All results from a given calculation for C₈H₁₈ (Octane)

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-315.510907
Energy at 298.15K	-315.530230
Nuclear repulsion energy	374.997574

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 B1B95/cc-pVDZ

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	3134	3012	0.00
2	Ag	3047	2929	0.00
3	Ag	3036	2918	0.00
4	Ag	3023	2906	0.00
5	Ag	3022	2905	0.00
6	Ag	1479	1422	0.00
7	Ag	1466	1410	0.00
8	Ag	1458	1402	0.00
9	Ag	1454	1398	0.00
10	Ag	1408	1353	0.00
11	Ag	1393	1338	0.00
12	Ag	1366	1313	0.00
13	Ag	1274	1225	0.00
14	Ag	1160	1115	0.00
15	Ag	1101	1058	0.00
16	Ag	1083	1041	0.00
17	Ag	1024	984	0.00
18	Ag	914	878	0.00
19	Ag	456	439	0.00
20	Ag	276	265	0.00
21	Ag	185	178	0.00
22	Au	3128	3006	96.85
23	Au	3090	2970	146.41
24	Au	3074	2955	0.58
25	Au	3052	2934	0.22
26	Au	1463	1406	13.39
27	Au	1318	1267	0.70
28	Au	1298	1248	0.20
29	Au	1217	1170	0.04
30	Au	1025	985	0.35
31	Au	866	833	1.06
32	Au	750	721	1.60
33	Au	736	707	6.21
34	Au	245	236	0.00
35	Au	163	156	0.00
36	Au	75	72	0.00
37	Au	46	44	0.00
38	Bg	3128	3006	0.00
39	Bg	3083	2964	0.00
40	Bg	3062	2943	0.00
41	Bg	3048	2929	0.00
42	Bg	1463	1406	0.00
43	Bg	1317	1266	0.00
44	Bg	1310	1259	0.00
45	Bg	1262	1213	0.00
46	Bg	1188	1142	0.00
47	Bg	949	912	0.00
48	Bg	794	764	0.00
49	Bg	736	707	0.00
50	Bg	248	239	0.00
51	Bg	140	135	0.00
52	Bg	109	105	0.00
53	Bu	3134	3012	68.58
54	Bu	3047	2929	68.74
55	Bu	3037	2919	160.38
56	Bu	3029	2911	33.57
57	Bu	3020	2903	2.44
58	Bu	1482	1425	8.57
59	Bu	1474	1416	1.44
60	Bu	1460	1403	0.91
61	Bu	1454	1398	0.13
62	Bu	1401	1346	3.17
63	Bu	1386	1332	1.01
64	Bu	1324	1273	3.06
65	Bu	1224	1177	5.94
66	Bu	1105	1062	2.50
67	Bu	1088	1046	0.74
68	Bu	1046	1005	0.38
69	Bu	897	862	3.76
70	Bu	464	446	0.10
71	Bu	323	310	0.04
72	Bu	77	74	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53804.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 51716.7 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 B1B95/cc-pVDZ

A	B	C
0.35894	0.01641	0.01606

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.761	0.000
C2	-0.001	-0.761	0.000
C3	-1.392	1.374	0.000
C4	1.392	-1.374	0.000
C5	-1.392	2.896	0.000
C6	1.392	-2.896	0.000
C7	-2.788	3.498	0.000
C8	2.788	-3.498	0.000
H9	0.560	1.125	0.880
H10	0.560	1.125	-0.880
H11	-0.560	-1.125	0.880
H12	-0.560	-1.125	-0.880
H13	-1.951	1.010	-0.880
H14	-1.951	1.010	0.880
H15	1.951	-1.010	-0.880
H16	1.951	-1.010	0.880
H17	-0.833	3.258	0.879
H18	-0.833	3.258	-0.879
H19	0.833	-3.258	0.879
H20	0.833	-3.258	-0.879
H21	-2.757	4.597	0.000
H22	-3.359	3.182	-0.886
H23	-3.359	3.182	0.886
H24	2.757	-4.597	0.000
H25	3.359	-3.182	-0.886
H26	3.359	-3.182	0.886

