CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-315.514940
Energy at 298.15K	-315.534036
Nuclear repulsion energy	370.065728

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3018	3002	0.00
2	A_g	2953	2937	0.00
3	A_g	2938	2922	0.00
4	A_g	2925	2909	0.00
5	A_g	2923	2908	0.00
6	A_g	1476	1469	0.00
7	A_g	1464	1456	0.00
8	A_g	1455	1447	0.00
9	A_g	1451	1443	0.00
10	A_g	1376	1369	0.00
11	A_g	1353	1346	0.00
12	A_g	1344	1337	0.00
13	A_g	1268	1261	0.00
14	A_g	1114	1108	0.00
15	A_g	1030	1025	0.00
16	A_g	1013	1007	0.00
17	A_g	967	962	0.00
18	A_g	873	868	0.00
19	A_g	456	454	0.00
20	A_g	264	263	0.00
21	A_g	189	188	0.00
22	A_u	3014	2998	150.74
23	A_u	2984	2968	158.37
24	A_u	2964	2948	1.92
25	A_u	2944	2928	0.17
26	A_u	1466	1458	15.67
27	A_u	1302	1295	0.73
28	A_u	1282	1275	0.59
29	A_u	1202	1195	0.00
30	A_u	1015	1009	0.19
31	A_u	860	855	0.65
32	A_u	740	736	1.05
33	A_u	716	712	4.18
34	A_u	236	235	0.00
35	A_u	158	157	0.00
36	A_u	71	70	0.01
37	A_u	46	45	0.00
38	B_g	3014	2998	0.00
39	B_g	2975	2959	0.00
40	B_g	2952	2937	0.00
41	B_g	2941	2926	0.00
42	B_g	1466	1458	0.00
43	B_g	1302	1295	0.00
44	B_g	1293	1286	0.00
45	B_g	1246	1239	0.00
46	B_g	1171	1165	0.00
47	B_g	941	936	0.00
48	B_g	788	784	0.00
49	B_g	720	716	0.00
50	B_g	239	238	0.00
51	B_g	137	136	0.00
52	B_g	108	107	0.00
53	B_u	3018	3002	100.57
54	B_u	2952	2937	109.86
55	B_u	2941	2925	205.57
56	B_u	2931	2915	7.44
57	B_u	2921	2906	2.52
58	B_u	1481	1473	8.66
59	B_u	1470	1463	2.69
60	B_u	1458	1450	1.29
61	B_u	1450	1443	0.09
62	B_u	1376	1368	2.46
63	B_u	1357	1349	2.50
64	B_u	1312	1305	3.19
65	B_u	1218	1212	4.89
66	B_u	1065	1059	4.25
67	B_u	1027	1022	0.28
68	B_u	972	967	0.62
69	B_u	858	854	2.42
70	B_u	454	451	0.17
71	B_u	327	326	0.03
72	B_u	78	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 52401.8 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 52124.1 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 BLYP/6-31+G**

A	B	C
0.35296	0.01588	0.01555

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.773	0.000
C2	-0.003	-0.773	0.000
C3	-1.412	1.400	0.000
C4	1.412	-1.400	0.000
C5	-1.412	2.946	0.000
C6	1.412	-2.946	0.000
C7	-2.829	3.562	0.000
C8	2.829	-3.562	0.000
H9	0.561	1.136	0.885
H10	0.561	1.136	-0.885
H11	-0.561	-1.136	0.885
H12	-0.561	-1.136	-0.885
H13	-1.971	1.037	-0.884
H14	-1.971	1.037	0.884
H15	1.971	-1.037	-0.884
H16	1.971	-1.037	0.884
H17	-0.854	3.309	0.884
H18	-0.854	3.309	-0.884
H19	0.854	-3.309	0.884
H20	0.854	-3.309	-0.884
H21	-2.789	4.664	0.000
H22	-3.401	3.247	-0.890
H23	-3.401	3.247	0.890
H24	2.789	-4.664	0.000
H25	3.401	-3.247	-0.890
H26	3.401	-3.247	0.890

