CCCBDB calculation results Page

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

Energy calculated at CCSD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-353.996180
Energy at 298.15K
HF Energy	-352.494351
Nuclear repulsion energy	442.274289

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 CCSD(T)=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/cc-pVDZ

A	B	C
0.30686	0.01146	0.01126

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.283	-0.483
C3	0.000	-1.283	-0.483
C4	0.000	2.565	0.362
C5	0.000	-2.565	0.362
C6	0.000	3.849	-0.481
C7	0.000	-3.849	-0.481
C8	0.000	5.124	0.374
C9	0.000	-5.124	0.374
H10	0.888	0.000	1.028
H11	-0.888	0.000	1.028
H12	0.888	1.283	-1.149
H13	-0.888	1.283	-1.149
H14	-0.888	-1.283	-1.149
H15	0.888	-1.283	-1.149
H16	0.888	2.565	1.028
H17	-0.888	2.565	1.028
H18	-0.888	-2.565	1.028
H19	0.888	-2.565	1.028
H20	-0.887	3.847	-1.147
H21	0.887	3.847	-1.147
H22	0.887	-3.847	-1.147
H23	-0.887	-3.847	-1.147
H24	0.000	6.033	-0.255
H25	-0.893	5.162	1.026
H26	0.893	5.162	1.026
H27	0.000	-6.033	-0.255
H28	0.893	-5.162	1.026
H29	-0.893	-5.162	1.026

