CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-353.952339
Energy at 298.15K
HF Energy	-352.495064
Nuclear repulsion energy	442.802495

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=FULL/cc-pVDZ

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

A	B	C
0.30798	0.01148	0.01128

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

Geometric Data calculated at CCSD=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	1.281	-0.481
C3	0.000	-1.281	-0.481
C4	0.000	2.562	0.361
C5	0.000	-2.562	0.361
C6	0.000	3.845	-0.480
C7	0.000	-3.845	-0.480
C8	0.000	5.119	0.372
C9	0.000	-5.119	0.372
H10	0.886	0.000	1.027
H11	-0.886	0.000	1.027
H12	0.886	1.281	-1.147
H13	-0.886	1.281	-1.147
H14	-0.886	-1.281	-1.147
H15	0.886	-1.281	-1.147
H16	0.886	2.563	1.027
H17	-0.886	2.563	1.027
H18	-0.886	-2.563	1.027
H19	0.886	-2.563	1.027
H20	-0.886	3.843	-1.145
H21	0.886	3.843	-1.145
H22	0.886	-3.843	-1.145
H23	-0.886	-3.843	-1.145
H24	0.000	6.026	-0.256
H25	-0.892	5.158	1.024
H26	0.892	5.158	1.024
H27	0.000	-6.026	-0.256
H28	0.892	-5.158	1.024
H29	-0.892	-5.158	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		1.5336	1.5336	2.5624	2.5624	3.9356	3.9356	5.1186	5.1186	1.1083	1.1083	2.1684	2.1684	2.1684	2.1684	2.7921	2.7921	2.7921	2.7921	4.2216	4.2216	4.2216	4.2216	6.0578	5.2761	5.2761	6.0578	5.2761	5.2761
C2	1.5336		2.5626	1.5334	3.9350	2.5632	5.1258	3.9311	6.4566	2.1684	2.1684	1.1083	1.1083	2.7919	2.7919	2.1687	2.1687	4.2234	4.2234	2.7905	2.7905	5.2424	5.2424	4.7503	4.2530	4.2530	7.3110	6.6726	6.6726
C3	1.5336	2.5626		3.9350	1.5334	5.1258	2.5632	6.4566	3.9311	2.1684	2.1684	2.7919	2.7919	1.1083	1.1083	4.2234	4.2234	2.1687	2.1687	5.2424	5.2424	2.7905	2.7905	7.3110	6.6726	6.6726	4.7503	4.2530	4.2530
C4	2.5624	1.5334	3.9350		5.1248	1.5337	6.4620	2.5562	7.6810	2.7918	2.7918	2.1684	2.1684	4.2230	4.2230	1.1085	1.1085	5.2435	5.2435	2.1665	2.1665	6.6394	6.6394	3.5184	2.8232	2.8232	8.6108	7.7998	7.7998
C5	2.5624	3.9350	1.5334	5.1248		6.4620	1.5337	7.6810	2.5562	2.7918	2.7918	4.2230	4.2230	2.1684	2.1684	5.2435	5.2435	1.1085	1.1085	6.6394	6.6394	2.1665	2.1665	8.6108	7.7998	7.7998	3.5184	2.8232	2.8232
C6	3.9356	2.5632	5.1258	1.5337	6.4620		7.6890	1.5331	9.0036	4.2235	4.2235	2.7929	2.7929	5.2443	5.2443	2.1683	2.1683	6.6415	6.6415	1.1074	1.1074	7.7668	7.7668	2.1932	2.1869	2.1869	9.8733	9.1706	9.1706
C7	3.9356	5.1258	2.5632	6.4620	1.5337	7.6890		9.0036	1.5331	4.2235	4.2235	5.2443	5.2443	2.7929	2.7929	6.6415	6.6415	2.1683	2.1683	7.7668	7.7668	1.1074	1.1074	9.8733	9.1706	9.1706	2.1932	2.1869	2.1869
C8	5.1186	3.9311	6.4566	2.5562	7.6810	1.5331	9.0036		10.2372	5.2359	5.2359	4.2213	4.2213	6.6371	6.6371	2.7834	2.7834	7.7599	7.7599	2.1713	2.1713	9.1321	9.1321	1.1039	1.1052	1.1052	11.1625	10.3356	10.3356
C9	5.1186	6.4566	3.9311	7.6810	2.5562	9.0036	1.5331	10.2372		5.2359	5.2359	6.6371	6.6371	4.2213	4.2213	7.7599	7.7599	2.7834	2.7834	9.1321	9.1321	2.1713	2.1713	11.1625	10.3356	10.3356	1.1039	1.1052	1.1052
H10	1.1083	2.1684	2.1684	2.7918	2.7918	4.2235	4.2235	5.2359	5.2359		1.7724	2.5233	3.0836	3.0836	2.5233	2.5626	3.1159	3.1159	2.5626	4.7566	4.4143	4.4143	4.7566	6.2247	5.4557	5.1578	6.2247	5.1578	5.4557
H11	1.1083	2.1684	2.1684	2.7918	2.7918	4.2235	4.2235	5.2359	5.2359	1.7724		3.0836	2.5233	2.5233	3.0836	3.1159	2.5626	2.5626	3.1159	4.4143	4.7566	4.7566	4.4143	6.2247	5.1578	5.4557	6.2247	5.4557	5.1578
H12	2.1684	1.1083	2.7919	2.1684	4.2230	2.7929	5.2443	4.2213	6.6371	2.5233	3.0836		1.7725	3.1157	2.5624	2.5237	3.0840	4.7586	4.4161	3.1148	2.5617	5.1241	5.4218	4.9086	4.7856	4.4430	7.4147	6.7951	7.0239
