.5099	2.5122	3.0728	2.5602	3.1121	3.1081	2.5560	4.7422	4.4002	4.9032	4.4190	4.7609	6.2062	5.1293	5.4266
H11	2.1667	1.0987	2.7846	2.1676	4.2186	2.7868	5.2239	4.2169	2.5099	3.0709		1.7695	3.1121	2.5602	3.0728	2.5122	4.4002	4.7422	2.5560	3.1081	6.2062	5.4266	5.1293	4.9032	4.7609	4.4190
H12	2.1667	1.0987	2.7846	2.1676	4.2186	2.7868	5.2239	4.2169	3.0709	2.5099	1.7695		2.5602	3.1121	2.5122	3.0728	4.7422	4.4002	3.1081	2.5560	6.2062	5.1293	5.4266	4.9032	4.4190	4.7609
H13	2.1681	2.7869	1.0988	4.2203	2.1666	5.2378	2.7720	6.6298	3.0728	2.5122	3.1121	2.5602		1.7692	4.4082	4.7500	3.0680	2.5071	5.4132	5.1162	3.7785	2.5690	3.1206	7.4059	6.7678	6.9958
H14	2.1681	2.7869	1.0988	4.2203	2.1666	5.2378	2.7720	6.6298	2.5122	3.0728	2.5602	3.1121	1.7692		4.7500	4.4082	2.5071	3.0680	5.1162	5.4132	3.7785	3.1206	2.5690	7.4059	6.9958	6.7678
H15	2.7869	2.1681	4.2203	1.0988	5.2378	2.1666	6.6298	2.7720	3.1121	2.5602	3.0728	2.5122	4.4082	4.7500		1.7692	5.4132	5.1162	3.0680	2.5071	7.4059	6.7678	6.9958	3.7785	2.5690	3.1206
H16	2.7869	2.1681	4.2203	1.0988	5.2378	2.1666	6.6298	2.7720	2.5602	3.1121	2.5122	3.0728	4.7500	4.4082	1.7692		5.1162	5.4132	2.5071	3.0680	7.4059	6.9958	6.7678	3.7785	3.1206	2.5690
H17	2.7807	4.2144	2.1634	5.2310	1.0974	6.6294	2.1740	7.7419	2.5560	3.1081	4.4002	4.7422	3.0680	2.5071	5.4132	5.1162		1.7674	6.7446	6.9723	2.5218	3.0828	2.5236	8.7057	7.8866	7.6852
H18	2.7807	4.2144	2.1634	5.2310	1.0974	6.6294	2.1740	7.7419	3.1081	2.5560	4.7422	4.4002	2.5071	3.0680	5.1162	5.4132	1.7674		6.9723	6.7446	2.5218	2.5236	3.0828	8.7057	7.6852	7.8866
H19	4.2144	2.7807	5.2310	2.1634	6.6294	1.0974	7.7419	2.1740	4.4002	4.7422	2.5560	3.1081	5.4132	5.1162	3.0680	2.5071	6.7446	6.9723		1.7674	8.7057	7.8866	7.6852	2.5218	3.0828	2.5236
H20	4.2144	2.7807	5.2310	2.1634	6.6294	1.0974	7.7419	2.1740	4.7422	4.4002	3.1081	2.5560	5.1162	5.4132	2.5071	3.0680	6.9723	6.7446	1.7674		8.7057	7.6852	7.8866	2.5218	2.5236	3.0828
H21	4.7422	6.0449	3.5071	7.2993	2.1904	8.5960	1.0940	9.8490	4.9032	4.9032	6.2062	6.2062	3.7785	3.7785	7.4059	7.4059	2.5218	2.5218	8.7057	8.7057		1.7749	1.7749	10.7557	9.9475	9.9475
H22	4.2317	5.2478	2.7979	6.6460	2.1788	7.7691	1.0955	9.1332	4.7609	4.4190	5.4266	5.1293	2.5690	3.1206	6.7678	6.9958	3.0828	2.5236	7.8866	7.6852	1.7749		1.7737	9.9475	9.2398	9.4085
H23	4.2317	5.2478	2.7979	6.6460	2.1788	7.7691	1.0955	9.1332	4.4190	4.7609	5.1293	5.4266	3.1206	2.5690	6.9958	6.7678	2.5236	3.0828	7.6852	7.8866	1.7749	1.7737		9.9475	9.4085	9.2398
H24	6.0449	4.7422	7.2993	3.5071	8.5960	2.1904	9.8490	1.0940	6.2062	6.2062	4.9032	4.9032	7.4059	7.4059	3.7785	3.7785	8.7057	8.7057	2.5218	2.5218	10.7557	9.9475	9.9475		1.7749	1.7749
H25	5.2478	4.2317	6.6460	2.7979	7.7691	2.1788	9.1332	1.0955	5.4266	5.1293	4.7609	4.4190	6.7678	6.9958	2.5690	3.1206	7.8866	7.6852	3.0828	2.5236	9.9475	9.2398	9.4085	1.7749		1.7737
H26	5.2478	4.2317	6.6460	2.7979	7.7691	2.1788	9.1332	1.0955	5.1293	5.4266	4.4190	4.7609	6.9958	6.7678	3.1206	2.5690	7.6852	7.8866	2.5236	3.0828	9.9475	9.4085	9.2398	1.7749	1.7737

