CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

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

	hartrees
Energy at 0K	-354.112143
Energy at 298.15K
HF Energy	-352.517660
Nuclear repulsion energy	445.050249

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 CCD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)

A	B	C
0.31110	0.01158	0.01138

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.276	-0.482
C3	0.000	-1.276	-0.482
C4	0.000	2.552	0.361
C5	0.000	-2.552	0.361
C6	0.000	3.829	-0.481
C7	0.000	-3.829	-0.481
C8	0.000	5.098	0.373
C9	0.000	-5.098	0.373
H10	0.877	0.000	1.019
H11	-0.877	0.000	1.019
H12	0.877	1.276	-1.140
H13	-0.877	1.276	-1.140
H14	-0.877	-1.276	-1.140
H15	0.877	-1.276	-1.140
H16	0.877	2.552	1.020
H17	-0.877	2.552	1.020
H18	-0.877	-2.552	1.020
H19	0.877	-2.552	1.020
H20	-0.876	3.828	-1.138
H21	0.876	3.828	-1.138
H22	0.876	-3.828	-1.138
H23	-0.876	-3.828	-1.138
H24	0.000	5.997	-0.246
H25	-0.882	5.135	1.017
H26	0.882	5.135	1.017
H27	0.000	-5.997	-0.246
H28	0.882	-5.135	1.017
H29	-0.882	-5.135	1.017

