CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/6-31G*

	hartrees
Energy at 0K	-353.846012
Energy at 298.15K
HF Energy	-352.469564
Nuclear repulsion energy	444.207773

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 MP4=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/6-31G*

A	B	C
0.31000	0.01155	0.01135

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

Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.278	-0.481
C3	0.000	-1.278	-0.481
C4	0.000	2.555	0.361
C5	0.000	-2.555	0.361
C6	0.000	3.834	-0.480
C7	0.000	-3.834	-0.480
C8	0.000	5.104	0.372
C9	0.000	-5.104	0.372
H10	0.882	0.000	1.023
H11	-0.882	0.000	1.023
H12	0.882	1.278	-1.144
H13	-0.882	1.278	-1.144
H14	-0.882	-1.278	-1.144
H15	0.882	-1.278	-1.144
H16	0.881	2.556	1.023
H17	-0.881	2.556	1.023
H18	-0.881	-2.556	1.023
H19	0.881	-2.556	1.023
H20	-0.881	3.832	-1.141
H21	0.881	3.832	-1.141
H22	0.881	-3.832	-1.141
H23	-0.881	-3.832	-1.141
H24	0.000	6.008	-0.252
H25	-0.887	5.142	1.019
H26	0.887	5.142	1.019
H27	0.000	-6.008	-0.252
H28	0.887	-5.142	1.019
H29	-0.887	-5.142	1.019

