All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-315.273794
Energy at 298.15K	-315.293254
HF Energy	-314.927739
Nuclear repulsion energy	374.125486

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 B2PLYP/6-31G*

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	3149	2989	0.00
2	Ag	3074	2918	0.00
3	Ag	3062	2906	0.00
4	Ag	3047	2893	0.00
5	Ag	3046	2891	0.00
6	Ag	1561	1482	0.00
7	Ag	1548	1469	0.00
8	Ag	1538	1460	0.00
9	Ag	1535	1457	0.00
10	Ag	1460	1385	0.00
11	Ag	1447	1373	0.00
12	Ag	1422	1350	0.00
13	Ag	1330	1263	0.00
14	Ag	1181	1121	0.00
15	Ag	1097	1042	0.00
16	Ag	1080	1026	0.00
17	Ag	1030	977	0.00
18	Ag	926	879	0.00
19	Ag	476	451	0.00
20	Ag	278	264	0.00
21	Ag	197	187	0.00
22	Au	3145	2986	122.97
23	Au	3113	2954	145.11
24	Au	3094	2937	0.49
25	Au	3073	2917	0.25
26	Au	1550	1471	11.87
27	Au	1369	1299	0.52
28	Au	1349	1281	0.41
29	Au	1269	1204	0.00
30	Au	1061	1007	0.22
31	Au	900	855	0.76
32	Au	771	732	1.18
33	Au	744	706	5.11
34	Au	252	239	0.00
35	Au	164	156	0.00
36	Au	71	67	0.00
37	Au	47	45	0.00
38	Bg	3145	2985	0.00
39	Bg	3104	2947	0.00
40	Bg	3082	2926	0.00
41	Bg	3070	2914	0.00
42	Bg	1550	1471	0.00
43	Bg	1370	1300	0.00
44	Bg	1357	1288	0.00
45	Bg	1313	1246	0.00
46	Bg	1240	1177	0.00
47	Bg	985	935	0.00
48	Bg	823	781	0.00
49	Bg	749	711	0.00
50	Bg	255	242	0.00
51	Bg	139	132	0.00
52	Bg	112	107	0.00
53	Bu	3149	2989	82.38
54	Bu	3074	2917	75.67
55	Bu	3063	2908	150.93
56	Bu	3054	2899	18.05
57	Bu	3044	2889	1.64
58	Bu	1565	1485	6.00
59	Bu	1555	1476	1.33
60	Bu	1541	1463	0.88
61	Bu	1534	1456	0.16
62	Bu	1459	1385	3.11
63	Bu	1444	1371	1.40
64	Bu	1381	1311	2.58
65	Bu	1276	1211	4.12
66	Bu	1125	1068	5.04
67	Bu	1094	1039	0.30
68	Bu	1039	987	0.30
69	Bu	910	864	2.95
70	Bu	475	451	0.13
71	Bu	341	324	0.04
72	Bu	81	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54976.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 52183.9 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 B2PLYP/6-31G*

A	B	C
0.35802	0.01628	0.01594

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.765	0.000
C2	-0.001	-0.765	0.000
C3	-1.402	1.376	0.000
C4	1.402	-1.376	0.000
C5	-1.402	2.906	0.000
C6	1.402	-2.906	0.000
C7	-2.809	3.505	0.000
C8	2.809	-3.505	0.000
H9	0.554	1.127	0.878
H10	0.554	1.127	-0.878
H11	-0.554	-1.127	0.878
H12	-0.554	-1.127	-0.878
H13	-1.955	1.014	-0.877
H14	-1.955	1.014	0.877
H15	1.955	-1.014	-0.877
H16	1.955	-1.014	0.877
H17	-0.850	3.266	0.877
H18	-0.850	3.266	-0.877
H19	0.850	-3.266	0.877
H20	0.850	-3.266	-0.877
H21	-2.778	4.599	0.000
H22	-3.372	3.187	-0.883
H23	-3.372	3.187	0.883
H24	2.778	-4.599	0.000
H25	3.372	-3.187	-0.883
H26	3.372	-3.187	0.883