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		1.5222	1.5220	2.5480	2.5496	3.9130	3.9079	5.0901	1.1038	1.1038	2.1553	2.1553	2.1554	2.1554	2.7769	2.7769	2.7751	2.7751	4.1970	4.1970	4.7246	4.2349	4.2349	6.0252	5.2540	5.2540
C2	1.5222		2.5480	1.5220	3.9130	2.5496	5.0901	3.9079	2.1553	2.1553	1.1038	1.1038	2.7769	2.7769	2.1554	2.1554	4.1970	4.1970	2.7751	2.7751	6.0252	5.2540	5.2540	4.7246	4.2349	4.2349
C3	1.5220	2.5480		3.9116	1.5225	5.0977	2.5420	6.4196	2.1553	2.1553	2.7767	2.7767	1.1040	1.1040	4.1989	4.1989	2.1529	2.1529	5.2128	5.2128	3.5002	2.8146	2.8146	7.2709	6.6415	6.6415
C4	2.5480	1.5220	3.9116		5.0977	1.5225	6.4196	2.5420	2.7767	2.7767	2.1553	2.1553	4.1989	4.1989	1.1040	1.1040	5.2128	5.2128	2.1529	2.1529	7.2709	6.6415	6.6415	3.5002	2.8146	2.8146
C5	2.5496	3.9130	1.5225	5.0977		6.4271	1.5203	7.6397	2.7788	2.7788	4.1997	4.1997	2.1553	2.1553	5.2160	5.2160	1.1030	1.1030	6.6027	6.6027	2.1807	2.1760	2.1760	8.5653	7.7653	7.7653
C6	3.9130	2.5496	5.0977	1.5225	6.4271		7.6397	1.5203	4.1997	4.1997	2.7788	2.7788	5.2160	5.2160	2.1553	2.1553	6.6027	6.6027	1.1030	1.1030	8.5653	7.7653	7.7653	2.1807	2.1760	2.1760
C7	3.9079	5.0901	2.5420	6.4196	1.5203	7.6397		8.9468	4.1970	4.1970	5.2070	5.2070	2.7690	2.7690	6.5995	6.5995	2.1575	2.1575	7.7153	7.7153	1.0990	1.1005	1.1005	9.8123	9.1210	9.1210
C8	5.0901	3.9079	6.4196	2.5420	7.6397	1.5203	8.9468		5.2070	5.2070	4.1970	4.1970	6.5995	6.5995	2.7690	2.7690	7.7153	7.7153	2.1575	2.1575	9.8123	9.1210	9.1210	1.0990	1.1005	1.1005
H9	1.1038	2.1553	2.1553	2.7767	2.7788	4.1997	4.1970	5.2070		1.7596	2.5128	3.0676	3.0679	2.5131	3.0964	2.5479	2.5471	3.0955	4.3910	4.7303	4.8817	4.7649	4.4256	6.1919	5.4314	5.1363
H10	1.1038	2.1553	2.1553	2.7767	2.7788	4.1997	4.1970	5.2070	1.7596		3.0676	2.5128	2.5131	3.0679	2.5479	3.0964	3.0955	2.5471	4.7303	4.3910	4.8817	4.4256	4.7649	6.1919	5.1363	5.4314
H11	2.1553	1.1038	2.7767	2.1553	4.1997	2.7788	5.2070	4.1970	2.5128	3.0676		1.7596	3.0964	2.5479	3.0679	2.5131	4.3910	4.7303	2.5471	3.0955	6.1919	5.4314	5.1363	4.8817	4.7649	4.4256
H12	2.1553	1.1038	2.7767	2.1553	4.1997	2.7788	5.2070	4.1970	3.0676	2.5128	1.7596		2.5479	3.0964	2.5131	3.0679	4.7303	4.3910	3.0955	2.5471	6.1919	5.1363	5.4314	4.8817	4.4256	4.7649
H13	2.1554	2.7769	1.1040	4.1989	2.1553	5.2160	2.7690	6.5995	3.0679	2.5131	3.0964	2.5479		1.7595	4.3933	4.7326	3.0655	2.5106	5.3901	5.0950	3.7803	2.5884	3.1334	7.3739	6.7647	6.9914
H14	2.1554	2.7769	1.1040	4.1989	2.1553	5.2160	2.7690	6.5995	2.5131	3.0679	2.5479	3.0964	1.7595		4.7326	4.3933	2.5106	3.0655	5.0950	5.3901	3.7803	3.1334	2.5884	7.3739	6.9914	6.7647
H15	2.7769	2.1554	4.1989	1.1040	5.2160	2.1553	6.5995	2.7690	3.0964	2.5479	3.0679	2.5131	4.3933	4.7326		1.7595	5.3901	5.0950	3.0655	2.5106	7.3739	6.7647	6.9914	3.7803	2.5884	3.1334
H16	2.7769	2.1554	4.1989	1.1040	5.2160	2.1553	6.5995	2.7690	2.5479	3.0964	2.5131	3.0679	4.7326	4.3933	1.7595		5.0950	5.3901	2.5106	3.0655	7.3739	6.9914	6.7647	3.7803	3.1334	2.5884
H17	2.7751	4.1970	2.1529	5.2128	1.1030	6.6027	2.1575	7.7153	2.5471	3.0955	4.3910	4.7303	3.0655	2.5106	5.3901	5.0950		1.7586	6.7248	6.9510	2.5041	3.0829	2.5273	8.6806	7.8836	7.6834
H18	2.7751	4.1970	2.1529	5.2128	1.1030	6.6027	2.1575	7.7153	3.0955	2.5471	4.7303	4.3910	2.5106	3.0655	5.0950	5.3901	1.7586		6.9510	6.7248	2.5041	2.5273	3.0829	8.6806	7.6834	7.8836
H19	4.1970	2.7751	5.2128	2.1529	6.6027	1.1030	7.7153	2.1575	4.3910	4.7303	2.5471	3.0955	5.3901	5.0950	3.0655	2.5106	6.7248	6.9510		1.7586	8.6806	7.8836	7.6834	2.5041	3.0829	2.5273
H20	4.1970	2.7751	5.2128	2.1529	6.6027	1.1030	7.7153	2.1575	4.7303	4.3910	3.0955	2.5471	5.0950	5.3901	2.5106	3.0655	6.9510	6.7248	1.7586		8.6806	7.6834	7.8836	2.5041	2.5273	3.0829
H21	4.7246	6.0252	3.5002	7.2709	2.1807	8.5653	1.0990	9.8123	4.8817	4.8817	6.1919	6.1919	3.7803	3.7803	7.3739	7.3739	2.5041	2.5041	8.6806	8.6806		1.7747	1.7747	10.7206	9.9346	9.9346
H22	4.2349	5.2540	2.8146	6.6415	2.1760	7.7653	1.1005	9.1210	4.7649	4.4256	5.4314	5.1363	2.5884	3.1334	6.7647	6.9914	3.0829	2.5273	7.8836	7.6834	1.7747		1.7725	9.9346	9.2531	9.4213
H23	4.2349	5.2540	2.8146	6.6415	2.1760	7.7653	1.1005	9.1210	4.4256	4.7649	5.1363	5.4314	3.1334	2.5884	6.9914	6.7647	2.5273	3.0829	7.6834	7.8836	1.7747	1.7725		9.9346	9.4213	9.2531
H24	6.0252	4.7246	7.2709	3.5002	8.5653	2.1807	9.8123	1.0990	6.1919	6.1919	4.8817	4.8817	7.3739	7.3739	3.7803	3.7803	8.6806	8.6806	2.5041	2.5041	10.7206	9.9346	9.9346		1.7747	1.7747
H25	5.2540	4.2349	6.6415	2.8146	7.7653	2.1760	9.1210	1.1005	5.4314	5.1363	4.7649	4.4256	6.7647	6.9914	2.5884	3.1334	7.8836	7.6834	3.0829	2.5273	9.9346	9.2531	9.4213	1.7747		1.7725
H26	5.2540	4.2349	6.6415	2.8146	7.7653	2.1760	9.1210	1.1005	5.1363	5.4314	4.4256	4.7649	6.9914	6.7647	3.1334	2.5884	7.6834	7.8836	2.5273	3.0829	9.9346	9.4213	9.2531	1.7747	1.7725

