All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-313.634990
Energy at 298.15K	-313.654567
HF Energy	-313.634990
Nuclear repulsion energy	373.924865

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 HSEh1PBE/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	3140	3025	0.00
2	Ag	3062	2950	0.00
3	Ag	3060	2948	0.00
4	Ag	3047	2935	0.00
5	Ag	3043	2932	0.00
6	Ag	1568	1511	0.00
7	Ag	1553	1496	0.00
8	Ag	1543	1486	0.00
9	Ag	1538	1481	0.00
10	Ag	1456	1403	0.00
11	Ag	1409	1357	0.00
12	Ag	1402	1350	0.00
13	Ag	1344	1294	0.00
14	Ag	1177	1134	0.00
15	Ag	1090	1050	0.00
16	Ag	1067	1028	0.00
17	Ag	1018	980	0.00
18	Ag	923	889	0.00
19	Ag	482	464	0.00
20	Ag	280	269	0.00
21	Ag	200	192	0.00
22	Au	3139	3023	126.58
23	Au	3119	3005	54.75
24	Au	3096	2983	0.37
25	Au	3074	2961	0.08
26	Au	1563	1506	20.84
27	Au	1381	1331	0.58
28	Au	1362	1312	0.20
29	Au	1273	1226	0.28
30	Au	1089	1049	0.88
31	Au	913	880	2.15
32	Au	778	749	2.95
33	Au	749	722	12.40
34	Au	249	240	0.00
35	Au	167	161	0.00
36	Au	76	73	0.00
37	Au	47	45	0.00
38	Bg	3138	3023	0.00
39	Bg	3108	2994	0.00
40	Bg	3084	2971	0.00
41	Bg	3070	2957	0.00
42	Bg	1563	1506	0.00
43	Bg	1383	1332	0.00
44	Bg	1369	1318	0.00
45	Bg	1323	1275	0.00
46	Bg	1232	1187	0.00
47	Bg	1004	968	0.00
48	Bg	832	802	0.00
49	Bg	754	727	0.00
50	Bg	252	243	0.00
51	Bg	143	138	0.00
52	Bg	113	108	0.00
53	Bu	3140	3025	63.05
54	Bu	3064	2951	148.98
55	Bu	3060	2948	28.09
56	Bu	3054	2942	5.54
57	Bu	3043	2931	0.72
58	Bu	1569	1511	21.50
59	Bu	1560	1503	5.51
60	Bu	1546	1490	0.79
61	Bu	1537	1480	0.00
62	Bu	1457	1403	15.12
63	Bu	1411	1359	2.74
64	Bu	1384	1333	0.49
65	Bu	1295	1247	3.00
66	Bu	1129	1088	22.80
67	Bu	1083	1044	0.68
68	Bu	1023	985	0.35
69	Bu	907	873	5.78
70	Bu	480	463	0.15
71	Bu	345	333	0.14
72	Bu	85	82	0.02

Unscaled Zero Point Vibrational Energy (zpe) 55006.7 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 52987.9 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 HSEh1PBE/3-21G

