All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-315.623993
Energy at 298.15K	-315.643117
HF Energy	-315.623993
Nuclear repulsion energy	373.888355

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 B97D3/aug-cc-pVTZ

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	3038	2992	0.00
2	Ag	2970	2924	0.00
3	Ag	2959	2914	0.00
4	Ag	2946	2901	0.00
5	Ag	2944	2899	0.00
6	Ag	1481	1458	0.00
7	Ag	1468	1445	0.00
8	Ag	1457	1435	0.00
9	Ag	1454	1431	0.00
10	Ag	1381	1360	0.00
11	Ag	1367	1346	0.00
12	Ag	1359	1338	0.00
13	Ag	1282	1262	0.00
14	Ag	1132	1115	0.00
15	Ag	1055	1039	0.00
16	Ag	1035	1019	0.00
17	Ag	985	970	0.00
18	Ag	887	874	0.00
19	Ag	465	458	0.00
20	Ag	270	266	0.00
21	Ag	191	188	0.00
22	Au	3033	2987	152.88
23	Au	3006	2960	139.54
24	Au	2985	2940	1.71
25	Au	2964	2919	0.09
26	Au	1469	1446	12.70
27	Au	1319	1299	0.56
28	Au	1296	1277	0.45
29	Au	1213	1195	0.00
30	Au	1027	1011	0.15
31	Au	866	853	0.57
32	Au	741	729	1.09
33	Au	715	704	5.33
34	Au	232	229	0.00
35	Au	151	149	0.00
36	Au	54	53	0.00
37	Au	34	34	0.01
38	Bg	3033	2987	0.00
39	Bg	2996	2950	0.00
40	Bg	2974	2928	0.00
41	Bg	2961	2916	0.00
42	Bg	1469	1446	0.00
43	Bg	1318	1298	0.00
44	Bg	1309	1289	0.00
45	Bg	1259	1240	0.00
46	Bg	1181	1163	0.00
47	Bg	950	935	0.00
48	Bg	792	780	0.00
49	Bg	719	708	0.00
50	Bg	235	231	0.00
51	Bg	124	123	0.00
52	Bg	100	99	0.00
53	Bu	3038	2992	97.46
54	Bu	2970	2924	124.81
55	Bu	2962	2917	181.11
56	Bu	2952	2907	3.23
57	Bu	2942	2897	1.63
58	Bu	1485	1463	9.86
59	Bu	1474	1452	1.74
60	Bu	1461	1439	0.75
61	Bu	1453	1431	0.06
62	Bu	1381	1360	1.59
63	Bu	1370	1349	2.91
64	Bu	1327	1306	2.27
65	Bu	1233	1214	3.26
66	Bu	1080	1063	3.66
67	Bu	1049	1033	0.20
68	Bu	994	979	0.61
69	Bu	872	858	2.61
70	Bu	464	457	0.16
71	Bu	332	327	0.02
72	Bu	76	75	0.00

Unscaled Zero Point Vibrational Energy (zpe) 52782.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 51974.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.35815	0.01626	0.01592