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.655		C1	C2	H11	109.288
C1	C2	H12	109.288		C1	C3	C5	113.742
C1	C3	H13	109.302		C1	C3	H14	109.302
C2	C1	C3	113.655		C2	C1	H9	109.288
C2	C1	H10	109.288		C2	C4	C6	113.742
C2	C4	H15	109.302		C2	C4	H16	109.302
C3	C1	H9	109.301		C3	C1	H10	109.301
C3	C5	C7	113.319		C3	C5	H17	109.121
C3	C5	H18	109.121		C4	C2	H11	109.301
C4	C2	H12	109.301		C4	C6	C8	113.319
C4	C6	H19	109.121		C4	C6	H20	109.121
C5	C3	H13	109.254		C5	C3	H14	109.254
C5	C7	H21	111.711		C5	C7	H22	111.244
C5	C7	H23	111.244		C6	C4	H15	109.254
C6	C4	H16	109.254		C6	C8	H24	111.711
C6	C8	H25	111.244		C6	C8	H26	111.244
C7	C5	H17	109.636		C7	C5	H18	109.636
C8	C6	H19	109.636		C8	C6	H20	109.636
H9	C1	H10	105.703		H11	C2	H12	105.703
H13	C3	H14	105.675		H15	C4	H16	105.675
H17	C5	H18	105.727		H19	C6	H20	105.727
H21	C7	H22	107.577		H21	C7	H23	107.577
H22	C7	H23	107.272		H24	C8	H25	107.577
H24	C8	H26	107.577		H25	C8	H26	107.272

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.038
2	C	-0.038
3	C	-0.044
4	C	-0.044
5	C	-0.074
6	C	-0.074
7	C	-0.030
8	C	-0.030
9	H	0.017
10	H	0.017
11	H	0.017
12	H	0.017
13	H	0.016
14	H	0.016
15	H	0.016
16	H	0.016
17	H	0.020
18	H	0.020
19	H	0.020
20	H	0.020
21	H	0.025
22	H	0.028
23	H	0.028
24	H	0.025
25	H	0.028
26	H	0.028

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 -55.982 0.447 0.000 y 0.447 -55.274 0.000 z 0.000 0.000 -53.894

Traceless   x y z x -1.398 0.447 0.000 y 0.447 -0.336 0.000 z 0.000 0.000 1.734

Polar 3z2-r2 3.468 x2-y2 -0.708 xy 0.447 xz 0.000 yz 0.000

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

	x	y	z
x	14.146	-2.299	0.000
y	-2.299	15.583	0.000
z	0.000	0.000	11.848

<r²> (average value of r²) Ų

<r2>	677.644
(<r2>)1/2	26.032