H13	2.1684	1.1083	2.7919	2.1684	4.2230	2.7929	5.2443	4.2213	6.6371	3.0836	2.5233	1.7725		2.5624	3.1157	3.0840	2.5237	4.4161	4.7586	2.5617	3.1148	5.4218	5.1241	4.9086	4.4430	4.7856	7.4147	7.0239	6.7951
H14	2.1684	2.7919	1.1083	4.2230	2.1684	5.2443	2.7929	6.6371	4.2213	3.0836	2.5233	3.1157	2.5624		1.7725	4.7586	4.4161	2.5237	3.0840	5.1241	5.4218	3.1148	2.5617	7.4147	6.7951	7.0239	4.9086	4.7856	4.4430
H15	2.1684	2.7919	1.1083	4.2230	2.1684	5.2443	2.7929	6.6371	4.2213	2.5233	3.0836	2.5624	3.1157	1.7725		4.4161	4.7586	3.0840	2.5237	5.4218	5.1241	2.5617	3.1148	7.4147	7.0239	6.7951	4.9086	4.4430	4.7856
H16	2.7921	2.1687	4.2234	1.1085	5.2435	2.1683	6.6415	2.7834	7.7599	2.5626	3.1159	2.5237	3.0840	4.7586	4.4161		1.7725	5.4231	5.1252	3.0819	2.5216	6.7639	6.9921	3.7985	3.1460	2.5952	8.7293	7.7204	7.9226
H17	2.7921	2.1687	4.2234	1.1085	5.2435	2.1683	6.6415	2.7834	7.7599	3.1159	2.5626	3.0840	2.5237	4.4161	4.7586	1.7725		5.1252	5.4231	2.5216	3.0819	6.9921	6.7639	3.7985	2.5952	3.1460	8.7293	7.9226	7.7204
H18	2.7921	4.2234	2.1687	5.2435	1.1085	6.6415	2.1683	7.7599	2.7834	3.1159	2.5626	4.7586	4.4161	2.5237	3.0840	5.4231	5.1252		1.7725	6.7639	6.9921	3.0819	2.5216	8.7293	7.7204	7.9226	3.7985	3.1460	2.5952
H19	2.7921	4.2234	2.1687	5.2435	1.1085	6.6415	2.1683	7.7599	2.7834	2.5626	3.1159	4.4161	4.7586	3.0840	2.5237	5.1252	5.4231	1.7725		6.9921	6.7639	2.5216	3.0819	8.7293	7.9226	7.7204	3.7985	2.5952	3.1460
H20	4.2216	2.7905	5.2424	2.1665	6.6394	1.1074	7.7668	2.1713	9.1321	4.7566	4.4143	3.1148	2.5617	5.1241	5.4218	3.0819	2.5216	6.7639	6.9921		1.7714	7.8872	7.6858	2.5183	2.5363	3.0973	9.9486	9.4274	9.2583
H21	4.2216	2.7905	5.2424	2.1665	6.6394	1.1074	7.7668	2.1713	9.1321	4.4143	4.7566	2.5617	3.1148	5.4218	5.1241	2.5216	3.0819	6.9921	6.7639	1.7714		7.6858	7.8872	2.5183	3.0973	2.5363	9.9486	9.2583	9.4274
H22	4.2216	5.2424	2.7905	6.6394	2.1665	7.7668	1.1074	9.1321	2.1713	4.4143	4.7566	5.1241	5.4218	3.1148	2.5617	6.7639	6.9921	3.0819	2.5216	7.8872	7.6858		1.7714	9.9486	9.4274	9.2583	2.5183	2.5363	3.0973
H23	4.2216	5.2424	2.7905	6.6394	2.1665	7.7668	1.1074	9.1321	2.1713	4.7566	4.4143	5.4218	5.1241	2.5617	3.1148	6.9921	6.7639	2.5216	3.0819	7.6858	7.8872	1.7714		9.9486	9.2583	9.4274	2.5183	3.0973	2.5363
H24	6.0578	4.7503	7.3110	3.5184	8.6108	2.1932	9.8733	1.1039	11.1625	6.2247	6.2247	4.9086	4.9086	7.4147	7.4147	3.7985	3.7985	8.7293	8.7293	2.5183	2.5183	9.9486	9.9486		1.7854	1.7854	12.0524	11.2923	11.2923
H25	5.2761	4.2530	6.6726	2.8232	7.7998	2.1869	9.1706	1.1052	10.3356	5.4557	5.1578	4.7856	4.4430	6.7951	7.0239	3.1460	2.5952	7.7204	7.9226	2.5363	3.0973	9.4274	9.2583	1.7854		1.7839	11.2923	10.4688	10.3157
H26	5.2761	4.2530	6.6726	2.8232	7.7998	2.1869	9.1706	1.1052	10.3356	5.1578	5.4557	4.4430	4.7856	7.0239	6.7951	2.5952	3.1460	7.9226	7.7204	3.0973	2.5363	9.2583	9.4274	1.7854	1.7839		11.2923	10.3157	10.4688
H27	6.0578	7.3110	4.7503	8.6108	3.5184	9.8733	2.1932	11.1625	1.1039	6.2247	6.2247	7.4147	7.4147	4.9086	4.9086	8.7293	8.7293	3.7985	3.7985	9.9486	9.9486	2.5183	2.5183	12.0524	11.2923	11.2923		1.7854	1.7854
H28	5.2761	6.6726	4.2530	7.7998	2.8232	9.1706	2.1869	10.3356	1.1052	5.1578	5.4557	6.7951	7.0239	4.7856	4.4430	7.7204	7.9226	3.1460	2.5952	9.4274	9.2583	2.5363	3.0973	11.2923	10.4688	10.3157	1.7854		1.7839
H29	5.2761	6.6726	4.2530	7.7998	2.8232	9.1706	2.1869	10.3356	1.1052	5.4557	5.1578	7.0239	6.7951	4.4430	4.7856	7.9226	7.7204	2.5952	3.1460	9.2583	9.4274	3.0973	2.5363	11.2923	10.3157	10.4688	1.7854	1.7839

