All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-313.936378
Energy at 298.15K	-313.955904
Nuclear repulsion energy	373.766245

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 mPW1PW91/3-21G*

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	3142	2984	0.00
2	Ag	3067	2912	0.00
3	Ag	3065	2911	0.00
4	Ag	3053	2899	0.00
5	Ag	3049	2896	0.00
6	Ag	1572	1493	0.00
7	Ag	1558	1479	0.00
8	Ag	1547	1469	0.00
9	Ag	1542	1464	0.00
10	Ag	1460	1386	0.00
11	Ag	1411	1340	0.00
12	Ag	1404	1333	0.00
13	Ag	1346	1279	0.00
14	Ag	1177	1118	0.00
15	Ag	1086	1031	0.00
16	Ag	1064	1010	0.00
17	Ag	1016	965	0.00
18	Ag	922	875	0.00
19	Ag	480	456	0.00
20	Ag	278	264	0.00
21	Ag	199	189	0.00
22	Au	3143	2985	132.41
23	Au	3124	2967	53.37
24	Au	3101	2945	0.46
25	Au	3079	2924	0.05
26	Au	1568	1489	20.46
27	Au	1384	1314	0.57
28	Au	1365	1296	0.19
29	Au	1275	1210	0.28
30	Au	1091	1036	0.86
31	Au	914	868	2.13
32	Au	778	739	3.00
33	Au	749	711	12.40
34	Au	247	235	0.00
35	Au	165	157	0.00
36	Au	75	71	0.00
37	Au	46	44	0.00
38	Bg	3142	2984	0.00
39	Bg	3113	2956	0.00
40	Bg	3089	2933	0.00
41	Bg	3075	2920	0.00
42	Bg	1568	1489	0.00
43	Bg	1386	1316	0.00
44	Bg	1371	1302	0.00
45	Bg	1325	1259	0.00
46	Bg	1234	1171	0.00
47	Bg	1006	955	0.00
48	Bg	833	791	0.00
49	Bg	754	716	0.00
50	Bg	250	237	0.00
51	Bg	141	134	0.00
52	Bg	111	106	0.00
53	Bu	3142	2984	65.04
54	Bu	3069	2914	150.73
55	Bu	3065	2911	31.44
56	Bu	3059	2905	3.90
57	Bu	3049	2895	0.64
58	Bu	1573	1494	20.77
59	Bu	1564	1485	5.78
60	Bu	1551	1472	0.73
61	Bu	1541	1464	0.00
62	Bu	1460	1387	14.50
63	Bu	1413	1342	2.58
64	Bu	1386	1316	0.51
65	Bu	1297	1232	2.67
66	Bu	1129	1073	22.76
67	Bu	1080	1025	0.52
68	Bu	1019	968	0.35
69	Bu	906	860	5.61
70	Bu	478	454	0.15
71	Bu	344	327	0.14
72	Bu	84	80	0.02

Unscaled Zero Point Vibrational Energy (zpe) 55074.8 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 52299.1 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 mPW1PW91/3-21G*