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		1.5302	1.5302	2.5553	2.5553	3.9251	3.9251	5.1045	5.1045	1.1026	1.1026	2.1616	2.1616	2.1616	2.1616	2.7837	2.7837	2.7837	2.7837	4.2089	4.2089	4.2089	4.2089	6.0387	5.2598	5.2598	6.0387	5.2598	5.2598
C2	1.5302		2.5556	1.5300	3.9245	2.5563	5.1119	3.9207	6.4391	2.1616	2.1616	1.1026	1.1026	2.7833	2.7833	2.1620	2.1620	4.2117	4.2117	2.7812	2.7812	5.2270	5.2270	4.7353	4.2395	4.2395	7.2890	6.6526	6.6526
C3	1.5302	2.5556		3.9245	1.5300	5.1119	2.5563	6.4391	3.9207	2.1616	2.1616	2.7833	2.7833	1.1026	1.1026	4.2117	4.2117	2.1620	2.1620	5.2270	5.2270	2.7812	2.7812	7.2890	6.6526	6.6526	4.7353	4.2395	4.2395
C4	2.5553	1.5300	3.9245		5.1107	1.5301	6.4444	2.5491	7.6598	2.7831	2.7831	2.1615	2.1615	4.2111	4.2111	1.1027	1.1027	5.2289	5.2289	2.1588	2.1588	6.6204	6.6204	3.5062	2.8131	2.8131	8.5848	7.7766	7.7766
C5	2.5553	3.9245	1.5300	5.1107		6.4444	1.5301	7.6598	2.5491	2.7831	2.7831	4.2111	4.2111	2.1615	2.1615	5.2289	5.2289	1.1027	1.1027	6.6204	6.6204	2.1588	2.1588	8.5848	7.7766	7.7766	3.5062	2.8131	2.8131
C6	3.9251	2.5563	5.1119	1.5301	6.4444		7.6681	1.5296	8.9790	4.2113	4.2113	2.7843	2.7843	5.2297	5.2297	2.1608	2.1608	6.6233	6.6233	1.1014	1.1014	7.7449	7.7449	2.1854	2.1783	2.1783	9.8443	9.1439	9.1439
C7	3.9251	5.1119	2.5563	6.4444	1.5301	7.6681		8.9790	1.5296	4.2113	4.2113	5.2297	5.2297	2.7843	2.7843	6.6233	6.6233	2.1608	2.1608	7.7449	7.7449	1.1014	1.1014	9.8443	9.1439	9.1439	2.1854	2.1783	2.1783
C8	5.1045	3.9207	6.4391	2.5491	7.6598	1.5296	8.9790		10.2089	5.2207	5.2207	4.2093	4.2093	6.6188	6.6188	2.7741	2.7741	7.7384	7.7384	2.1643	2.1643	9.1064	9.1064	1.0979	1.0985	1.0985	11.1295	10.3055	10.3055
C9	5.1045	6.4391	3.9207	7.6598	2.5491	8.9790	1.5296	10.2089		5.2207	5.2207	6.6188	6.6188	4.2093	4.2093	7.7384	7.7384	2.7741	2.7741	9.1064	9.1064	2.1643	2.1643	11.1295	10.3055	10.3055	1.0979	1.0985	1.0985
H10	1.1026	2.1616	2.1616	2.7831	2.7831	4.2113	4.2113	5.2207	5.2207		1.7631	2.5153	3.0716	3.0716	2.5153	2.5560	3.1050	3.1050	2.5560	4.7405	4.4008	4.4008	4.7405	6.2043	5.4380	5.1424	6.2043	5.1424	5.4380
H11	1.1026	2.1616	2.1616	2.7831	2.7831	4.2113	4.2113	5.2207	5.2207	1.7631		3.0716	2.5153	2.5153	3.0716	3.1050	2.5560	2.5560	3.1050	4.4008	4.7405	4.7405	4.4008	6.2043	5.1424	5.4380	6.2043	5.4380	5.1424
H12	2.1616	1.1026	2.7833	2.1615	4.2111	2.7843	5.2297	4.2093	6.6188	2.5153	3.0716		1.7631	3.1048	2.5557	2.5157	3.0719	4.7435	4.4037	3.1033	2.5543	5.1099	5.4053	4.8931	4.7687	4.4286	7.3925	6.7748	7.0018
H13	2.1616	1.1026	2.7833	2.1615	4.2111	2.7843	5.2297	4.2093	6.6188	3.0716	2.5153	1.7631		2.5557	3.1048	3.0719	2.5157	4.4037	4.7435	2.5543	3.1033	5.4053	5.1099	4.8931	4.4286	4.7687	7.3925	7.0018	6.7748
H14	2.1616	2.7833	1.1026	4.2111	2.1615	5.2297	2.7843	6.6188	4.2093	3.0716	2.5153	3.1048	2.5557		1.7631	4.7435	4.4037	2.5157	3.0719	5.1099	5.4053	3.1033	2.5543	7.3925	6.7748	7.0018	4.8931	4.7687	4.4286
H15	2.1616	2.7833	1.1026	4.2111	2.1615	5.2297	2.7843	6.6188	4.2093	2.5153	3.0716	2.5557	3.1048	1.7631		4.4037	4.7435	3.0719	2.5157	5.4053	5.1099	2.5543	3.1033	7.3925	7.0018	6.7748	4.8931	4.4286	4.7687
H16	2.7837	2.1620	4.2117	1.1027	5.2289	2.1608	6.6233	2.7741	7.7384	2.5560	3.1050	2.5157	3.0719	4.7435	4.4037		1.7630	5.4074	5.1119	3.0688	2.5123	6.7447	6.9711	3.7838	3.1332	2.5865	8.7027	7.6984	7.8989
H17	2.7837	2.1620	4.2117	1.1027	5.2289	2.1608	6.6233	2.7741	7.7384	3.1050	2.5560	3.0719	2.5157	4.4037	4.7435	1.7630		5.1119	5.4074	2.5123	3.0688	6.9711	6.7447	3.7838	2.5865	3.1332	8.7027	7.8989	7.6984
H18	2.7837	4.2117	2.1620	5.2289	1.1027	6.6233	2.1608	7.7384	2.7741	3.1050	2.5560	4.7435	4.4037	2.5157	3.0719	5.4074	5.1119		1.7630	6.7447	6.9711	3.0688	2.5123	8.7027	7.6984	7.8989	3.7838	3.1332	2.5865
H19	2.7837	4.2117	2.1620	5.2289	1.1027	6.6233	2.1608	7.7384	2.7741	2.5560	3.1050	4.4037	4.7435	3.0719	2.5157	5.1119	5.4074	1.7630		6.9711	6.7447	2.5123	3.0688	8.7027	7.8989	7.6984	3.7838	2.5865	3.1332
H20	4.2089	2.7812	5.2270	2.1588	6.6204	1.1014	7.7449	2.1643	9.1064	4.7405	4.4008	3.1033	2.5543	5.1099	5.4053	3.0688	2.5123	6.7447	6.9711		1.7616	7.8640	7.6642	2.5097	2.5264	3.0834	9.9189	9.3986	9.2308
H21	4.2089	2.7812	5.2270	2.1588	6.6204	1.1014	7.7449	2.1643	9.1064	4.4008	4.7405	2.5543	3.1033	5.4053	5.1099	2.5123	3.0688	6.9711	6.7447	1.7616		7.6642	7.8640	2.5097	3.0834	2.5264	9.9189	9.2308	9.3986
H22	4.2089	5.2270	2.7812	6.6204	2.1588	7.7449	1.1014	9.1064	2.1643	4.4008	4.7405	5.1099	5.4053	3.1033	2.5543	6.7447	6.9711	3.0688	2.5123	7.8640	7.6642		1.7616	9.9189	9.3986	9.2308	2.5097	2.5264	3.0834
H23	4.2089	5.2270	2.7812	6.6204	2.1588	7.7449	1.1014	9.1064	2.1643	4.7405	4.4008	5.4053	5.1099	2.5543	3.1033	6.9711	6.7447	2.5123	3.0688	7.6642	7.8640	1.7616		9.9189	9.2308	9.3986	2.5097	3.0834	2.5264
H24	6.0387	4.7353	7.2890	3.5062	8.5848	2.1854	9.8443	1.0979	11.1295	6.2043	6.2043	4.8931	4.8931	7.3925	7.3925	3.7838	3.7838	8.7027	8.7027	2.5097	2.5097	9.9189	9.9189		1.7751	1.7751	12.0151	11.2572	11.2572
H25	5.2598	4.2395	6.6526	2.8131	7.7766	2.1783	9.1439	1.0985	10.3055	5.4380	5.1424	4.7687	4.4286	6.7748	7.0018	3.1332	2.5865	7.6984	7.8989	2.5264	3.0834	9.3986	9.2308	1.7751		1.7739	11.2572	10.4367	10.2849
H26	5.2598	4.2395	6.6526	2.8131	7.7766	2.1783	9.1439	1.0985	10.3055	5.1424	5.4380	4.4286	4.7687	7.0018	6.7748	2.5865	3.1332	7.8989	7.6984	3.0834	2.5264	9.2308	9.3986	1.7751	1.7739		11.2572	10.2849	10.4367
H27	6.0387	7.2890	4.7353	8.5848	3.5062	9.8443	2.1854	11.1295	1.0979	6.2043	6.2043	7.3925	7.3925	4.8931	4.8931	8.7027	8.7027	3.7838	3.7838	9.9189	9.9189	2.5097	2.5097	12.0151	11.2572	11.2572		1.7751	1.7751
H28	5.2598	6.6526	4.2395	7.7766	2.8131	9.1439	2.1783	10.3055	1.0985	5.1424	5.4380	6.7748	7.0018	4.7687	4.4286	7.6984	7.8989	3.1332	2.5865	9.3986	9.2308	2.5264	3.0834	11.2572	10.4367	10.2849	1.7751		1.7739
H29	5.2598	6.6526	4.2395	7.7766	2.8131	9.1439	2.1783	10.3055	1.0985	5.4380	5.1424	7.0018	6.7748	4.4286	4.7687	7.8989	7.6984	2.5865	3.1332	9.2308	9.3986	3.0834	2.5264	11.2572	10.2849	10.4367	1.7751	1.7739