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.328	C1	C2	H12	109.264
C1	C2	H13	109.264	C1	C3	C5	113.328
C1	C3	H14	109.264	C1	C3	H15	109.264
C2	C1	C3	113.333	C2	C1	H10	109.269
C2	C1	H11	109.269	C2	C4	C6	113.377
C2	C4	H16	109.287	C2	C4	H17	109.287
C3	C1	H10	109.269	C3	C1	H11	109.269
C3	C5	C7	113.377	C3	C5	H18	109.287
C3	C5	H19	109.287	C4	C2	H12	109.275
C4	C2	H13	109.275	C4	C6	C8	112.924
C4	C6	H20	109.160	C4	C6	H21	109.160
C5	C3	H14	109.275	C5	C3	H15	109.275
C5	C7	C9	112.924	C5	C7	H22	109.160
C5	C7	H23	109.160	C6	C4	H16	109.239
C6	C4	H17	109.239	C6	C8	H24	111.512
C6	C8	H25	110.934	C6	C8	H26	110.934
C7	C5	H14	96.441	C7	C5	H15	96.441
C7	C9	H27	111.512	C7	C9	H28	110.934
C7	C9	H29	110.934	C8	C6	H20	109.579
C8	C6	H21	109.579	C9	C7	H22	109.579
C9	C7	H23	109.579	H10	C1	H11	106.185
H12	C2	H13	106.186	H14	C3	H15	106.186
H16	C4	H17	106.159	H18	C5	H19	106.159
H20	C6	H21	106.215	H22	C7	H23	106.215
H24	C8	H25	107.839	H24	C8	H26	107.839
H25	C8	H26	107.620	H27	C9	H28	107.839
H27	C9	H29	107.839	H28	C9	H29	107.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)