A	B	C
0.35241	0.01632	0.01597

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.769	0.000
C2	-0.002	-0.769	0.000
C3	-1.416	1.361	0.000
C4	1.416	-1.361	0.000
C5	-1.416	2.898	0.000
C6	1.416	-2.898	0.000
C7	-2.841	3.474	0.000
C8	2.841	-3.474	0.000
H9	0.545	1.129	0.884
H10	0.545	1.129	-0.884
H11	-0.545	-1.129	0.884
H12	-0.545	-1.129	-0.884
H13	-1.960	1.000	-0.884
H14	-1.960	1.000	0.884
H15	1.960	-1.000	-0.884
H16	1.960	-1.000	0.884
H17	-0.872	3.257	0.883
H18	-0.872	3.257	-0.883
H19	0.872	-3.257	0.883
H20	0.872	-3.257	-0.883
H21	-2.827	4.568	0.000
H22	-3.390	3.138	-0.887
H23	-3.390	3.138	0.887
H24	2.827	-4.568	0.000
H25	3.390	-3.138	-0.887
H26	3.390	-3.138	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		1.5371	1.5367	2.5562	2.5582	3.9296	3.9238	5.1043	1.0986	1.0986	2.1638	2.1638	2.1641	2.1641	2.7826	2.7826	2.7811	2.7811	4.2118	4.2118	4.7369	4.2312	4.2312	6.0384	5.2464	5.2464
C2	1.5371		2.5562	1.5367	3.9296	2.5582	5.1043	3.9238	2.1638	2.1638	1.0986	1.0986	2.7826	2.7826	2.1641	2.1641	4.2118	4.2118	2.7811	2.7811	6.0384	5.2464	5.2464	4.7369	4.2312	4.2312
C3	1.5367	2.5562		3.9280	1.5370	5.1144	2.5481	6.4414	2.1639	2.1639	2.7820	2.7820	1.0987	1.0987	4.2134	4.2134	2.1612	2.1612	5.2284	5.2284	3.5040	2.7999	2.7999	7.2908	6.6424	6.6424
C4	2.5562	1.5367	3.9280		5.1144	1.5370	6.4414	2.5481	2.7820	2.7820	2.1639	2.1639	4.2134	4.2134	1.0987	1.0987	5.2284	5.2284	2.1612	2.1612	7.2908	6.6424	6.6424	3.5040	2.7999	2.7999
C5	2.5582	3.9296	1.5370	5.1144		6.4506	1.5364	7.6625	2.7851	2.7851	4.2137	4.2137	2.1631	2.1631	5.2317	5.2317	1.0977	1.0977	6.6252	6.6252	2.1863	2.1769	2.1769	8.5874	7.7662	7.7662
C6	3.9296	2.5582	5.1144	1.5370	6.4506		7.6625	1.5364	4.2137	4.2137	2.7851	2.7851	5.2317	5.2317	2.1631	2.1631	6.6252	6.6252	1.0977	1.0977	8.5874	7.7662	7.7662	2.1863	2.1769	2.1769
C7	3.9238	5.1043	2.5481	6.4414	1.5364	7.6625		8.9744	4.2121	4.2121	5.2187	5.2187	2.7706	2.7706	6.6211	6.6211	2.1684	2.1684	7.7369	7.7369	1.0949	1.0957	1.0957	9.8382	9.1278	9.1278
C8	5.1043	3.9238	6.4414	2.5481	7.6625	1.5364	8.9744		5.2187	5.2187	4.2121	4.2121	6.6211	6.6211	2.7706	2.7706	7.7369	7.7369	2.1684	2.1684	9.8382	9.1278	9.1278	1.0949	1.0957	1.0957
H9	1.0986	2.1638	2.1639	2.7820	2.7851	4.2137	4.2121	5.2187		1.7684	2.5076	3.0684	3.0690	2.5084	3.1081	2.5562	2.5564	3.1079	4.3979	4.7397	4.8968	4.7598	4.4180	6.2006	5.4255	5.1283
H10	1.0986	2.1638	2.1639	2.7820	2.7851	4.2137	4.2121	5.2187	1.7684		3.0684	2.5076	2.5084	3.0690	2.5562	3.1081	3.1079	2.5564	4.7397	4.3979	4.8968	4.4180	4.7598	6.2006	5.1283	5.4255
H11	2.1638	1.0986	2.7820	2.1639	4.2137	2.7851	5.2187	4.2121	2.5076	3.0684		1.7684	3.1081	2.5562	3.0690	2.5084	4.3979	4.7397	2.5564	3.1079	6.2006	5.4255	5.1283	4.8968	4.7598	4.4180
H12	2.1638	1.0986	2.7820	2.1639	4.2137	2.7851	5.2187	4.2121	3.0684	2.5076	1.7684		2.5562	3.1081	2.5084	3.0690	4.7397	4.3979	3.1079	2.5564	6.2006	5.1283	5.4255	4.8968	4.4180	4.7598
H13	2.1641	2.7826	1.0987	4.2134	2.1631	5.2317	2.7706	6.6211	3.0690	2.5084	3.1081	2.5562		1.7679	4.4005	4.7424	3.0658	2.5052	5.4094	5.1126	3.7771	2.5721	3.1227	7.3958	6.7632	6.9912
H14	2.1641	2.7826	1.0987	4.2134	2.1631	5.2317	2.7706	6.6211	2.5084	3.0690	2.5562	3.1081	1.7679		4.7424	4.4005	2.5052	3.0658	5.1126	5.4094	3.7771	3.1227	2.5721	7.3958	6.9912	6.7632
H15	2.7826	2.1641	4.2134	1.0987	5.2317	2.1631	6.6211	2.7706	3.1081	2.5562	3.0690	2.5084	4.4005	4.7424		1.7679	5.4094	5.1126	3.0658	2.5052	7.3958	6.7632	6.9912	3.7771	2.5721	3.1227
H16	2.7826	2.1641	4.2134	1.0987	5.2317	2.1631	6.6211	2.7706	2.5562	3.1081	2.5084	3.0690	4.7424	4.4005	1.7679		5.1126	5.4094	2.5052	3.0658	7.3958	6.9912	6.7632	3.7771	3.1227	2.5721
H17	2.7811	4.2118	2.1612	5.2284	1.0977	6.6252	2.1684	7.7369	2.5564	3.1079	4.3979	4.7397	3.0658	2.5052	5.4094	5.1126		1.7665	6.7428	6.9703	2.5141	3.0798	2.5204	8.7001	7.8859	7.6847
H18	2.7811	4.2118	2.1612	5.2284	1.0977	6.6252	2.1684	7.7369	3.1079	2.5564	4.7397	4.3979	2.5052	3.0658	5.1126	5.4094	1.7665		6.9703	6.7428	2.5141	2.5204	3.0798	8.7001	7.6847	7.8859
H19	4.2118	2.7811	5.2284	2.1612	6.6252	1.0977	7.7369	2.1684	4.3979	4.7397	2.5564	3.1079	5.4094	5.1126	3.0658	2.5052	6.7428	6.9703		1.7665	8.7001	7.8859	7.6847	2.5141	3.0798	2.5204
H20	4.2118	2.7811	5.2284	2.1612	6.6252	1.0977	7.7369	2.1684	4.7397	4.3979	3.1079	2.5564	5.1126	5.4094	2.5052	3.0658	6.9703	6.7428	1.7665		8.7001	7.6847	7.8859	2.5141	2.5204	3.0798
H21	4.7369	6.0384	3.5040	7.2908	2.1863	8.5874	1.0949	9.8382	4.8968	4.8968	6.2006	6.2006	3.7771	3.7771	7.3958	7.3958	2.5141	2.5141	8.7001	8.7001		1.7748	1.7748	10.7442	9.9406	9.9406
H22	4.2312	5.2464	2.7999	6.6424	2.1769	7.7662	1.0957	9.1278	4.7598	4.4180	5.4255	5.1283	2.5721	3.1227	6.7632	6.9912	3.0798	2.5204	7.8859	7.6847	1.7748		1.7736	9.9406	9.2384	9.4071
H23	4.2312	5.2464	2.7999	6.6424	2.1769	7.7662	1.0957	9.1278	4.4180	4.7598	5.1283	5.4255	3.1227	2.5721	6.9912	6.7632	2.5204	3.0798	7.6847	7.8859	1.7748	1.7736		9.9406	9.4071	9.2384
H24	6.0384	4.7369	7.2908	3.5040	8.5874	2.1863	9.8382	1.0949	6.2006	6.2006	4.8968	4.8968	7.3958	7.3958	3.7771	3.7771	8.7001	8.7001	2.5141	2.5141	10.7442	9.9406	9.9406		1.7748	1.7748
H25	5.2464	4.2312	6.6424	2.7999	7.7662	2.1769	9.1278	1.0957	5.4255	5.1283	4.7598	4.4180	6.7632	6.9912	2.5721	3.1227	7.8859	7.6847	3.0798	2.5204	9.9406	9.2384	9.4071	1.7748		1.7736
H26	5.2464	4.2312	6.6424	2.7999	7.7662	2.1769	9.1278	1.0957	5.1283	5.4255	4.4180	4.7598	6.9912	6.7632	3.1227	2.5721	7.6847	7.8859	2.5204	3.0798	9.9406	9.4071	9.2384	1.7748	1.7736