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	0.000
C2	-0.000	-0.765	0.000
C3	-1.402	1.378	0.000
C4	1.402	-1.378	0.000
C5	-1.402	2.909	0.000
C6	1.402	-2.909	0.000
C7	-2.807	3.511	0.000
C8	2.807	-3.511	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	-1.956	1.016	-0.878
H14	-1.956	1.016	0.878
H15	1.956	-1.016	-0.878
H16	1.956	-1.016	0.878
H17	-0.847	3.268	0.877
H18	-0.847	3.268	-0.877
H19	0.847	-3.268	0.877
H20	0.847	-3.268	-0.877
H21	-2.777	4.606	0.000
H22	-3.372	3.193	-0.884
H23	-3.372	3.193	0.884
H24	2.777	-4.606	0.000
H25	3.372	-3.193	-0.884
H26	3.372	-3.193	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		1.5303	1.5299	2.5603	2.5612	3.9319	3.9272	5.1151	1.0993	1.0993	2.1585	2.1585	2.1589	2.1589	2.7871	2.7871	2.7842	2.7842	4.2133	4.2133	4.7395	4.2484	4.2484	6.0461	5.2740	5.2740
C2	1.5303		2.5603	1.5299	3.9319	2.5612	5.1151	3.9272	2.1585	2.1585	1.0993	1.0993	2.7871	2.7871	2.1589	2.1589	4.2133	4.2133	2.7842	2.7842	6.0461	5.2740	5.2740	4.7395	4.2484	4.2484
C3	1.5299	2.5603		3.9307	1.5309	5.1215	2.5548	6.4509	2.1584	2.1584	2.7862	2.7862	1.0994	1.0994	4.2159	4.2159	2.1565	2.1565	5.2352	5.2352	3.5087	2.8212	2.8212	7.2980	6.6678	6.6678
C4	2.5603	1.5299	3.9307		5.1215	1.5309	6.4509	2.5548	2.7862	2.7862	2.1584	2.1584	4.2159	4.2159	1.0994	1.0994	5.2352	5.2352	2.1565	2.1565	7.2980	6.6678	6.6678	3.5087	2.8212	2.8212
C5	2.5612	3.9319	1.5309	5.1215		6.4574	1.5295	7.6763	2.7874	2.7874	4.2161	4.2161	2.1586	2.1586	5.2390	5.2390	1.0985	1.0985	6.6313	6.6313	2.1844	2.1786	2.1786	8.5979	7.7972	7.7972
C6	3.9319	2.5612	5.1215	1.5309	6.4574		7.6763	1.5295	4.2161	4.2161	2.7874	2.7874	5.2390	5.2390	2.1586	2.1586	6.6313	6.6313	1.0985	1.0985	8.5979	7.7972	7.7972	2.1844	2.1786	2.1786
C7	3.9272	5.1151	2.5548	6.4509	1.5295	7.6763		8.9907	4.2136	4.2136	5.2306	5.2306	2.7785	2.7785	6.6298	6.6298	2.1617	2.1617	7.7509	7.7509	1.0952	1.0963	1.0963	9.8521	9.1601	9.1601
C8	5.1151	3.9272	6.4509	2.5548	7.6763	1.5295	8.9907		5.2306	5.2306	4.2136	4.2136	6.6298	6.6298	2.7785	2.7785	7.7509	7.7509	2.1617	2.1617	9.8521	9.1601	9.1601	1.0952	1.0963	1.0963
H9	1.0993	2.1585	2.1584	2.7862	2.7874	4.2161	4.2136	5.2306		1.7556	2.5122	3.0649	3.0653	2.5128	3.1049	2.5609	2.5585	3.1027	4.4048	4.7417	4.8956	4.7737	4.4368	6.2110	5.4502	5.1577
H10	1.0993	2.1585	2.1584	2.7862	2.7874	4.2161	4.2136	5.2306	1.7556		3.0649	2.5122	2.5128	3.0653	2.5609	3.1049	3.1027	2.5585	4.7417	4.4048	4.8956	4.4368	4.7737	6.2110	5.1577	5.4502
H11	2.1585	1.0993	2.7862	2.1584	4.2161	2.7874	5.2306	4.2136	2.5122	3.0649		1.7556	3.1049	2.5609	3.0653	2.5128	4.4048	4.7417	2.5585	3.1027	6.2110	5.4502	5.1577	4.8956	4.7737	4.4368
H12	2.1585	1.0993	2.7862	2.1584	4.2161	2.7874	5.2306	4.2136	3.0649	2.5122	1.7556		2.5609	3.1049	2.5128	3.0653	4.7417	4.4048	3.1027	2.5585	6.2110	5.1577	5.4502	4.8956	4.4368	4.7737
H13	2.1589	2.7871	1.0994	4.2159	2.1586	5.2390	2.7785	6.6298	3.0653	2.5128	3.1049	2.5609		1.7556	4.4084	4.7451	3.0630	2.5103	5.4119	5.1194	3.7855	2.5968	3.1380	7.4010	6.7900	7.0148
H14	2.1589	2.7871	1.0994	4.2159	2.1586	5.2390	2.7785	6.6298	2.5128	3.0653	2.5609	3.1049	1.7556		4.7451	4.4084	2.5103	3.0630	5.1194	5.4119	3.7855	3.1380	2.5968	7.4010	7.0148	6.7900
H15	2.7871	2.1589	4.2159	1.0994	5.2390	2.1586	6.6298	2.7785	3.1049	2.5609	3.0653	2.5128	4.4084	4.7451		1.7556	5.4119	5.1194	3.0630	2.5103	7.4010	6.7900	7.0148	3.7855	2.5968	3.1380
H16	2.7871	2.1589	4.2159	1.0994	5.2390	2.1586	6.6298	2.7785	2.5609	3.1049	2.5128	3.0653	4.7451	4.4084	1.7556		5.1194	5.4119	2.5103	3.0630	7.4010	7.0148	6.7900	3.7855	3.1380	2.5968
H17	2.7842	4.2133	2.1565	5.2352	1.0985	6.6313	2.1617	7.7509	2.5585	3.1027	4.4048	4.7417	3.0630	2.5103	5.4119	5.1194		1.7548	6.7518	6.9761	2.5069	3.0800	2.5267	8.7118	7.9147	7.7162
H18	2.7842	4.2133	2.1565	5.2352	1.0985	6.6313	2.1617	7.7509	3.1027	2.5585	4.7417	4.4048	2.5103	3.0630	5.1194	5.4119	1.7548		6.9761	6.7518	2.5069	2.5267	3.0800	8.7118	7.7162	7.9147
H19	4.2133	2.7842	5.2352	2.1565	6.6313	1.0985	7.7509	2.1617	4.4048	4.7417	2.5585	3.1027	5.4119	5.1194	3.0630	2.5103	6.7518	6.9761		1.7548	8.7118	7.9147	7.7162	2.5069	3.0800	2.5267
H20	4.2133	2.7842	5.2352	2.1565	6.6313	1.0985	7.7509	2.1617	4.7417	4.4048	3.1027	2.5585	5.1194	5.4119	2.5103	3.0630	6.9761	6.7518	1.7548		8.7118	7.7162	7.9147	2.5069	2.5267	3.0800
H21	4.7395	6.0461	3.5087	7.2980	2.1844	8.5979	1.0952	9.8521	4.8956	4.8956	6.2110	6.2110	3.7855	3.7855	7.4010	7.4010	2.5069	2.5069	8.7118	8.7118		1.7701	1.7701	10.7561	9.9703	9.9703
H22	4.2484	5.2740	2.8212	6.6678	2.1786	7.7972	1.0963	9.1601	4.7737	4.4368	5.4502	5.1577	2.5968	3.1380	6.7900	7.0148	3.0800	2.5267	7.9147	7.7162	1.7701		1.7678	9.9703	9.2877	9.4545
H23	4.2484	5.2740	2.8212	6.6678	2.1786	7.7972	1.0963	9.1601	4.4368	4.7737	5.1577	5.4502	3.1380	2.5968	7.0148	6.7900	2.5267	3.0800	7.7162	7.9147	1.7701	1.7678		9.9703	9.4545	9.2877
H24	6.0461	4.7395	7.2980	3.5087	8.5979	2.1844	9.8521	1.0952	6.2110	6.2110	4.8956	4.8956	7.4010	7.4010	3.7855	3.7855	8.7118	8.7118	2.5069	2.5069	10.7561	9.9703	9.9703		1.7701	1.7701
H25	5.2740	4.2484	6.6678	2.8212	7.7972	2.1786	9.1601	1.0963	5.4502	5.1577	4.7737	4.4368	6.7900	7.0148	2.5968	3.1380	7.9147	7.7162	3.0800	2.5267	9.9703	9.2877	9.4545	1.7701		1.7678
H26	5.2740	4.2484	6.6678	2.8212	7.7972	2.1786	9.1601	1.0963	5.1577	5.4502	4.4368	4.7737	7.0148	6.7900	3.1380	2.5968	7.7162	7.9147	2.5267	3.0800	9.9703	9.4545	9.2877	1.7701	1.7678

