CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-353.923894
Energy at 298.15K
HF Energy	-352.494795
Nuclear repulsion energy	442.459700

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ

A	B	C
0.30758	0.01147	0.01126

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.282	-0.482
C3	0.000	-1.282	-0.482
C4	0.000	2.565	0.362
C5	0.000	-2.565	0.362
C6	0.000	3.848	-0.481
C7	0.000	-3.848	-0.481
C8	0.000	5.123	0.372
C9	0.000	-5.123	0.372
H10	0.887	0.000	1.028
H11	-0.887	0.000	1.028
H12	0.887	1.282	-1.148
H13	-0.887	1.282	-1.148
H14	-0.887	-1.282	-1.148
H15	0.887	-1.282	-1.148
H16	0.887	2.565	1.028
H17	-0.887	2.565	1.028
H18	-0.887	-2.565	1.028
H19	0.887	-2.565	1.028
H20	-0.886	3.846	-1.146
H21	0.886	3.846	-1.146
H22	0.886	-3.846	-1.146
H23	-0.886	-3.846	-1.146
H24	0.000	6.031	-0.257
H25	-0.893	5.162	1.024
H26	0.893	5.162	1.024
H27	0.000	-6.031	-0.257
H28	0.893	-5.162	1.024
H29	-0.893	-5.162	1.024