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		1.5306	1.5304	2.5583	2.5597	3.9294	3.9245	5.1103	1.0982	1.0982	2.1583	2.1583	2.1586	2.1586	2.7845	2.7845	2.7838	2.7838	4.2124	4.2124	4.7351	4.2449	4.2449	6.0401	5.2683	5.2683
C2	1.5306		2.5583	1.5304	3.9294	2.5597	5.1103	3.9245	2.1583	2.1583	1.0982	1.0982	2.7845	2.7845	2.1586	2.1586	4.2124	4.2124	2.7838	2.7838	6.0401	5.2683	5.2683	4.7351	4.2449	4.2449
C3	1.5304	2.5583		3.9283	1.5304	5.1180	2.5520	6.4458	2.1582	2.1582	2.7840	2.7840	1.0983	1.0983	4.2132	4.2132	2.1563	2.1563	5.2334	5.2334	3.5046	2.8176	2.8176	7.2915	6.6618	6.6618
C4	2.5583	1.5304	3.9283		5.1180	1.5304	6.4458	2.5520	2.7840	2.7840	2.1582	2.1582	4.2132	4.2132	1.0983	1.0983	5.2334	5.2334	2.1563	2.1563	7.2915	6.6618	6.6618	3.5046	2.8176	2.8176
C5	2.5597	3.9294	1.5304	5.1180		6.4530	1.5288	7.6700	2.7860	2.7860	4.2133	4.2133	2.1574	2.1574	5.2353	5.2353	1.0972	1.0972	6.6287	6.6287	2.1816	2.1767	2.1767	8.5903	7.7901	7.7901
C6	3.9294	2.5597	5.1180	1.5304	6.4530		7.6700	1.5288	4.2133	4.2133	2.7860	2.7860	5.2353	5.2353	2.1574	2.1574	6.6287	6.6287	1.0972	1.0972	8.5903	7.7901	7.7901	2.1816	2.1767	2.1767
C7	3.9245	5.1103	2.5520	6.4458	1.5288	7.6700		8.9828	4.2111	4.2111	5.2255	5.2255	2.7753	2.7753	6.6246	6.6246	2.1592	2.1592	7.7463	7.7463	1.0940	1.0948	1.0948	9.8428	9.1515	9.1515
C8	5.1103	3.9245	6.4458	2.5520	7.6700	1.5288	8.9828		5.2255	5.2255	4.2111	4.2111	6.6246	6.6246	2.7753	2.7753	7.7463	7.7463	2.1592	2.1592	9.8428	9.1515	9.1515	1.0940	1.0948	1.0948
H9	1.0982	2.1583	2.1582	2.7840	2.7860	4.2133	4.2111	5.2255		1.7551	2.5111	3.0637	3.0640	2.5115	3.1027	2.5586	2.5592	3.1029	4.4031	4.7398	4.8917	4.7700	4.4331	6.2046	5.4446	5.1520
H10	1.0982	2.1583	2.1582	2.7840	2.7860	4.2133	4.2111	5.2255	1.7551		3.0637	2.5111	2.5115	3.0640	2.5586	3.1027	3.1029	2.5592	4.7398	4.4031	4.8917	4.4331	4.7700	6.2046	5.1520	5.4446
H11	2.1583	1.0982	2.7840	2.1582	4.2133	2.7860	5.2255	4.2111	2.5111	3.0637		1.7551	3.1027	2.5586	3.0640	2.5115	4.4031	4.7398	2.5592	3.1029	6.2046	5.4446	5.1520	4.8917	4.7700	4.4331
H12	2.1583	1.0982	2.7840	2.1582	4.2133	2.7860	5.2255	4.2111	3.0637	2.5111	1.7551		2.5586	3.1027	2.5115	3.0640	4.7398	4.4031	3.1029	2.5592	6.2046	5.1520	5.4446	4.8917	4.4331	4.7700
H13	2.1586	2.7845	1.0983	4.2132	2.1574	5.2353	2.7753	6.6246	3.0640	2.5115	3.1027	2.5586		1.7550	4.4049	4.7416	3.0614	2.5088	5.4102	5.1178	3.7809	2.5933	3.1346	7.3945	6.7837	7.0085
H14	2.1586	2.7845	1.0983	4.2132	2.1574	5.2353	2.7753	6.6246	2.5115	3.0640	2.5586	3.1027	1.7550		4.7416	4.4049	2.5088	3.0614	5.1178	5.4102	3.7809	3.1346	2.5933	7.3945	7.0085	6.7837
H15	2.7845	2.1586	4.2132	1.0983	5.2353	2.1574	6.6246	2.7753	3.1027	2.5586	3.0640	2.5115	4.4049	4.7416		1.7550	5.4102	5.1178	3.0614	2.5088	7.3945	6.7837	7.0085	3.7809	2.5933	3.1346
H16	2.7845	2.1586	4.2132	1.0983	5.2353	2.1574	6.6246	2.7753	2.5586	3.1027	2.5115	3.0640	4.7416	4.4049	1.7550		5.1178	5.4102	2.5088	3.0614	7.3945	7.0085	6.7837	3.7809	3.1346	2.5933
H17	2.7838	4.2124	2.1563	5.2334	1.0972	6.6287	2.1592	7.7463	2.5592	3.1029	4.4031	4.7398	3.0614	2.5088	5.4102	5.1178		1.7539	6.7504	6.9746	2.5025	3.0763	2.5229	8.7059	7.9095	7.7111
H18	2.7838	4.2124	2.1563	5.2334	1.0972	6.6287	2.1592	7.7463	3.1029	2.5592	4.7398	4.4031	2.5088	3.0614	5.1178	5.4102	1.7539		6.9746	6.7504	2.5025	2.5229	3.0763	8.7059	7.7111	7.9095
H19	4.2124	2.7838	5.2334	2.1563	6.6287	1.0972	7.7463	2.1592	4.4031	4.7398	2.5592	3.1029	5.4102	5.1178	3.0614	2.5088	6.7504	6.9746		1.7539	8.7059	7.9095	7.7111	2.5025	3.0763	2.5229
H20	4.2124	2.7838	5.2334	2.1563	6.6287	1.0972	7.7463	2.1592	4.7398	4.4031	3.1029	2.5592	5.1178	5.4102	2.5088	3.0614	6.9746	6.7504	1.7539		8.7059	7.7111	7.9095	2.5025	2.5229	3.0763
H21	4.7351	6.0401	3.5046	7.2915	2.1816	8.5903	1.0940	9.8428	4.8917	4.8917	6.2046	6.2046	3.7809	3.7809	7.3945	7.3945	2.5025	2.5025	8.7059	8.7059		1.7680	1.7680	10.7455	9.9604	9.9604
H22	4.2449	5.2683	2.8176	6.6618	2.1767	7.7901	1.0948	9.1515	4.7700	4.4331	5.4446	5.1520	2.5933	3.1346	6.7837	7.0085	3.0763	2.5229	7.9095	7.7111	1.7680		1.7665	9.9604	9.2782	9.4449
H23	4.2449	5.2683	2.8176	6.6618	2.1767	7.7901	1.0948	9.1515	4.4331	4.7700	5.1520	5.4446	3.1346	2.5933	7.0085	6.7837	2.5229	3.0763	7.7111	7.9095	1.7680	1.7665		9.9604	9.4449	9.2782
H24	6.0401	4.7351	7.2915	3.5046	8.5903	2.1816	9.8428	1.0940	6.2046	6.2046	4.8917	4.8917	7.3945	7.3945	3.7809	3.7809	8.7059	8.7059	2.5025	2.5025	10.7455	9.9604	9.9604		1.7680	1.7680
H25	5.2683	4.2449	6.6618	2.8176	7.7901	2.1767	9.1515	1.0948	5.4446	5.1520	4.7700	4.4331	6.7837	7.0085	2.5933	3.1346	7.9095	7.7111	3.0763	2.5229	9.9604	9.2782	9.4449	1.7680		1.7665
H26	5.2683	4.2449	6.6618	2.8176	7.7901	2.1767	9.1515	1.0948	5.1520	5.4446	4.4331	4.7700	7.0085	6.7837	3.1346	2.5933	7.7111	7.9095	2.5229	3.0763	9.9604	9.4449	9.2782	1.7680	1.7665