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5295	1.5295	2.5518	2.5518	3.9202	3.9202	5.0975	5.0975	1.0963	1.0963	2.1566	2.1566	2.1566	2.1566	2.7779	2.7779	2.7779	2.7779	4.2031	4.2031	4.2031	4.2031	6.0276	5.2512	5.2512	6.0276	5.2512	5.2512
C2	1.5295		2.5521	1.5293	3.9197	2.5526	5.1047	3.9160	6.4307	2.1566	2.1566	1.0963	1.0963	2.7776	2.7776	2.1570	2.1570	4.2048	4.2048	2.7765	2.7765	5.2198	5.2198	4.7268	4.2328	4.2328	7.2768	6.6427	6.6427
C3	1.5295	2.5521		3.9197	1.5293	5.1047	2.5526	6.4307	3.9160	2.1566	2.1566	2.7776	2.7776	1.0963	1.0963	4.2048	4.2048	2.1570	2.1570	5.2198	5.2198	2.7765	2.7765	7.2768	6.6427	6.6427	4.7268	4.2328	4.2328
C4	2.5518	1.5293	3.9197		5.1036	1.5296	6.4358	2.5457	7.6493	2.7773	2.7773	2.1566	2.1566	4.2042	4.2042	1.0964	1.0964	5.2205	5.2205	2.1548	2.1548	6.6116	6.6116	3.4983	2.8072	2.8072	8.5703	7.7648	7.7648
C5	2.5518	3.9197	1.5293	5.1036		6.4358	1.5296	7.6493	2.5457	2.7773	2.7773	4.2042	4.2042	2.1566	2.1566	5.2205	5.2205	1.0964	1.0964	6.6116	6.6116	2.1548	2.1548	8.5703	7.7648	7.7648	3.4983	2.8072	2.8072
C6	3.9202	2.5526	5.1047	1.5296	6.4358		7.6573	1.5295	8.9669	4.2045	4.2045	2.7784	2.7784	5.2212	5.2212	2.1562	2.1562	6.6134	6.6134	1.0952	1.0952	7.7343	7.7343	2.1810	2.1747	2.1747	9.8284	9.1305	9.1305
C7	3.9202	5.1047	2.5526	6.4358	1.5296	7.6573		8.9669	1.5295	4.2045	4.2045	5.2212	5.2212	2.7784	2.7784	6.6134	6.6134	2.1562	2.1562	7.7343	7.7343	1.0952	1.0952	9.8284	9.1305	9.1305	2.1810	2.1747	2.1747
C8	5.0975	3.9160	6.4307	2.5457	7.6493	1.5295	8.9669		10.1950	5.2126	5.2126	4.2027	4.2027	6.6092	6.6092	2.7685	2.7685	7.7270	7.7270	2.1595	2.1595	9.0945	9.0945	1.0921	1.0931	1.0931	11.1118	10.2904	10.2904
C9	5.0975	6.4307	3.9160	7.6493	2.5457	8.9669	1.5295	10.1950		5.2126	5.2126	6.6092	6.6092	4.2027	4.2027	7.7270	7.7270	2.7685	2.7685	9.0945	9.0945	2.1595	2.1595	11.1118	10.2904	10.2904	1.0921	1.0931	1.0931
H10	1.0963	2.1566	2.1566	2.7773	2.7773	4.2045	4.2045	5.2126	5.2126		1.7536	2.5083	3.0605	3.0605	2.5083	2.5523	3.0966	3.0966	2.5523	4.7305	4.3937	4.3937	4.7305	6.1914	5.4277	5.1348	6.1914	5.1348	5.4277
H11	1.0963	2.1566	2.1566	2.7773	2.7773	4.2045	4.2045	5.2126	5.2126	1.7536		3.0605	2.5083	2.5083	3.0605	3.0966	2.5523	2.5523	3.0966	4.3937	4.7305	4.7305	4.3937	6.1914	5.1348	5.4277	6.1914	5.4277	5.1348
H12	2.1566	1.0963	2.7776	2.1566	4.2042	2.7784	5.2212	4.2027	6.6092	2.5083	3.0605		1.7536	3.0965	2.5520	2.5087	3.0608	4.7324	4.3955	3.0959	2.5517	5.1037	5.3964	4.8842	4.7581	4.4210	7.3800	6.7642	6.9891
H13	2.1566	1.0963	2.7776	2.1566	4.2042	2.7784	5.2212	4.2027	6.6092	3.0605	2.5083	1.7536		2.5520	3.0965	3.0608	2.5087	4.3955	4.7324	2.5517	3.0959	5.3964	5.1037	4.8842	4.4210	4.7581	7.3800	6.9891	6.7642
H14	2.1566	2.7776	1.0963	4.2042	2.1566	5.2212	2.7784	6.6092	4.2027	3.0605	2.5083	3.0965	2.5520		1.7536	4.7324	4.3955	2.5087	3.0608	5.1037	5.3964	3.0959	2.5517	7.3800	6.7642	6.9891	4.8842	4.7581	4.4210
H15	2.1566	2.7776	1.0963	4.2042	2.1566	5.2212	2.7784	6.6092	4.2027	2.5083	3.0605	2.5520	3.0965	1.7536		4.3955	4.7324	3.0608	2.5087	5.3964	5.1037	2.5517	3.0959	7.3800	6.9891	6.7642	4.8842	4.4210	4.7581
H16	2.7779	2.1570	4.2048	1.0964	5.2205	2.1562	6.6134	2.7685	7.7270	2.5523	3.0966	2.5087	3.0608	4.7324	4.3955		1.7534	5.3974	5.1046	3.0585	2.5062	6.7349	6.9593	3.7732	3.1246	2.5825	8.6868	7.6871	7.8857
H17	2.7779	2.1570	4.2048	1.0964	5.2205	2.1562	6.6134	2.7685	7.7270	3.0966	2.5523	3.0608	2.5087	4.3955	4.7324	1.7534		5.1046	5.3974	2.5062	3.0585	6.9593	6.7349	3.7732	2.5825	3.1246	8.6868	7.8857	7.6871
H18	2.7779	4.2048	2.1570	5.2205	1.0964	6.6134	2.1562	7.7270	2.7685	3.0966	2.5523	4.7324	4.3955	2.5087	3.0608	5.3974	5.1046		1.7534	6.7349	6.9593	3.0585	2.5062	8.6868	7.6871	7.8857	3.7732	3.1246	2.5825
H19	2.7779	4.2048	2.1570	5.2205	1.0964	6.6134	2.1562	7.7270	2.7685	2.5523	3.0966	4.3955	4.7324	3.0608	2.5087	5.1046	5.3974	1.7534		6.9593	6.7349	2.5062	3.0585	8.6868	7.8857	7.6871	3.7732	2.5825	3.1246
H20	4.2031	2.7765	5.2198	2.1548	6.6116	1.0952	7.7343	2.1595	9.0945	4.7305	4.3937	3.0959	2.5517	5.1037	5.3964	3.0585	2.5062	6.7349	6.9593		1.7527	7.8535	7.6554	2.5037	2.5207	3.0735	9.9039	9.3842	9.2180
H21	4.2031	2.7765	5.2198	2.1548	6.6116	1.0952	7.7343	2.1595	9.0945	4.3937	4.7305	2.5517	3.0959	5.3964	5.1037	2.5062	3.0585	6.9593	6.7349	1.7527		7.6554	7.8535	2.5037	3.0735	2.5207	9.9039	9.2180	9.3842
H22	4.2031	5.2198	2.7765	6.6116	2.1548	7.7343	1.0952	9.0945	2.1595	4.3937	4.7305	5.1037	5.3964	3.0959	2.5517	6.7349	6.9593	3.0585	2.5062	7.8535	7.6554		1.7527	9.9039	9.3842	9.2180	2.5037	2.5207	3.0735
H23	4.2031	5.2198	2.7765	6.6116	2.1548	7.7343	1.0952	9.0945	2.1595	4.7305	4.3937	5.3964	5.1037	2.5517	3.0959	6.9593	6.7349	2.5062	3.0585	7.6554	7.8535	1.7527		9.9039	9.2180	9.3842	2.5037	3.0735	2.5207
H24	6.0276	4.7268	7.2768	3.4983	8.5703	2.1810	9.8284	1.0921	11.1118	6.1914	6.1914	4.8842	4.8842	7.3800	7.3800	3.7732	3.7732	8.6868	8.6868	2.5037	2.5037	9.9039	9.9039		1.7660	1.7660	11.9939	11.2379	11.2379
H25	5.2512	4.2328	6.6427	2.8072	7.7648	2.1747	9.1305	1.0931	10.2904	5.4277	5.1348	4.7581	4.4210	6.7642	6.9891	3.1246	2.5825	7.6871	7.8857	2.5207	3.0735	9.3842	9.2180	1.7660		1.7644	11.2379	10.4200	10.2695
H26	5.2512	4.2328	6.6427	2.8072	7.7648	2.1747	9.1305	1.0931	10.2904	5.1348	5.4277	4.4210	4.7581	6.9891	6.7642	2.5825	3.1246	7.8857	7.6871	3.0735	2.5207	9.2180	9.3842	1.7660	1.7644		11.2379	10.2695	10.4200
H27	6.0276	7.2768	4.7268	8.5703	3.4983	9.8284	2.1810	11.1118	1.0921	6.1914	6.1914	7.3800	7.3800	4.8842	4.8842	8.6868	8.6868	3.7732	3.7732	9.9039	9.9039	2.5037	2.5037	11.9939	11.2379	11.2379		1.7660	1.7660
H28	5.2512	6.6427	4.2328	7.7648	2.8072	9.1305	2.1747	10.2904	1.0931	5.1348	5.4277	6.7642	6.9891	4.7581	4.4210	7.6871	7.8857	3.1246	2.5825	9.3842	9.2180	2.5207	3.0735	11.2379	10.4200	10.2695	1.7660		1.7644
H29	5.2512	6.6427	4.2328	7.7648	2.8072	9.1305	2.1747	10.2904	1.0931	5.4277	5.1348	6.9891	6.7642	4.4210	4.7581	7.8857	7.6871	2.5825	3.1246	9.2180	9.3842	3.0735	2.5207	11.2379	10.2695	10.4200	1.7660	1.7644

