CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-315.504151
Energy at 298.15K	-315.523255
Nuclear repulsion energy	370.770976

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3020	3004	0.00
2	A_g	2954	2938	0.00
3	A_g	2937	2921	0.00
4	A_g	2923	2907	0.00
5	A_g	2922	2906	0.00
6	A_g	1476	1468	0.00
7	A_g	1461	1453	0.00
8	A_g	1448	1440	0.00
9	A_g	1445	1437	0.00
10	A_g	1373	1366	0.00
11	A_g	1351	1344	0.00
12	A_g	1346	1339	0.00
13	A_g	1273	1266	0.00
14	A_g	1117	1111	0.00
15	A_g	1037	1031	0.00
16	A_g	1018	1012	0.00
17	A_g	969	964	0.00
18	A_g	877	872	0.00
19	A_g	454	451	0.00
20	A_g	265	263	0.00
21	A_g	187	186	0.00
22	A_u	3015	2999	129.32
23	A_u	2983	2966	142.48
24	A_u	2962	2945	1.97
25	A_u	2941	2925	0.13
26	A_u	1462	1454	8.07
27	A_u	1305	1298	0.40
28	A_u	1285	1278	0.25
29	A_u	1205	1199	0.01
30	A_u	1014	1008	0.20
31	A_u	858	853	0.64
32	A_u	738	734	1.01
33	A_u	716	713	5.13
34	A_u	237	235	0.00
35	A_u	158	157	0.00
36	A_u	72	71	0.00
37	A_u	44	44	0.01
38	B_g	3015	2998	0.00
39	B_g	2973	2956	0.00
40	B_g	2950	2933	0.00
41	B_g	2938	2922	0.00
42	B_g	1462	1454	0.00
43	B_g	1304	1297	0.00
44	B_g	1296	1289	0.00
45	B_g	1249	1242	0.00
46	B_g	1177	1170	0.00
47	B_g	939	934	0.00
48	B_g	785	781	0.00
49	B_g	719	715	0.00
50	B_g	240	238	0.00
51	B_g	136	136	0.00
52	B_g	106	106	0.00
53	B_u	3020	3004	86.54
54	B_u	2954	2938	89.50
55	B_u	2941	2924	167.33
56	B_u	2930	2914	3.44
57	B_u	2920	2904	1.61
58	B_u	1481	1473	2.03
59	B_u	1469	1461	0.95
60	B_u	1453	1445	0.58
61	B_u	1444	1436	0.30
62	B_u	1373	1366	0.83
63	B_u	1355	1348	1.96
64	B_u	1317	1309	4.94
65	B_u	1222	1215	13.73
66	B_u	1068	1062	2.56
67	B_u	1033	1027	0.10
68	B_u	977	972	0.37
69	B_u	861	856	2.05
70	B_u	453	451	0.15
71	B_u	325	323	0.06
72	B_u	78	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 52404.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 52116.2 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/6-31G(2df,p)

A	B	C
0.35302	0.01596	0.01563

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.772	0.000
C2	-0.003	-0.772	0.000
C3	-1.411	1.393	0.000
C4	1.411	-1.393	0.000
C5	-1.411	2.937	0.000
C6	1.411	-2.937	0.000
C7	-2.827	3.548	0.000
C8	2.827	-3.548	0.000
H9	0.562	1.136	0.883
H10	0.562	1.136	-0.883
H11	-0.562	-1.136	0.883
H12	-0.562	-1.136	-0.883
H13	-1.970	1.029	-0.882
H14	-1.970	1.029	0.882
H15	1.970	-1.029	-0.882
H16	1.970	-1.029	0.882
H17	-0.853	3.301	0.882
H18	-0.853	3.301	-0.882
H19	0.853	-3.301	0.882
H20	0.853	-3.301	-0.882
H21	-2.792	4.649	0.000
H22	-3.398	3.232	-0.889
H23	-3.398	3.232	0.889
H24	2.792	-4.649	0.000
H25	3.398	-3.232	-0.889
H26	3.398	-3.232	0.889

