CCCBDB calculation results Page

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

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-354.071831
Energy at 298.15K
HF Energy	-352.583987
Nuclear repulsion energy	445.214489

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/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCSD/TZVP

A	B	C
0.31217	0.01158	0.01138

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

Geometric Data calculated at CCSD/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.359
C2	0.000	1.276	-0.481
C3	0.000	-1.276	-0.481
C4	0.000	2.552	0.359
C5	0.000	-2.552	0.359
C6	0.000	3.830	-0.479
C7	0.000	-3.830	-0.479
C8	0.000	5.098	0.374
C9	0.000	-5.098	0.374
H10	0.879	0.000	1.014
H11	-0.879	0.000	1.014
H12	0.879	1.276	-1.136
H13	-0.879	1.276	-1.136
H14	-0.879	-1.276	-1.136
H15	0.879	-1.276	-1.136
H16	0.879	2.551	1.014
H17	-0.879	2.551	1.014
H18	-0.879	-2.551	1.014
H19	0.879	-2.551	1.014
H20	-0.879	3.827	-1.133
H21	0.879	3.827	-1.133
H22	0.879	-3.827	-1.133
H23	-0.879	-3.827	-1.133
H24	0.000	5.997	-0.247
H25	-0.884	5.132	1.017
H26	0.884	5.132	1.017
H27	0.000	-5.997	-0.247
H28	0.884	-5.132	1.017
H29	-0.884	-5.132	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		1.5278	1.5278	2.5521	2.5521	3.9203	3.9203	5.0978	5.0978	1.0966	1.0966	2.1531	2.1531	2.1531	2.1531	2.7770	2.7770	2.7770	2.7770	4.2008	4.2008	4.2008	4.2008	6.0272	5.2493	5.2493	6.0272	5.2493	5.2493
C2	1.5278		2.5525	1.5277	3.9195	2.5534	5.1060	3.9159	6.4311	2.1534	2.1534	1.0965	1.0965	2.7777	2.7777	2.1529	2.1529	4.2023	4.2023	2.7758	2.7758	5.2195	5.2195	4.7262	4.2301	4.2301	7.2767	6.6404	6.6404
C3	1.5278	2.5525		3.9195	1.5277	5.1060	2.5534	6.4311	3.9159	2.1534	2.1534	2.7777	2.7777	1.0965	1.0965	4.2023	4.2023	2.1529	2.1529	5.2195	5.2195	2.7758	2.7758	7.2767	6.6404	6.6404	4.7262	4.2301	4.2301
C4	2.5521	1.5277	3.9195		5.1043	1.5280	6.4367	2.5457	7.6499	2.7777	2.7777	2.1536	2.1536	4.2026	4.2026	1.0966	1.0966	5.2198	5.2198	2.1507	2.1507	6.6103	6.6103	3.4975	2.8055	2.8055	8.5703	7.7631	7.7631
C5	2.5521	3.9195	1.5277	5.1043		6.4367	1.5280	7.6499	2.5457	2.7777	2.7777	4.2026	4.2026	2.1536	2.1536	5.2198	5.2198	1.0966	1.0966	6.6103	6.6103	2.1507	2.1507	8.5703	7.7631	7.7631	3.4975	2.8055	2.8055
C6	3.9203	2.5534	5.1060	1.5280	6.4367		7.6594	1.5283	8.9681	4.2035	4.2035	2.7798	2.7798	5.2221	5.2221	2.1538	2.1538	6.6121	6.6121	1.0954	1.0954	7.7349	7.7349	2.1794	2.1716	2.1716	9.8291	9.1289	9.1289