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		1.5349	1.5349	2.5646	2.5646	3.9390	3.9390	5.1230	5.1230	1.1089	1.1089	2.1699	2.1699	2.1699	2.1699	2.7944	2.7944	2.7944	2.7944	4.2250	4.2250	4.2250	4.2250	6.0624	5.2805	5.2805	6.0624	5.2805	5.2805
C2	1.5349		2.5648	1.5348	3.9384	2.5654	5.1302	3.9344	6.4621	2.1700	2.1700	1.1089	1.1089	2.7942	2.7942	2.1702	2.1702	4.2269	4.2269	2.7927	2.7927	5.2467	5.2467	4.7538	4.2564	4.2564	7.3167	6.6781	6.6781
C3	1.5349	2.5648		3.9384	1.5348	5.1302	2.5654	6.4621	3.9344	2.1700	2.1700	2.7942	2.7942	1.1089	1.1089	4.2269	4.2269	2.1702	2.1702	5.2467	5.2467	2.7927	2.7927	7.3167	6.6781	6.6781	4.7538	4.2564	4.2564
C4	2.5646	1.5348	3.9384		5.1293	1.5350	6.4675	2.5584	7.6876	2.7941	2.7941	2.1699	2.1699	4.2265	4.2265	1.1091	1.1091	5.2480	5.2480	2.1680	2.1680	6.6450	6.6450	3.5209	2.8254	2.8254	8.6177	7.8064	7.8064
C5	2.5646	3.9384	1.5348	5.1293		6.4675	1.5350	7.6876	2.5584	2.7941	2.7941	4.2265	4.2265	2.1699	2.1699	5.2480	5.2480	1.1091	1.1091	6.6450	6.6450	2.1680	2.1680	8.6177	7.8064	7.8064	3.5209	2.8254	2.8254
C6	3.9390	2.5654	5.1302	1.5350	6.4675		7.6956	1.5343	9.0112	4.2269	4.2269	2.7951	2.7951	5.2487	5.2487	2.1698	2.1698	6.6471	6.6471	1.1080	1.1080	7.7733	7.7733	2.1945	2.1884	2.1884	9.8812	9.1783	9.1783
C7	3.9390	5.1302	2.5654	6.4675	1.5350	7.6956		9.0112	1.5343	4.2269	4.2269	5.2487	5.2487	2.7951	2.7951	6.6471	6.6471	2.1698	2.1698	7.7733	7.7733	1.1080	1.1080	9.8812	9.1783	9.1783	2.1945	2.1884	2.1884
C8	5.1230	3.9344	6.4621	2.5584	7.6876	1.5343	9.0112		10.2459	5.2402	5.2402	4.2246	4.2246	6.6426	6.6426	2.7856	2.7856	7.7665	7.7665	2.1728	2.1728	9.1398	9.1398	1.1045	1.1058	1.1058	11.1715	10.3444	10.3444
C9	5.1230	6.4621	3.9344	7.6876	2.5584	9.0112	1.5343	10.2459		5.2402	5.2402	6.6426	6.6426	4.2246	4.2246	7.7665	7.7665	2.7856	2.7856	9.1398	9.1398	2.1728	2.1728	11.1715	10.3444	10.3444	1.1045	1.1058	1.1058
H10	1.1089	2.1700	2.1700	2.7941	2.7941	4.2269	4.2269	5.2402	5.2402		1.7734	2.5250	3.0856	3.0856	2.5250	2.5649	3.1183	3.1183	2.5649	4.7602	4.4178	4.4178	4.7602	6.2295	5.4602	5.1622	6.2295	5.1622	5.4602
H11	1.1089	2.1700	2.1700	2.7941	2.7941	4.2269	4.2269	5.2402	5.2402	1.7734		3.0856	2.5250	2.5250	3.0856	3.1183	2.5649	2.5649	3.1183	4.4178	4.7602	4.7602	4.4178	6.2295	5.1622	5.4602	6.2295	5.4602	5.1622
H12	2.1699	1.1089	2.7942	2.1699	4.2265	2.7951	5.2487	4.2246	6.6426	2.5250	3.0856		1.7734	3.1181	2.5646	2.5254	3.0859	4.7622	4.4197	3.1171	2.5638	5.1284	5.4262	4.9121	4.7892	4.4464	7.4204	6.8006	7.0295
H13	2.1699	1.1089	2.7942	2.1699	4.2265	2.7951	5.2487	4.2246	6.6426	3.0856	2.5250	1.7734		2.5646	3.1181	3.0859	2.5254	4.4197	4.7622	2.5638	3.1171	5.4262	5.1284	4.9121	4.4464	4.7892	7.4204	7.0295	6.8006
H14	2.1699	2.7942	1.1089	4.2265	2.1699	5.2487	2.7951	6.6426	4.2246	3.0856	2.5250	3.1181	2.5646		1.7734	4.7622	4.4197	2.5254	3.0859	5.1284	5.4262	3.1171	2.5638	7.4204	6.8006	7.0295	4.9121	4.7892	4.4464
H15	2.1699	2.7942	1.1089	4.2265	2.1699	5.2487	2.7951	6.6426	4.2246	2.5250	3.0856	2.5646	3.1181	1.7734		4.4197	4.7622	3.0859	2.5254	5.4262	5.1284	2.5638	3.1171	7.4204	7.0295	6.8006	4.9121	4.4464	4.7892
H16	2.7944	2.1702	4.2269	1.1091	5.2480	2.1698	6.6471	2.7856	7.7665	2.5649	3.1183	2.5254	3.0859	4.7622	4.4197		1.7735	5.4276	5.1297	3.0839	2.5233	6.7695	6.9978	3.8012	3.1483	2.5974	8.7363	7.7271	7.9293
H17	2.7944	2.1702	4.2269	1.1091	5.2480	2.1698	6.6471	2.7856	7.7665	3.1183	2.5649	3.0859	2.5254	4.4197	4.7622	1.7735		5.1297	5.4276	2.5233	3.0839	6.9978	6.7695	3.8012	2.5974	3.1483	8.7363	7.9293	7.7271
H18	2.7944	4.2269	2.1702	5.2480	1.1091	6.6471	2.1698	7.7665	2.7856	3.1183	2.5649	4.7622	4.4197	2.5254	3.0859	5.4276	5.1297		1.7735	6.7695	6.9978	3.0839	2.5233	8.7363	7.7271	7.9293	3.8012	3.1483	2.5974
H19	2.7944	4.2269	2.1702	5.2480	1.1091	6.6471	2.1698	7.7665	2.7856	2.5649	3.1183	4.4197	4.7622	3.0859	2.5254	5.1297	5.4276	1.7735		6.9978	6.7695	2.5233	3.0839	8.7363	7.9293	7.7271	3.8012	2.5974	3.1483
H20	4.2250	2.7927	5.2467	2.1680	6.6450	1.1080	7.7733	2.1728	9.1398	4.7602	4.4178	3.1171	2.5638	5.1284	5.4262	3.0839	2.5233	6.7695	6.9978		1.7724	7.8938	7.6923	2.5197	2.5379	3.0992	9.9564	9.4352	9.2660
H21	4.2250	2.7927	5.2467	2.1680	6.6450	1.1080	7.7733	2.1728	9.1398	4.4178	4.7602	2.5638	3.1171	5.4262	5.1284	2.5233	3.0839	6.9978	6.7695	1.7724		7.6923	7.8938	2.5197	3.0992	2.5379	9.9564	9.2660	9.4352
H22	4.2250	5.2467	2.7927	6.6450	2.1680	7.7733	1.1080	9.1398	2.1728	4.4178	4.7602	5.1284	5.4262	3.1171	2.5638	6.7695	6.9978	3.0839	2.5233	7.8938	7.6923		1.7724	9.9564	9.4352	9.2660	2.5197	2.5379	3.0992
H23	4.2250	5.2467	2.7927	6.6450	2.1680	7.7733	1.1080	9.1398	2.1728	4.7602	4.4178	5.4262	5.1284	2.5638	3.1171	6.9978	6.7695	2.5233	3.0839	7.6923	7.8938	1.7724		9.9564	9.2660	9.4352	2.5197	3.0992	2.5379
H24	6.0624	4.7538	7.3167	3.5209	8.6177	2.1945	9.8812	1.1045	11.1715	6.2295	6.2295	4.9121	4.9121	7.4204	7.4204	3.8012	3.8012	8.7363	8.7363	2.5197	2.5197	9.9564	9.9564		1.7865	1.7865	12.0617	11.3014	11.3014
H25	5.2805	4.2564	6.6781	2.8254	7.8064	2.1884	9.1783	1.1058	10.3444	5.4602	5.1622	4.7892	4.4464	6.8006	7.0295	3.1483	2.5974	7.7271	7.9293	2.5379	3.0992	9.4352	9.2660	1.7865		1.7850	11.3014	10.4776	10.3244
H26	5.2805	4.2564	6.6781	2.8254	7.8064	2.1884	9.1783	1.1058	10.3444	5.1622	5.4602	4.4464	4.7892	7.0295	6.8006	2.5974	3.1483	7.9293	7.7271	3.0992	2.5379	9.2660	9.4352	1.7865	1.7850		11.3014	10.3244	10.4776
H27	6.0624	7.3167	4.7538	8.6177	3.5209	9.8812	2.1945	11.1715	1.1045	6.2295	6.2295	7.4204	7.4204	4.9121	4.9121	8.7363	8.7363	3.8012	3.8012	9.9564	9.9564	2.5197	2.5197	12.0617	11.3014	11.3014		1.7865	1.7865
H28	5.2805	6.6781	4.2564	7.8064	2.8254	9.1783	2.1884	10.3444	1.1058	5.1622	5.4602	6.8006	7.0295	4.7892	4.4464	7.7271	7.9293	3.1483	2.5974	9.4352	9.2660	2.5379	3.0992	11.3014	10.4776	10.3244	1.7865		1.7850
H29	5.2805	6.6781	4.2564	7.8064	2.8254	9.1783	2.1884	10.3444	1.1058	5.4602	5.1622	7.0295	6.8006	4.4464	4.7892	7.9293	7.7271	2.5974	3.1483	9.2660	9.4352	3.0992	2.5379	11.3014	10.3244	10.4776	1.7865	1.7850