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		1.5446	1.5439	2.5828	2.5856	3.9677	3.9636	5.1611	1.1061	1.1061	2.1768	2.1768	2.1763	2.1763	2.8094	2.8094	2.8115	2.8115	4.2535	4.2535	4.7787	4.2902	4.2902	6.0962	5.3243	5.3243
C2	1.5446		2.5828	1.5439	3.9677	2.5856	5.1611	3.9636	2.1768	2.1768	1.1061	1.1061	2.8094	2.8094	2.1763	2.1763	4.2535	4.2535	2.8115	2.8115	6.0962	5.3243	5.3243	4.7787	4.2902	4.2902
C3	1.5439	2.5828		3.9653	1.5441	5.1685	2.5782	6.5091	2.1763	2.1763	2.8097	2.8097	1.1062	1.1062	4.2514	4.2514	2.1746	2.1746	5.2855	5.2855	3.5362	2.8495	2.8495	7.3596	6.7308	6.7308
C4	2.5828	1.5439	3.9653		5.1685	1.5441	6.5091	2.5782	2.8097	2.8097	2.1763	2.1763	4.2514	4.2514	1.1062	1.1062	5.2855	5.2855	2.1746	2.1746	7.3596	6.7308	6.7308	3.5362	2.8495	2.8495
C5	2.5856	3.9677	1.5441	5.1685		6.5169	1.5422	7.7467	2.8135	2.8135	4.2530	4.2530	2.1754	2.1754	5.2857	5.2857	1.1053	1.1053	6.6946	6.6946	2.1991	2.1970	2.1970	8.6721	7.8721	7.8721
C6	3.9677	2.5856	5.1685	1.5441	6.5169		7.7467	1.5422	4.2530	4.2530	2.8135	2.8135	5.2857	5.2857	2.1754	2.1754	6.6946	6.6946	1.1053	1.1053	8.6721	7.8721	7.8721	2.1991	2.1970	2.1970
C7	3.9636	5.1611	2.5782	6.5091	1.5422	7.7467		9.0724	4.2521	4.2521	5.2766	5.2766	2.8028	2.8028	6.6884	6.6884	2.1764	2.1764	7.8244	7.8244	1.1016	1.1027	1.1027	9.9371	9.2466	9.2466
C8	5.1611	3.9636	6.5091	2.5782	7.7467	1.5422	9.0724		5.2766	5.2766	4.2521	4.2521	6.6884	6.6884	2.8028	2.8028	7.8244	7.8244	2.1764	2.1764	9.9371	9.2466	9.2466	1.1016	1.1027	1.1027
H9	1.1061	2.1768	2.1763	2.8097	2.8135	4.2530	4.2521	5.2766		1.7651	2.5342	3.0883	3.0881	2.5341	3.1278	2.5824	2.5865	3.1310	4.4462	4.7836	4.9362	4.8180	4.4806	6.2617	5.5004	5.2074
H10	1.1061	2.1768	2.1763	2.8097	2.8135	4.2530	4.2521	5.2766	1.7651		3.0883	2.5342	2.5341	3.0881	2.5824	3.1278	3.1310	2.5865	4.7836	4.4462	4.9362	4.4806	4.8180	6.2617	5.2074	5.5004
H11	2.1768	1.1061	2.8097	2.1763	4.2530	2.8135	5.2766	4.2521	2.5342	3.0883		1.7651	3.1278	2.5824	3.0881	2.5341	4.4462	4.7836	2.5865	3.1310	6.2617	5.5004	5.2074	4.9362	4.8180	4.4806
H12	2.1768	1.1061	2.8097	2.1763	4.2530	2.8135	5.2766	4.2521	3.0883	2.5342	1.7651		2.5824	3.1278	2.5341	3.0881	4.7836	4.4462	3.1310	2.5865	6.2617	5.2074	5.5004	4.9362	4.4806	4.8180
H13	2.1763	2.8094	1.1062	4.2514	2.1754	5.2857	2.8028	6.6884	3.0881	2.5341	3.1278	2.5824		1.7646	4.4450	4.7825	3.0859	2.5318	5.4617	5.1689	3.8150	2.6250	3.1666	7.4624	6.8535	7.0786
H14	2.1763	2.8094	1.1062	4.2514	2.1754	5.2857	2.8028	6.6884	2.5341	3.0881	2.5824	3.1278	1.7646		4.7825	4.4450	2.5318	3.0859	5.1689	5.4617	3.8150	3.1666	2.6250	7.4624	7.0786	6.8535
H15	2.8094	2.1763	4.2514	1.1062	5.2857	2.1754	6.6884	2.8028	3.1278	2.5824	3.0881	2.5341	4.4450	4.7825		1.7646	5.4617	5.1689	3.0859	2.5318	7.4624	6.8535	7.0786	3.8150	2.6250	3.1666
H16	2.8094	2.1763	4.2514	1.1062	5.2857	2.1754	6.6884	2.8028	2.5824	3.1278	2.5341	3.0881	4.7825	4.4450	1.7646		5.1689	5.4617	2.5318	3.0859	7.4624	7.0786	6.8535	3.8150	3.1666	2.6250
H17	2.8115	4.2535	2.1746	5.2855	1.1053	6.6946	2.1764	7.8244	2.5865	3.1310	4.4462	4.7836	3.0859	2.5318	5.4617	5.1689		1.7640	6.8188	7.0432	2.5207	3.1016	2.5465	8.7895	7.9925	7.7939
H18	2.8115	4.2535	2.1746	5.2855	1.1053	6.6946	2.1764	7.8244	3.1310	2.5865	4.7836	4.4462	2.5318	3.0859	5.1689	5.4617	1.7640		7.0432	6.8188	2.5207	2.5465	3.1016	8.7895	7.7939	7.9925
H19	4.2535	2.8115	5.2855	2.1746	6.6946	1.1053	7.8244	2.1764	4.4462	4.7836	2.5865	3.1310	5.4617	5.1689	3.0859	2.5318	6.8188	7.0432		1.7640	8.7895	7.9925	7.7939	2.5207	3.1016	2.5465
H20	4.2535	2.8115	5.2855	2.1746	6.6946	1.1053	7.8244	2.1764	4.7836	4.4462	3.1310	2.5865	5.1689	5.4617	2.5318	3.0859	7.0432	6.8188	1.7640		8.7895	7.7939	7.9925	2.5207	2.5465	3.1016
H21	4.7787	6.0962	3.5362	7.3596	2.1991	8.6721	1.1016	9.9371	4.9362	4.9362	6.2617	6.2617	3.8150	3.8150	7.4624	7.4624	2.5207	2.5207	8.7895	8.7895		1.7792	1.7792	10.8449	10.0599	10.0599
H22	4.2902	5.3243	2.8495	6.7308	2.1970	7.8721	1.1027	9.2466	4.8180	4.4806	5.5004	5.2074	2.6250	3.1666	6.8535	7.0786	3.1016	2.5465	7.9925	7.7939	1.7792		1.7774	10.0599	9.3789	9.5458
H23	4.2902	5.3243	2.8495	6.7308	2.1970	7.8721	1.1027	9.2466	4.4806	4.8180	5.2074	5.5004	3.1666	2.6250	7.0786	6.8535	2.5465	3.1016	7.7939	7.9925	1.7792	1.7774		10.0599	9.5458	9.3789
H24	6.0962	4.7787	7.3596	3.5362	8.6721	2.1991	9.9371	1.1016	6.2617	6.2617	4.9362	4.9362	7.4624	7.4624	3.8150	3.8150	8.7895	8.7895	2.5207	2.5207	10.8449	10.0599	10.0599		1.7792	1.7792
H25	5.3243	4.2902	6.7308	2.8495	7.8721	2.1970	9.2466	1.1027	5.5004	5.2074	4.8180	4.4806	6.8535	7.0786	2.6250	3.1666	7.9925	7.7939	3.1016	2.5465	10.0599	9.3789	9.5458	1.7792		1.7774
H26	5.3243	4.2902	6.7308	2.8495	7.8721	2.1970	9.2466	1.1027	5.2074	5.5004	4.4806	4.8180	7.0786	6.8535	3.1666	2.6250	7.7939	7.9925	2.5465	3.1016	10.0599	9.5458	9.3789	1.7792	1.7774