A	B	C
0.35231	0.01635	0.01600

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.768	0.000
C2	-0.002	-0.768	0.000
C3	-1.415	1.360	0.000
C4	1.415	-1.360	0.000
C5	-1.415	2.896	0.000
C6	1.415	-2.896	0.000
C7	-2.838	3.471	0.000
C8	2.838	-3.471	0.000
H9	0.546	1.129	0.885
H10	0.546	1.129	-0.885
H11	-0.546	-1.129	0.885
H12	-0.546	-1.129	-0.885
H13	-1.959	0.999	-0.885
H14	-1.959	0.999	0.885
H15	1.959	-0.999	-0.885
H16	1.959	-0.999	0.885
H17	-0.869	3.255	0.884
H18	-0.869	3.255	-0.884
H19	0.869	-3.255	0.884
H20	0.869	-3.255	-0.884
H21	-2.826	4.566	0.000
H22	-3.388	3.134	-0.887
H23	-3.388	3.134	0.887
H24	2.826	-4.566	0.000
H25	3.388	-3.134	-0.887
H26	3.388	-3.134	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		1.5357	1.5353	2.5542	2.5563	3.9266	3.9205	5.1000	1.0998	1.0998	2.1635	2.1635	2.1639	2.1639	2.7813	2.7813	2.7794	2.7794	4.2089	4.2089	4.7354	4.2278	4.2278	6.0356	5.2416	5.2416
C2	1.5357		2.5542	1.5353	3.9266	2.5563	5.1000	3.9205	2.1635	2.1635	1.0998	1.0998	2.7813	2.7813	2.1639	2.1639	4.2089	4.2089	2.7794	2.7794	6.0356	5.2416	5.2416	4.7354	4.2278	4.2278
C3	1.5353	2.5542		3.9249	1.5357	5.1106	2.5458	6.4360	2.1637	2.1637	2.7806	2.7806	1.0999	1.0999	4.2108	4.2108	2.1606	2.1606	5.2244	5.2244	3.5031	2.7976	2.7976	7.2873	6.6367	6.6367
C4	2.5542	1.5353	3.9249		5.1106	1.5357	6.4360	2.5458	2.7806	2.7806	2.1637	2.1637	4.2108	4.2108	1.0999	1.0999	5.2244	5.2244	2.1606	2.1606	7.2873	6.6367	6.6367	3.5031	2.7976	2.7976
C5	2.5563	3.9266	1.5357	5.1106		6.4458	1.5351	7.6563	2.7839	2.7839	4.2113	4.2113	2.1628	2.1628	5.2283	5.2283	1.0988	1.0988	6.6202	6.6202	2.1868	2.1763	2.1763	8.5829	7.7593	7.7593
C6	3.9266	2.5563	5.1106	1.5357	6.4458		7.6563	1.5351	4.2113	4.2113	2.7839	2.7839	5.2283	5.2283	2.1628	2.1628	6.6202	6.6202	1.0988	1.0988	8.5829	7.7593	7.7593	2.1868	2.1763	2.1763
C7	3.9205	5.1000	2.5458	6.4360	1.5351	7.6563		8.9667	4.2096	4.2096	5.2146	5.2146	2.7686	2.7686	6.6162	6.6162	2.1687	2.1687	7.7304	7.7304	1.0958	1.0967	1.0967	9.8323	9.1196	9.1196
C8	5.1000	3.9205	6.4360	2.5458	7.6563	1.5351	8.9667		5.2146	5.2146	4.2096	4.2096	6.6162	6.6162	2.7686	2.7686	7.7304	7.7304	2.1687	2.1687	9.8323	9.1196	9.1196	1.0958	1.0967	1.0967
H9	1.0998	2.1635	2.1637	2.7806	2.7839	4.2113	4.2096	5.2146		1.7697	2.5080	3.0695	3.0701	2.5089	3.1073	2.5542	2.5541	3.1068	4.3954	4.7380	4.8959	4.7577	4.4153	6.1980	5.4208	5.1229
H10	1.0998	2.1635	2.1637	2.7806	2.7839	4.2113	4.2096	5.2146	1.7697		3.0695	2.5080	2.5089	3.0701	2.5542	3.1073	3.1068	2.5541	4.7380	4.3954	4.8959	4.4153	4.7577	6.1980	5.1229	5.4208
H11	2.1635	1.0998	2.7806	2.1637	4.2113	2.7839	5.2146	4.2096	2.5080	3.0695		1.7697	3.1073	2.5542	3.0701	2.5089	4.3954	4.7380	2.5541	3.1068	6.1980	5.4208	5.1229	4.8959	4.7577	4.4153
H12	2.1635	1.0998	2.7806	2.1637	4.2113	2.7839	5.2146	4.2096	3.0695	2.5080	1.7697		2.5542	3.1073	2.5089	3.0701	4.7380	4.3954	3.1068	2.5541	6.1980	5.1229	5.4208	4.8959	4.4153	4.7577
H13	2.1639	2.7813	1.0999	4.2108	2.1628	5.2283	2.7686	6.6162	3.0701	2.5089	3.1073	2.5542		1.7692	4.3985	4.7410	3.0667	2.5054	5.4058	5.1083	3.7764	2.5688	3.1207	7.3927	6.7579	6.9864
H14	2.1639	2.7813	1.0999	4.2108	2.1628	5.2283	2.7686	6.6162	2.5089	3.0701	2.5542	3.1073	1.7692		4.7410	4.3985	2.5054	3.0667	5.1083	5.4058	3.7764	3.1207	2.5688	7.3927	6.9864	6.7579
H15	2.7813	2.1639	4.2108	1.0999	5.2283	2.1628	6.6162	2.7686	3.1073	2.5542	3.0701	2.5089	4.3985	4.7410		1.7692	5.4058	5.1083	3.0667	2.5054	7.3927	6.7579	6.9864	3.7764	2.5688	3.1207
H16	2.7813	2.1639	4.2108	1.0999	5.2283	2.1628	6.6162	2.7686	2.5542	3.1073	2.5089	3.0701	4.7410	4.3985	1.7692		5.1083	5.4058	2.5054	3.0667	7.3927	6.9864	6.7579	3.7764	3.1207	2.5688
H17	2.7794	4.2089	2.1606	5.2244	1.0988	6.6202	2.1687	7.7304	2.5541	3.1068	4.3954	4.7380	3.0667	2.5054	5.4058	5.1083		1.7678	6.7377	6.9657	2.5157	3.0810	2.5210	8.6952	7.8787	7.6771
H18	2.7794	4.2089	2.1606	5.2244	1.0988	6.6202	2.1687	7.7304	3.1068	2.5541	4.7380	4.3954	2.5054	3.0667	5.1083	5.4058	1.7678		6.9657	6.7377	2.5157	2.5210	3.0810	8.6952	7.6771	7.8787
H19	4.2089	2.7794	5.2244	2.1606	6.6202	1.0988	7.7304	2.1687	4.3954	4.7380	2.5541	3.1068	5.4058	5.1083	3.0667	2.5054	6.7377	6.9657		1.7678	8.6952	7.8787	7.6771	2.5157	3.0810	2.5210
H20	4.2089	2.7794	5.2244	2.1606	6.6202	1.0988	7.7304	2.1687	4.7380	4.3954	3.1068	2.5541	5.1083	5.4058	2.5054	3.0667	6.9657	6.7377	1.7678		8.6952	7.6771	7.8787	2.5157	2.5210	3.0810
H21	4.7354	6.0356	3.5031	7.2873	2.1868	8.5829	1.0958	9.8323	4.8959	4.8959	6.1980	6.1980	3.7764	3.7764	7.3927	7.3927	2.5157	2.5157	8.6952	8.6952		1.7763	1.7763	10.7400	9.9342	9.9342
H22	4.2278	5.2416	2.7976	6.6367	2.1763	7.7593	1.0967	9.1196	4.7577	4.4153	5.4208	5.1229	2.5688	3.1207	6.7579	6.9864	3.0810	2.5210	7.8787	7.6771	1.7763		1.7748	9.9342	9.2298	9.3989
H23	4.2278	5.2416	2.7976	6.6367	2.1763	7.7593	1.0967	9.1196	4.4153	4.7577	5.1229	5.4208	3.1207	2.5688	6.9864	6.7579	2.5210	3.0810	7.6771	7.8787	1.7763	1.7748		9.9342	9.3989	9.2298
H24	6.0356	4.7354	7.2873	3.5031	8.5829	2.1868	9.8323	1.0958	6.1980	6.1980	4.8959	4.8959	7.3927	7.3927	3.7764	3.7764	8.6952	8.6952	2.5157	2.5157	10.7400	9.9342	9.9342		1.7763	1.7763
H25	5.2416	4.2278	6.6367	2.7976	7.7593	2.1763	9.1196	1.0967	5.4208	5.1229	4.7577	4.4153	6.7579	6.9864	2.5688	3.1207	7.8787	7.6771	3.0810	2.5210	9.9342	9.2298	9.3989	1.7763		1.7748
H26	5.2416	4.2278	6.6367	2.7976	7.7593	2.1763	9.1196	1.0967	5.1229	5.4208	4.4153	4.7577	6.9864	6.7579	3.1207	2.5688	7.6771	7.8787	2.5210	3.0810	9.9342	9.3989	9.2298	1.7763	1.7748