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		1.5469	1.5467	2.5897	2.5926	3.9776	3.9738	5.1748	1.1071	1.1071	2.1783	2.1783	2.1785	2.1785	2.8165	2.8165	2.8188	2.8188	4.2631	4.2631	4.7884	4.3007	4.3007	6.1095	5.3390	5.3390
C2	1.5469		2.5897	1.5467	3.9776	2.5926	5.1748	3.9738	2.1783	2.1783	1.1071	1.1071	2.8165	2.8165	2.1785	2.1785	4.2631	4.2631	2.8188	2.8188	6.1095	5.3390	5.3390	4.7884	4.3007	4.3007
C3	1.5467	2.5897		3.9756	1.5467	5.1823	2.5851	6.5263	2.1783	2.1783	2.8164	2.8164	1.1073	1.1073	4.2612	4.2612	2.1770	2.1770	5.2997	5.2997	3.5429	2.8571	2.8571	7.3762	6.7486	6.7486
C4	2.5897	1.5467	3.9756		5.1823	1.5467	6.5263	2.5851	2.8164	2.8164	2.1783	2.1783	4.2612	4.2612	1.1073	1.1073	5.2997	5.2997	2.1770	2.1770	7.3762	6.7486	6.7486	3.5429	2.8571	2.8571
C5	2.5926	3.9776	1.5467	5.1823		6.5339	1.5449	7.7674	2.8203	2.8203	4.2622	4.2622	2.1771	2.1771	5.2998	5.2998	1.1063	1.1063	6.7116	6.7116	2.2016	2.1999	2.1999	8.6924	7.8937	7.8937
C6	3.9776	2.5926	5.1823	1.5467	6.5339		7.7674	1.5449	4.2622	4.2622	2.8203	2.8203	5.2998	5.2998	2.1771	2.1771	6.7116	6.7116	1.1063	1.1063	8.6924	7.8937	7.8937	2.2016	2.1999	2.1999
C7	3.9738	5.1748	2.5851	6.5263	1.5449	7.7674		9.0964	4.2616	4.2616	5.2902	5.2902	2.8092	2.8092	6.7054	6.7054	2.1781	2.1781	7.8455	7.8455	1.1028	1.1038	1.1038	9.9607	9.2714	9.2714
C8	5.1748	3.9738	6.5263	2.5851	7.7674	1.5449	9.0964		5.2902	5.2902	4.2616	4.2616	6.7054	6.7054	2.8092	2.8092	7.8455	7.8455	2.1781	2.1781	9.9607	9.2714	9.2714	1.1028	1.1038	1.1038
H9	1.1071	2.1783	2.1783	2.8164	2.8203	4.2622	4.2616	5.2902		1.7690	2.5336	3.0901	3.0903	2.5340	3.1361	2.5896	2.5939	3.1394	4.4545	4.7926	4.9454	4.8278	4.4898	6.2750	5.5155	5.2221
H10	1.1071	2.1783	2.1783	2.8164	2.8203	4.2622	4.2616	5.2902	1.7690		3.0901	2.5336	2.5340	3.0903	2.5896	3.1361	3.1394	2.5939	4.7926	4.4545	4.9454	4.4898	4.8278	6.2750	5.2221	5.5155
H11	2.1783	1.1071	2.8164	2.1783	4.2622	2.8203	5.2902	4.2616	2.5336	3.0901		1.7690	3.1361	2.5896	3.0903	2.5340	4.4545	4.7926	2.5939	3.1394	6.2750	5.5155	5.2221	4.9454	4.8278	4.4898
H12	2.1783	1.1071	2.8164	2.1783	4.2622	2.8203	5.2902	4.2616	3.0901	2.5336	1.7690		2.5896	3.1361	2.5340	3.0903	4.7926	4.4545	3.1394	2.5939	6.2750	5.2221	5.5155	4.9454	4.4898	4.8278
H13	2.1785	2.8165	1.1073	4.2612	2.1771	5.2998	2.8092	6.7054	3.0903	2.5340	3.1361	2.5896		1.7688	4.4536	4.7920	3.0881	2.5318	5.4768	5.1835	3.8216	2.6326	3.1748	7.4790	6.8707	7.0961
H14	2.1785	2.8165	1.1073	4.2612	2.1771	5.2998	2.8092	6.7054	2.5340	3.0903	2.5896	3.1361	1.7688		4.7920	4.4536	2.5318	3.0881	5.1835	5.4768	3.8216	3.1748	2.6326	7.4790	7.0961	6.8707
H15	2.8165	2.1785	4.2612	1.1073	5.2998	2.1771	6.7054	2.8092	3.1361	2.5896	3.0903	2.5340	4.4536	4.7920		1.7688	5.4768	5.1835	3.0881	2.5318	7.4790	6.8707	7.0961	3.8216	2.6326	3.1748
H16	2.8165	2.1785	4.2612	1.1073	5.2998	2.1771	6.7054	2.8092	2.5896	3.1361	2.5340	3.0903	4.7920	4.4536	1.7688		5.1835	5.4768	2.5318	3.0881	7.4790	7.0961	6.8707	3.8216	3.1748	2.6326
H17	2.8188	4.2631	2.1770	5.2997	1.1063	6.7116	2.1781	7.8455	2.5939	3.1394	4.4545	4.7926	3.0881	2.5318	5.4768	5.1835		1.7677	6.8354	7.0602	2.5220	3.1043	2.5475	8.8103	8.0149	7.8160
H18	2.8188	4.2631	2.1770	5.2997	1.1063	6.7116	2.1781	7.8455	3.1394	2.5939	4.7926	4.4545	2.5318	3.0881	5.1835	5.4768	1.7677		7.0602	6.8354	2.5220	2.5475	3.1043	8.8103	7.8160	8.0149
H19	4.2631	2.8188	5.2997	2.1770	6.7116	1.1063	7.8455	2.1781	4.4545	4.7926	2.5939	3.1394	5.4768	5.1835	3.0881	2.5318	6.8354	7.0602		1.7677	8.8103	8.0149	7.8160	2.5220	3.1043	2.5475
H20	4.2631	2.8188	5.2997	2.1770	6.7116	1.1063	7.8455	2.1781	4.7926	4.4545	3.1394	2.5939	5.1835	5.4768	2.5318	3.0881	7.0602	6.8354	1.7677		8.8103	7.8160	8.0149	2.5220	2.5475	3.1043
H21	4.7884	6.1095	3.5429	7.3762	2.2016	8.6924	1.1028	9.9607	4.9454	4.9454	6.2750	6.2750	3.8216	3.8216	7.4790	7.4790	2.5220	2.5220	8.8103	8.8103		1.7812	1.7812	10.8682	10.0841	10.0841
H22	4.3007	5.3390	2.8571	6.7486	2.1999	7.8937	1.1038	9.2714	4.8278	4.4898	5.5155	5.2221	2.6326	3.1748	6.8707	7.0961	3.1043	2.5475	8.0149	7.8160	1.7812		1.7804	10.0841	9.4042	9.5712
H23	4.3007	5.3390	2.8571	6.7486	2.1999	7.8937	1.1038	9.2714	4.4898	4.8278	5.2221	5.5155	3.1748	2.6326	7.0961	6.8707	2.5475	3.1043	7.8160	8.0149	1.7812	1.7804		10.0841	9.5712	9.4042
H24	6.1095	4.7884	7.3762	3.5429	8.6924	2.2016	9.9607	1.1028	6.2750	6.2750	4.9454	4.9454	7.4790	7.4790	3.8216	3.8216	8.8103	8.8103	2.5220	2.5220	10.8682	10.0841	10.0841		1.7812	1.7812
H25	5.3390	4.3007	6.7486	2.8571	7.8937	2.1999	9.2714	1.1038	5.5155	5.2221	4.8278	4.4898	6.8707	7.0961	2.6326	3.1748	8.0149	7.8160	3.1043	2.5475	10.0841	9.4042	9.5712	1.7812		1.7804
H26	5.3390	4.3007	6.7486	2.8571	7.8937	2.1999	9.2714	1.1038	5.2221	5.5155	4.4898	4.8278	7.0961	6.8707	3.1748	2.6326	7.8160	8.0149	2.5475	3.1043	10.0841	9.5712	9.4042	1.7812	1.7804