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.330	C1	C2	H12	109.262
C1	C2	H13	109.262	C1	C3	C5	113.330
C1	C3	H14	109.262	C1	C3	H15	109.262
C2	C1	C3	113.333	C2	C1	H10	109.267
C2	C1	H11	109.267	C2	C4	C6	113.377
C2	C4	H16	109.286	C2	C4	H17	109.286
C3	C1	H10	109.267	C3	C1	H11	109.267
C3	C5	C7	113.377	C3	C5	H18	109.286
C3	C5	H19	109.286	C4	C2	H12	109.273
C4	C2	H13	109.273	C4	C6	C8	112.926
C4	C6	H20	109.159	C4	C6	H21	109.159
C5	C3	H14	109.273	C5	C3	H15	109.273
C5	C7	C9	112.926	C5	C7	H22	109.159
C5	C7	H23	109.159	C6	C4	H16	109.237
C6	C4	H17	109.237	C6	C8	H24	111.492
C6	C8	H25	110.930	C6	C8	H26	110.930
C7	C5	H14	96.446	C7	C5	H15	96.446
C7	C9	H27	111.492	C7	C9	H28	110.930
C7	C9	H29	110.930	C8	C6	H20	109.576
C8	C6	H21	109.576	C9	C7	H22	109.576
C9	C7	H23	109.576	H10	C1	H11	106.191
H12	C2	H13	106.191	H14	C3	H15	106.191
H16	C4	H17	106.165	H18	C5	H19	106.165
H20	C6	H21	106.222	H22	C7	H23	106.222
H24	C8	H25	107.847	H24	C8	H26	107.847
H25	C8	H26	107.631	H27	C9	H28	107.847
H27	C9	H29	107.847	H28	C9	H29	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CCD/cc-pVDZ

States and conformations

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All results from a given calculation for C9H20 (Nonane)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)