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.077	C1	C2	H12	109.324
C1	C2	H13	109.324	C1	C3	C5	113.077
C1	C3	H14	109.324	C1	C3	H15	109.324
C2	C1	C3	113.087	C2	C1	H10	109.326
C2	C1	H11	109.326	C2	C4	C6	113.126
C2	C4	H16	109.360	C2	C4	H17	109.360
C3	C1	H10	109.326	C3	C1	H11	109.326
C3	C5	C7	113.126	C3	C5	H18	109.360
C3	C5	H19	109.360	C4	C2	H12	109.333
C4	C2	H13	109.333	C4	C6	C8	112.647
C4	C6	H20	109.240	C4	C6	H21	109.240
C5	C3	H14	109.333	C5	C3	H15	109.333
C5	C7	C9	112.647	C5	C7	H22	109.240
C5	C7	H23	109.240	C6	C4	H16	109.284
C6	C4	H17	109.284	C6	C8	H24	111.501
C6	C8	H25	110.942	C6	C8	H26	110.942
C7	C5	H14	96.344	C7	C5	H15	96.344
C7	C9	H27	111.501	C7	C9	H28	110.942
C7	C9	H29	110.942	C8	C6	H20	109.613
C8	C6	H21	109.613	C9	C7	H22	109.613
C9	C7	H23	109.613	H10	C1	H11	106.217
H12	C2	H13	106.219	H14	C3	H15	106.219
H16	C4	H17	106.193	H18	C5	H19	106.193
H20	C6	H21	106.287	H22	C7	H23	106.287
H24	C8	H25	107.834	H24	C8	H26	107.834
H25	C8	H26	107.623	H27	C9	H28	107.834
H27	C9	H29	107.834	H28	C9	H29	107.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

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

States and conformations

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All results from a given calculation for C9H20 (Nonane)

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

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)