C7	3.9203	5.1060	2.5534	6.4367	1.5280	7.6594		8.9681	1.5283	4.2035	4.2035	5.2221	5.2221	2.7798	2.7798	6.6121	6.6121	2.1538	2.1538	7.7349	7.7349	1.0954	1.0954	9.8291	9.1289	9.1289	2.1794	2.1716	2.1716
C8	5.0978	3.9159	6.4311	2.5457	7.6499	1.5283	8.9681		10.1956	5.2125	5.2125	4.2025	4.2025	6.6087	6.6087	2.7693	2.7693	7.7259	7.7259	2.1582	2.1582	9.0939	9.0939	1.0924	1.0934	1.0934	11.1118	10.2884	10.2884
C9	5.0978	6.4311	3.9159	7.6499	2.5457	8.9681	1.5283	10.1956		5.2125	5.2125	6.6087	6.6087	4.2025	4.2025	7.7259	7.7259	2.7693	2.7693	9.0939	9.0939	2.1582	2.1582	11.1118	10.2884	10.2884	1.0924	1.0934	1.0934
H10	1.0966	2.1534	2.1534	2.7777	2.7777	4.2035	4.2035	5.2125	5.2125		1.7585	2.5002	3.0567	3.0567	2.5002	2.5512	3.0985	3.0985	2.5512	4.7275	4.3885	4.3885	4.7275	6.1906	5.4267	5.1324	6.1906	5.1324	5.4267
H11	1.0966	2.1534	2.1534	2.7777	2.7777	4.2035	4.2035	5.2125	5.2125	1.7585		3.0567	2.5002	2.5002	3.0567	3.0985	2.5512	2.5512	3.0985	4.3885	4.7275	4.7275	4.3885	6.1906	5.1324	5.4267	6.1906	5.4267	5.1324
H12	2.1531	1.0965	2.7777	2.1536	4.2026	2.7798	5.2221	4.2025	6.6087	2.5002	3.0567		1.7587	3.0989	2.5516	2.5004	3.0569	4.7290	4.3899	3.0985	2.5515	5.1030	5.3973	4.8837	4.7557	4.4168	7.3792	6.7602	6.9863
H13	2.1531	1.0965	2.7777	2.1536	4.2026	2.7798	5.2221	4.2025	6.6087	3.0567	2.5002	1.7587		2.5516	3.0989	3.0569	2.5004	4.3899	4.7290	2.5515	3.0985	5.3973	5.1030	4.8837	4.4168	4.7557	7.3792	6.9863	6.7602
H14	2.1531	2.7777	1.0965	4.2026	2.1536	5.2221	2.7798	6.6087	4.2025	3.0567	2.5002	3.0989	2.5516		1.7587	4.7290	4.3899	2.5004	3.0569	5.1030	5.3973	3.0985	2.5515	7.3792	6.7602	6.9863	4.8837	4.7557	4.4168
H15	2.1531	2.7777	1.0965	4.2026	2.1536	5.2221	2.7798	6.6087	4.2025	2.5002	3.0567	2.5516	3.0989	1.7587		4.3899	4.7290	3.0569	2.5004	5.3973	5.1030	2.5515	3.0985	7.3792	6.9863	6.7602	4.8837	4.4168	4.7557
H16	2.7770	2.1529	4.2023	1.0966	5.2198	2.1538	6.6121	2.7693	7.7259	2.5512	3.0985	2.5004	3.0569	4.7290	4.3899		1.7584	5.3969	5.1024	3.0548	2.4984	6.7303	6.9561	3.7731	3.1257	2.5812	8.6851	7.6836	7.8832
H17	2.7770	2.1529	4.2023	1.0966	5.2198	2.1538	6.6121	2.7693	7.7259	3.0985	2.5512	3.0569	2.5004	4.3899	4.7290	1.7584		5.1024	5.3969	2.4984	3.0548	6.9561	6.7303	3.7731	2.5812	3.1257	8.6851	7.8832	7.6836
H18	2.7770	4.2023	2.1529	5.2198	1.0966	6.6121	2.1538	7.7259	2.7693	3.0985	2.5512	4.7290	4.3899	2.5004	3.0569	5.3969	5.1024		1.7584	6.7303	6.9561	3.0548	2.4984	8.6851	7.6836	7.8832	3.7731	3.1257	2.5812