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		1.5355	1.5355	2.5650	2.5650	3.9398	3.9398	5.1235	5.1235	1.1102	1.1102	2.1715	2.1715	2.1715	2.1715	2.7953	2.7953	2.7953	2.7953	4.2259	4.2259	4.2259	4.2259	6.0644	5.2802	5.2802	6.0644	5.2802	5.2802
C2	1.5355		2.5653	1.5354	3.9392	2.5659	5.1312	3.9352	6.4631	2.1715	2.1715	1.1101	1.1101	2.7952	2.7952	2.1719	2.1719	4.2283	4.2283	2.7932	2.7932	5.2476	5.2476	4.7558	4.2567	4.2567	7.3192	6.6784	6.6784
C3	1.5355	2.5653		3.9392	1.5354	5.1312	2.5659	6.4631	3.9352	2.1715	2.1715	2.7952	2.7952	1.1101	1.1101	4.2283	4.2283	2.1719	2.1719	5.2476	5.2476	2.7932	2.7932	7.3192	6.6784	6.6784	4.7558	4.2567	4.2567
C4	2.5650	1.5354	3.9392		5.1300	1.5357	6.4687	2.5585	7.6885	2.7949	2.7949	2.1714	2.1714	4.2279	4.2279	1.1104	1.1104	5.2491	5.2491	2.1692	2.1692	6.6462	6.6462	3.5223	2.8250	2.8250	8.6200	7.8063	7.8063
C5	2.5650	3.9392	1.5354	5.1300		6.4687	1.5357	7.6885	2.5585	2.7949	2.7949	4.2279	4.2279	2.1714	2.1714	5.2491	5.2491	1.1104	1.1104	6.6462	6.6462	2.1692	2.1692	8.6200	7.8063	7.8063	3.5223	2.8250	2.8250
C6	3.9398	2.5659	5.1312	1.5357	6.4687		7.6972	1.5351	9.0127	4.2282	4.2282	2.7961	2.7961	5.2501	5.2501	2.1714	2.1714	6.6487	6.6487	1.1092	1.1092	7.7747	7.7747	2.1961	2.1893	2.1893	9.8841	9.1788	9.1788
C7	3.9398	5.1312	2.5659	6.4687	1.5357	7.6972		9.0127	1.5351	4.2282	4.2282	5.2501	5.2501	2.7961	2.7961	6.6487	6.6487	2.1714	2.1714	7.7747	7.7747	1.1092	1.1092	9.8841	9.1788	9.1788	2.1961	2.1893	2.1893
C8	5.1235	3.9352	6.4631	2.5585	7.6885	1.5351	9.0127		10.2470	5.2409	5.2409	4.2260	4.2260	6.6442	6.6442	2.7860	2.7860	7.7675	7.7675	2.1748	2.1748	9.1412	9.1412	1.1054	1.1066	1.1066	11.1742	10.3443	10.3443
C9	5.1235	6.4631	3.9352	7.6885	2.5585	9.0127	1.5351	10.2470		5.2409	5.2409	6.6442	6.6442	4.2260	4.2260	7.7675	7.7675	2.7860	2.7860	9.1412	9.1412	2.1748	2.1748	11.1742	10.3443	10.3443	1.1054	1.1066	1.1066
H10	1.1102	2.1715	2.1715	2.7949	2.7949	4.2282	4.2282	5.2409	5.2409		1.7759	2.5267	3.0883	3.0883	2.5267	2.5653	3.1200	3.1200	2.5653	4.7621	4.4188	4.4188	4.7621	6.2314	5.4602	5.1615	6.2314	5.1615	5.4602
H11	1.1102	2.1715	2.1715	2.7949	2.7949	4.2282	4.2282	5.2409	5.2409	1.7759		3.0883	2.5267	2.5267	3.0883	3.1200	2.5653	2.5653	3.1200	4.4188	4.7621	4.7621	4.4188	6.2314	5.1615	5.4602	6.2314	5.4602	5.1615
H12	2.1715	1.1101	2.7952	2.1714	4.2279	2.7961	5.2501	4.2260	6.6442	2.5267	3.0883		1.7758	3.1199	2.5653	2.5272	3.0887	4.7646	4.4213	3.1185	2.5639	5.1292	5.4277	4.9147	4.7904	4.4470	7.4234	6.8013	7.0306
H13	2.1715	1.1101	2.7952	2.1714	4.2279	2.7961	5.2501	4.2260	6.6442	3.0883	2.5267	1.7758		2.5653	3.1199	3.0887	2.5272	4.4213	4.7646	2.5639	3.1185	5.4277	5.1292	4.9147	4.4470	4.7904	7.4234	7.0306	6.8013
H14	2.1715	2.7952	1.1101	4.2279	2.1714	5.2501	2.7961	6.6442	4.2260	3.0883	2.5267	3.1199	2.5653		1.7758	4.7646	4.4213	2.5272	3.0887	5.1292	5.4277	3.1185	2.5639	7.4234	6.8013	7.0306	4.9147	4.7904	4.4470
H15	2.1715	2.7952	1.1101	4.2279	2.1714	5.2501	2.7961	6.6442	4.2260	2.5267	3.0883	2.5653	3.1199	1.7758		4.4213	4.7646	3.0887	2.5272	5.4277	5.1292	2.5639	3.1185	7.4234	7.0306	6.8013	4.9147	4.4470	4.7904
H16	2.7953	2.1719	4.2283	1.1104	5.2491	2.1714	6.6487	2.7860	7.7675	2.5653	3.1200	2.5272	3.0887	4.7646	4.4213		1.7758	5.4292	5.1305	3.0863	2.5247	6.7708	6.9997	3.8026	3.1485	2.5963	8.7387	7.7268	7.9294
H17	2.7953	2.1719	4.2283	1.1104	5.2491	2.1714	6.6487	2.7860	7.7675	3.1200	2.5653	3.0887	2.5272	4.4213	4.7646	1.7758		5.1305	5.4292	2.5247	3.0863	6.9997	6.7708	3.8026	2.5963	3.1485	8.7387	7.9294	7.7268
H18	2.7953	4.2283	2.1719	5.2491	1.1104	6.6487	2.1714	7.7675	2.7860	3.1200	2.5653	4.7646	4.4213	2.5272	3.0887	5.4292	5.1305		1.7758	6.7708	6.9997	3.0863	2.5247	8.7387	7.7268	7.9294	3.8026	3.1485	2.5963
H19	2.7953	4.2283	2.1719	5.2491	1.1104	6.6487	2.1714	7.7675	2.7860	2.5653	3.1200	4.4213	4.7646	3.0887	2.5272	5.1305	5.4292	1.7758		6.9997	6.7708	2.5247	3.0863	8.7387	7.9294	7.7268	3.8026	2.5963	3.1485
H20	4.2259	2.7932	5.2476	2.1692	6.6462	1.1092	7.7747	2.1748	9.1412	4.7621	4.4188	3.1185	2.5639	5.1292	5.4277	3.0863	2.5247	6.7708	6.9997		1.7745	7.8951	7.6931	2.5226	2.5397	3.1016	9.9593	9.4359	9.2664
H21	4.2259	2.7932	5.2476	2.1692	6.6462	1.1092	7.7747	2.1748	9.1412	4.4188	4.7621	2.5639	3.1185	5.4277	5.1292	2.5247	3.0863	6.9997	6.7708	1.7745		7.6931	7.8951	2.5226	3.1016	2.5397	9.9593	9.2664	9.4359
H22	4.2259	5.2476	2.7932	6.6462	2.1692	7.7747	1.1092	9.1412	2.1748	4.4188	4.7621	5.1292	5.4277	3.1185	2.5639	6.7708	6.9997	3.0863	2.5247	7.8951	7.6931		1.7745	9.9593	9.4359	9.2664	2.5226	2.5397	3.1016
H23	4.2259	5.2476	2.7932	6.6462	2.1692	7.7747	1.1092	9.1412	2.1748	4.7621	4.4188	5.4277	5.1292	2.5639	3.1185	6.9997	6.7708	2.5247	3.0863	7.6931	7.8951	1.7745		9.9593	9.2664	9.4359	2.5226	3.1016	2.5397
H24	6.0644	4.7558	7.3192	3.5223	8.6200	2.1961	9.8841	1.1054	11.1742	6.2314	6.2314	4.9147	4.9147	7.4234	7.4234	3.8026	3.8026	8.7387	8.7387	2.5226	2.5226	9.9593	9.9593		1.7880	1.7880	12.0659	11.3028	11.3028
H25	5.2802	4.2567	6.6784	2.8250	7.8063	2.1893	9.1788	1.1066	10.3443	5.4602	5.1615	4.7904	4.4470	6.8013	7.0306	3.1485	2.5963	7.7268	7.9294	2.5397	3.1016	9.4359	9.2664	1.7880		1.7863	11.3028	10.4765	10.3231
H26	5.2802	4.2567	6.6784	2.8250	7.8063	2.1893	9.1788	1.1066	10.3443	5.1615	5.4602	4.4470	4.7904	7.0306	6.8013	2.5963	3.1485	7.9294	7.7268	3.1016	2.5397	9.2664	9.4359	1.7880	1.7863		11.3028	10.3231	10.4765
H27	6.0644	7.3192	4.7558	8.6200	3.5223	9.8841	2.1961	11.1742	1.1054	6.2314	6.2314	7.4234	7.4234	4.9147	4.9147	8.7387	8.7387	3.8026	3.8026	9.9593	9.9593	2.5226	2.5226	12.0659	11.3028	11.3028		1.7880	1.7880
H28	5.2802	6.6784	4.2567	7.8063	2.8250	9.1788	2.1893	10.3443	1.1066	5.1615	5.4602	6.8013	7.0306	4.7904	4.4470	7.7268	7.9294	3.1485	2.5963	9.4359	9.2664	2.5397	3.1016	11.3028	10.4765	10.3231	1.7880		1.7863
H29	5.2802	6.6784	4.2567	7.8063	2.8250	9.1788	2.1893	10.3443	1.1066	5.4602	5.1615	7.0306	6.8013	4.4470	4.7904	7.9294	7.7268	2.5963	3.1485	9.2664	9.4359	3.1016	2.5397	11.3028	10.3231	10.4765	1.7880	1.7863