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.553		C1	C2	H11	109.232
C1	C2	H12	109.232		C1	C3	C5	112.690
C1	C3	H13	109.281		C1	C3	H14	109.281
C2	C1	C3	112.553		C2	C1	H9	109.232
C2	C1	H10	109.232		C2	C4	C6	112.690
C2	C4	H15	109.281		C2	C4	H16	109.281
C3	C1	H9	109.270		C3	C1	H10	109.270
C3	C5	C7	111.996		C3	C5	H17	109.066
C3	C5	H18	109.066		C4	C2	H11	109.270
C4	C2	H12	109.270		C4	C6	C8	111.996
C4	C6	H19	109.066		C4	C6	H20	109.066
C5	C3	H13	109.175		C5	C3	H14	109.175
C5	C7	H21	111.348		C5	C7	H22	110.460
C5	C7	H23	110.460		C6	C4	H15	109.175
C6	C4	H16	109.175		C6	C8	H24	111.348
C6	C8	H25	110.460		C6	C8	H26	110.460
C7	C5	H17	109.740		C7	C5	H18	109.740
C8	C6	H19	109.740		C8	C6	H20	109.740
H9	C1	H10	107.135		H11	C2	H12	107.135
H13	C3	H14	107.082		H15	C4	H16	107.082
H17	C5	H18	107.105		H19	C6	H20	107.105
H21	C7	H22	108.223		H21	C7	H23	108.223
H22	C7	H23	108.020		H24	C8	H25	108.223
H24	C8	H26	108.223		H25	C8	H26	108.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.415
2	C	-0.415
3	C	-0.409
4	C	-0.409
5	C	-0.435
6	C	-0.435
7	C	-0.621
8	C	-0.621
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.208
13	H	0.207
14	H	0.207
15	H	0.207
16	H	0.207
17	H	0.211
18	H	0.211
19	H	0.211
20	H	0.211
21	H	0.210
22	H	0.209
23	H	0.209
24	H	0.210
25	H	0.209
26	H	0.209

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 -55.400 0.277 0.000 y 0.277 -55.020 0.000 z 0.000 0.000 -53.853

Traceless   x y z x -0.964 0.277 0.000 y 0.277 -0.394 0.000 z 0.000 0.000 1.358

Polar 3z2-r2 2.715 x2-y2 -0.380 xy 0.277 xz 0.000 yz 0.000

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

	x	y	z
x	12.382	-1.998	0.000
y	-1.998	13.685	0.000
z	0.000	0.000	10.726

<r²> (average value of r²) Ų

<r2>	679.772
(<r2>)1/2	26.072