picture of Octane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.497	C1	C2	H11	109.296
C1	C2	H12	109.296	C1	C3	C5	113.714
C1	C3	H13	109.299	C1	C3	H14	109.299
C2	C1	C3	113.497	C2	C1	H9	109.296
C2	C1	H10	109.296	C2	C4	C6	113.714
C2	C4	H15	109.299	C2	C4	H16	109.299
C3	C1	H9	109.305	C3	C1	H10	109.305
C3	C5	C7	113.313	C3	C5	H17	109.215
C3	C5	H18	109.215	C4	C2	H11	109.305
C4	C2	H12	109.305	C4	C6	C8	113.313
C4	C6	H19	109.215	C4	C6	H20	109.215
C5	C3	H13	109.215	C5	C3	H14	109.215
C5	C7	H21	111.480	C5	C7	H22	111.244
C5	C7	H23	111.244	C6	C4	H15	109.215
C6	C4	H16	109.215	C6	C8	H24	111.480
C6	C8	H25	111.244	C6	C8	H26	111.244
C7	C5	H17	109.475	C7	C5	H18	109.475
C8	C6	H19	109.475	C8	C6	H20	109.475
H9	C1	H10	105.859	H11	C2	H12	105.859
H13	C3	H14	105.795	H15	C4	H16	105.795
H17	C5	H18	105.879	H19	C6	H20	105.879
H21	C7	H22	107.639	H21	C7	H23	107.639
H22	C7	H23	107.396	H24	C8	H25	107.639
H24	C8	H26	107.639	H25	C8	H26	107.396

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.145
3	C	-0.121
4	C	-0.121
5	C	-0.126
6	C	-0.126
7	C	-0.341
8	C	-0.341
9	H	0.074
10	H	0.074
11	H	0.074
12	H	0.074
13	H	0.073
14	H	0.073
15	H	0.073
16	H	0.073
17	H	0.076
18	H	0.076
19	H	0.076
20	H	0.076
21	H	0.093
22	H	0.098
23	H	0.098
24	H	0.093
25	H	0.098
26	H	0.098

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	-56.143	0.652	0.000
y	0.652	-55.619	0.000
z	0.000	0.000	-53.955

Traceless
	x	y	z
x	-1.355	0.652	0.000
y	0.652	-0.570	0.000
z	0.000	0.000	1.926

Polar
3z²-r²	3.852
x²-y²	-0.523
xy	0.652
xz	0.000
yz	0.000

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

	x	y	z
x	14.095	-2.578	0.000
y	-2.578	15.807	0.000
z	0.000	0.000	11.759

<r²> (average value of r²) Å²

<r²>	695.111
(<r²>)^1/2	26.365

All results from a given calculation for C₈H₁₈ (Octane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C8H18 (Octane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₁₈ (Octane)