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.376		C1	C2	H11	109.221
C1	C2	H12	109.221		C1	C3	C5	112.391
C1	C3	H13	109.348		C1	C3	H14	109.348
C2	C1	C3	112.376		C2	C1	H9	109.221
C2	C1	H10	109.221		C2	C4	C6	112.391
C2	C4	H15	109.348		C2	C4	H16	109.348
C3	C1	H9	109.312		C3	C1	H10	109.312
C3	C5	C7	111.719		C3	C5	H17	109.026
C3	C5	H18	109.026		C4	C2	H11	109.312
C4	C2	H12	109.312		C4	C6	C8	111.719
C4	C6	H19	109.026		C4	C6	H20	109.026
C5	C3	H13	109.192		C5	C3	H14	109.192
C5	C7	H21	111.342		C5	C7	H22	110.333
C5	C7	H23	110.333		C6	C4	H15	109.192
C6	C4	H16	109.192		C6	C8	H24	111.342
C6	C8	H25	110.333		C6	C8	H26	110.333
C7	C5	H17	109.843		C7	C5	H18	109.843
C8	C6	H19	109.843		C8	C6	H20	109.843
H9	C1	H10	107.266		H11	C2	H12	107.266
H13	C3	H14	107.234		H15	C4	H16	107.234
H17	C5	H18	107.273		H19	C6	H20	107.273
H21	C7	H22	108.319		H21	C7	H23	108.319
H22	C7	H23	108.100		H24	C8	H25	108.319
H24	C8	H26	108.319		H25	C8	H26	108.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.381
2	C	-0.381
3	C	-0.375
4	C	-0.375
5	C	-0.404
6	C	-0.404
7	C	-0.569
8	C	-0.569
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.191
13	H	0.190
14	H	0.190
15	H	0.190
16	H	0.190
17	H	0.194
18	H	0.194
19	H	0.194
20	H	0.194
21	H	0.195
22	H	0.192
23	H	0.192
24	H	0.195
25	H	0.192
26	H	0.192

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 -55.871 0.218 0.000 y 0.218 -55.452 0.000 z 0.000 0.000 -54.319

Traceless   x y z x -0.985 0.218 0.000 y 0.218 -0.357 0.000 z 0.000 0.000 1.342

Polar 3z2-r2 2.684 x2-y2 -0.419 xy 0.218 xz 0.000 yz 0.000

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

	x	y	z
x	12.252	-1.999	0.000
y	-1.999	13.555	0.000
z	0.000	0.000	10.614

<r²> (average value of r²) Ų

<r2>	682.216
(<r2>)1/2	26.119