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.573		C1	C2	H11	109.243
C1	C2	H12	109.243		C1	C3	C5	113.601
C1	C3	H13	109.294		C1	C3	H14	109.294
C2	C1	C3	113.573		C2	C1	H9	109.243
C2	C1	H10	109.243		C2	C4	C6	113.601
C2	C4	H15	109.294		C2	C4	H16	109.294
C3	C1	H9	109.263		C3	C1	H10	109.263
C3	C5	C7	113.192		C3	C5	H17	109.094
C3	C5	H18	109.094		C4	C2	H11	109.263
C4	C2	H12	109.263		C4	C6	C8	113.192
C4	C6	H19	109.094		C4	C6	H20	109.094
C5	C3	H13	109.206		C5	C3	H14	109.206
C5	C7	H21	111.588		C5	C7	H22	111.059
C5	C7	H23	111.059		C6	C4	H15	109.206
C6	C4	H16	109.206		C6	C8	H24	111.588
C6	C8	H25	111.059		C6	C8	H26	111.059
C7	C5	H17	109.596		C7	C5	H18	109.596
C8	C6	H19	109.596		C8	C6	H20	109.596
H9	C1	H10	105.978		H11	C2	H12	105.978
H13	C3	H14	105.957		H15	C4	H16	105.957
H17	C5	H18	106.017		H19	C6	H20	106.017
H21	C7	H22	107.743		H21	C7	H23	107.743
H22	C7	H23	107.465		H24	C8	H25	107.743
H24	C8	H26	107.743		H25	C8	H26	107.465

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.068
2	C	-0.068
3	C	-0.023
4	C	-0.023
5	C	-0.165
6	C	-0.165
7	C	-0.644
8	C	-0.644
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.102
13	H	0.096
14	H	0.096
15	H	0.096
16	H	0.096
17	H	0.070
18	H	0.070
19	H	0.070
20	H	0.070
21	H	0.093
22	H	0.135
23	H	0.135
24	H	0.093
25	H	0.135
26	H	0.135

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 -57.483 0.718 0.000 y 0.718 -56.551 0.000 z 0.000 0.000 -54.475

Traceless   x y z x -1.970 0.718 0.000 y 0.718 -0.572 0.000 z 0.000 0.000 2.542

Polar 3z2-r2 5.083 x2-y2 -0.932 xy 0.718 xz 0.000 yz 0.000

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

	x	y	z
x	16.568	-2.713	0.000
y	-2.713	18.047	0.000
z	0.000	0.000	13.364

<r²> (average value of r²) Ų

<r2>	683.857
(<r2>)1/2	26.151