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.285	C1	C2	H12	109.269
C1	C2	H13	109.269	C1	C3	C5	113.285
C1	C3	H14	109.269	C1	C3	H15	109.269
C2	C1	C3	113.297	C2	C1	H10	109.269
C2	C1	H11	109.269	C2	C4	C6	113.340
C2	C4	H16	109.295	C2	C4	H17	109.295
C3	C1	H10	109.269	C3	C1	H11	109.269
C3	C5	C7	113.340	C3	C5	H18	109.295
C3	C5	H19	109.295	C4	C2	H12	109.276
C4	C2	H13	109.276	C4	C6	C8	112.858
C4	C6	H20	109.142	C4	C6	H21	109.142
C5	C3	H14	109.276	C5	C3	H15	109.276
C5	C7	C9	112.858	C5	C7	H22	109.142
C5	C7	H23	109.142	C6	C4	H16	109.235
C6	C4	H17	109.235	C6	C8	H24	111.515
C6	C8	H25	110.903	C6	C8	H26	110.903
C7	C5	H14	96.412	C7	C5	H15	96.412
C7	C9	H27	111.515	C7	C9	H28	110.903
C7	C9	H29	110.903	C8	C6	H20	109.617
C8	C6	H21	109.617	C9	C7	H22	109.617
C9	C7	H23	109.617	H10	C1	H11	106.224
H12	C2	H13	106.223	H14	C3	H15	106.223
H16	C4	H17	106.191	H18	C5	H19	106.191
H20	C6	H21	106.247	H22	C7	H23	106.247
H24	C8	H25	107.864	H24	C8	H26	107.864
H25	C8	H26	107.631	H27	C9	H28	107.864
H27	C9	H29	107.864	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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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All results from a given calculation for C9H20 (Nonane)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)