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.235	C1	C2	H12	109.299
C1	C2	H13	109.299	C1	C3	C5	113.235
C1	C3	H14	109.299	C1	C3	H15	109.299
C2	C1	C3	113.242	C2	C1	H10	109.298
C2	C1	H11	109.298	C2	C4	C6	113.304
C2	C4	H16	109.335	C2	C4	H17	109.335
C3	C1	H10	109.298	C3	C1	H11	109.298
C3	C5	C7	113.304	C3	C5	H18	109.335
C3	C5	H19	109.335	C4	C2	H12	109.299
C4	C2	H13	109.299	C4	C6	C8	112.847
C4	C6	H20	109.160	C4	C6	H21	109.160
C5	C3	H14	109.299	C5	C3	H15	109.299
C5	C7	C9	112.847	C5	C7	H22	109.160
C5	C7	H23	109.160	C6	C4	H16	109.238
C6	C4	H17	109.238	C6	C8	H24	111.502
C6	C8	H25	110.899	C6	C8	H26	110.899
C7	C5	H14	96.416	C7	C5	H15	96.416
C7	C9	H27	111.502	C7	C9	H28	110.899
C7	C9	H29	110.899	C8	C6	H20	109.623
C8	C6	H21	109.623	C9	C7	H22	109.623
C9	C7	H23	109.623	H10	C1	H11	106.163
H12	C2	H13	106.166	H14	C3	H15	106.166
H16	C4	H17	106.141	H18	C5	H19	106.141
H20	C6	H21	106.208	H22	C7	H23	106.208
H24	C8	H25	107.846	H24	C8	H26	107.846
H25	C8	H26	107.691	H27	C9	H28	107.846
H27	C9	H29	107.846	H28	C9	H29	107.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP4=FULL/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C9H20 (Nonane)

using model chemistry: MP4=FULL/6-31G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)