picture of Octane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.676	C1	C2	H11	109.202
C1	C2	H12	109.202	C1	C3	C5	113.880
C1	C3	H13	109.216	C1	C3	H14	109.216
C2	C1	C3	113.676	C2	C1	H9	109.202
C2	C1	H10	109.202	C2	C4	C6	113.880
C2	C4	H15	109.216	C2	C4	H16	109.216
C3	C1	H9	109.212	C3	C1	H10	109.212
C3	C5	C7	113.472	C3	C5	H17	109.154
C3	C5	H18	109.154	C4	C2	H11	109.212
C4	C2	H12	109.212	C4	C6	C8	113.472
C4	C6	H19	109.154	C4	C6	H20	109.154
C5	C3	H13	109.110	C5	C3	H14	109.110
C5	C7	H21	111.419	C5	C7	H22	111.219
C5	C7	H23	111.219	C6	C4	H15	109.110
C6	C4	H16	109.110	C6	C8	H24	111.419
C6	C8	H25	111.219	C6	C8	H26	111.219
C7	C5	H17	109.369	C7	C5	H18	109.369
C8	C6	H19	109.369	C8	C6	H20	109.369
H9	C1	H10	106.057	H11	C2	H12	106.057
H13	C3	H14	106.013	H15	C4	H16	106.013
H17	C5	H18	106.057	H19	C6	H20	106.057
H21	C7	H22	107.645	H21	C7	H23	107.645
H22	C7	H23	107.503	H24	C8	H25	107.645
H24	C8	H26	107.645	H25	C8	H26	107.503

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.158
2	C	-0.158
3	C	-0.245
4	C	-0.245
5	C	-0.097
6	C	-0.097
7	C	-0.725
8	C	-0.725
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.132
14	H	0.132
15	H	0.132
16	H	0.132
17	H	0.134
18	H	0.134
19	H	0.134
20	H	0.134
21	H	0.140
22	H	0.144
23	H	0.144
24	H	0.140
25	H	0.144
26	H	0.144

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	-58.404	0.536	0.000
y	0.536	-57.447	0.000
z	0.000	0.000	-55.535

Traceless
	x	y	z
x	-1.914	0.536	0.000
y	0.536	-0.477	0.000
z	0.000	0.000	2.391

Polar
3z²-r²	4.782
x²-y²	-0.958
xy	0.536
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	15.796	-2.417	0.000
y	-2.417	17.195	0.000
z	0.000	0.000	12.707

<r²> (average value of r²) Å²

<r²>	699.613
(<r²>)^1/2	26.450

All results from a given calculation for C₈H₁₈ (Octane)

using model chemistry: BLYP/6-31+G**

States and conformations

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All results from a given calculation for C8H18 (Octane)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₈H₁₈ (Octane)