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.529		C1	C2	H11	109.228
C1	C2	H12	109.228		C1	C3	C5	112.662
C1	C3	H13	109.274		C1	C3	H14	109.274
C2	C1	C3	112.529		C2	C1	H9	109.228
C2	C1	H10	109.228		C2	C4	C6	112.662
C2	C4	H15	109.274		C2	C4	H16	109.274
C3	C1	H9	109.263		C3	C1	H10	109.263
C3	C5	C7	112.012		C3	C5	H17	109.085
C3	C5	H18	109.085		C4	C2	H11	109.263
C4	C2	H12	109.263		C4	C6	C8	112.012
C4	C6	H19	109.085		C4	C6	H20	109.085
C5	C3	H13	109.172		C5	C3	H14	109.172
C5	C7	H21	111.278		C5	C7	H22	110.477
C5	C7	H23	110.477		C6	C4	H15	109.172
C6	C4	H16	109.172		C6	C8	H24	111.278
C6	C8	H25	110.477		C6	C8	H26	110.477
C7	C5	H17	109.692		C7	C5	H18	109.692
C8	C6	H19	109.692		C8	C6	H20	109.692
H9	C1	H10	107.186		H11	C2	H12	107.186
H13	C3	H14	107.134		H15	C4	H16	107.134
H17	C5	H18	107.147		H19	C6	H20	107.147
H21	C7	H22	108.224		H21	C7	H23	108.224
H22	C7	H23	108.058		H24	C8	H25	108.224
H24	C8	H26	108.224		H25	C8	H26	108.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.418
2	C	-0.418
3	C	-0.412
4	C	-0.412
5	C	-0.438
6	C	-0.438
7	C	-0.624
8	C	-0.624
9	H	0.209
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.209
15	H	0.209
16	H	0.209
17	H	0.212
18	H	0.212
19	H	0.212
20	H	0.212
21	H	0.211
22	H	0.210
23	H	0.210
24	H	0.211
25	H	0.210
26	H	0.210

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 -55.271 0.291 0.000 y 0.291 -54.901 0.000 z 0.000 0.000 -53.723

Traceless   x y z x -0.959 0.291 0.000 y 0.291 -0.404 0.000 z 0.000 0.000 1.363

Polar 3z2-r2 2.726 x2-y2 -0.370 xy 0.291 xz 0.000 yz 0.000

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

	x	y	z
x	12.372	-2.000	0.000
y	-2.000	13.675	0.000
z	0.000	0.000	10.716

<r²> (average value of r²) Ų

<r2>	680.648
(<r2>)1/2	26.089