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.396		C1	C2	H11	109.270
C1	C2	H12	109.270		C1	C3	C5	113.502
C1	C3	H13	109.302		C1	C3	H14	109.302
C2	C1	C3	113.396		C2	C1	H9	109.270
C2	C1	H10	109.270		C2	C4	C6	113.502
C2	C4	H15	109.302		C2	C4	H16	109.302
C3	C1	H9	109.280		C3	C1	H10	109.280
C3	C5	C7	113.069		C3	C5	H17	109.181
C3	C5	H18	109.181		C4	C2	H11	109.280
C4	C2	H12	109.280		C4	C6	C8	113.069
C4	C6	H19	109.181		C4	C6	H20	109.181
C5	C3	H13	109.205		C5	C3	H14	109.205
C5	C7	H21	111.488		C5	C7	H22	111.049
C5	C7	H23	111.049		C6	C4	H15	109.205
C6	C4	H16	109.205		C6	C8	H24	111.488
C6	C8	H25	111.049		C6	C8	H26	111.049
C7	C5	H17	109.528		C7	C5	H18	109.528
C8	C6	H19	109.528		C8	C6	H20	109.528
H9	C1	H10	106.084		H11	C2	H12	106.084
H13	C3	H14	106.056		H15	C4	H16	106.056
H17	C5	H18	106.116		H19	C6	H20	106.116
H21	C7	H22	107.755		H21	C7	H23	107.755
H22	C7	H23	107.569		H24	C8	H25	107.755
H24	C8	H26	107.755		H25	C8	H26	107.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.275
2	C	-0.275
3	C	-0.270
4	C	-0.270
5	C	-0.272
6	C	-0.272
7	C	-0.459
8	C	-0.459
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138
13	H	0.137
14	H	0.137
15	H	0.137
16	H	0.137
17	H	0.140
18	H	0.140
19	H	0.140
20	H	0.140
21	H	0.150
22	H	0.148
23	H	0.148
24	H	0.150
25	H	0.148
26	H	0.148

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.863	-2.008	0.000
y	-2.008	14.255	0.000
z	0.000	0.000	11.181

<r²> (average value of r²) Ų

<r2>	682.347
(<r2>)1/2	26.122