H19	2.7770	4.2023	2.1529	5.2198	1.0966	6.6121	2.1538	7.7259	2.7693	2.5512	3.0985	4.3899	4.7290	3.0569	2.5004	5.1024	5.3969	1.7584		6.9561	6.7303	2.4984	3.0548	8.6851	7.8832	7.6836	3.7731	2.5812	3.1257
H20	4.2008	2.7758	5.2195	2.1507	6.6103	1.0954	7.7349	2.1582	9.0939	4.7275	4.3885	3.0985	2.5515	5.1030	5.3973	3.0548	2.4984	6.7303	6.9561		1.7573	7.8536	7.6545	2.5028	2.5153	3.0712	9.9029	9.3810	9.2140
H21	4.2008	2.7758	5.2195	2.1507	6.6103	1.0954	7.7349	2.1582	9.0939	4.3885	4.7275	2.5515	3.0985	5.3973	5.1030	2.4984	3.0548	6.9561	6.7303	1.7573		7.6545	7.8536	2.5028	3.0712	2.5153	9.9029	9.2140	9.3810
H22	4.2008	5.2195	2.7758	6.6103	2.1507	7.7349	1.0954	9.0939	2.1582	4.3885	4.7275	5.1030	5.3973	3.0985	2.5515	6.7303	6.9561	3.0548	2.4984	7.8536	7.6545		1.7573	9.9029	9.3810	9.2140	2.5028	2.5153	3.0712
H23	4.2008	5.2195	2.7758	6.6103	2.1507	7.7349	1.0954	9.0939	2.1582	4.7275	4.3885	5.3973	5.1030	2.5515	3.0985	6.9561	6.7303	2.4984	3.0548	7.6545	7.8536	1.7573		9.9029	9.2140	9.3810	2.5028	3.0712	2.5153
H24	6.0272	4.7262	7.2767	3.4975	8.5703	2.1794	9.8291	1.0924	11.1118	6.1906	6.1906	4.8837	4.8837	7.3792	7.3792	3.7731	3.7731	8.6851	8.6851	2.5028	2.5028	9.9029	9.9029		1.7678	1.7678	11.9934	11.2354	11.2354
H25	5.2493	4.2301	6.6404	2.8055	7.7631	2.1716	9.1289	1.0934	10.2884	5.4267	5.1324	4.7557	4.4168	6.7602	6.9863	3.1257	2.5812	7.6836	7.8832	2.5153	3.0712	9.3810	9.2140	1.7678		1.7673	11.2354	10.4158	10.2648
H26	5.2493	4.2301	6.6404	2.8055	7.7631	2.1716	9.1289	1.0934	10.2884	5.1324	5.4267	4.4168	4.7557	6.9863	6.7602	2.5812	3.1257	7.8832	7.6836	3.0712	2.5153	9.2140	9.3810	1.7678	1.7673		11.2354	10.2648	10.4158
H27	6.0272	7.2767	4.7262	8.5703	3.4975	9.8291	2.1794	11.1118	1.0924	6.1906	6.1906	7.3792	7.3792	4.8837	4.8837	8.6851	8.6851	3.7731	3.7731	9.9029	9.9029	2.5028	2.5028	11.9934	11.2354	11.2354		1.7678	1.7678
H28	5.2493	6.6404	4.2301	7.7631	2.8055	9.1289	2.1716	10.2884	1.0934	5.1324	5.4267	6.7602	6.9863	4.7557	4.4168	7.6836	7.8832	3.1257	2.5812	9.3810	9.2140	2.5153	3.0712	11.2354	10.4158	10.2648	1.7678		1.7673
H29	5.2493	6.6404	4.2301	7.7631	2.8055	9.1289	2.1716	10.2884	1.0934	5.4267	5.1324	6.9863	6.7602	4.4168	4.7557	7.8832	7.6836	2.5812	3.1257	9.2140	9.3810	3.0712	2.5153	11.2354	10.2648	10.4158	1.7678	1.7673

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.289	C1	C2	H12	109.151
C1	C2	H13	109.151	C1	C3	C5	113.289
C1	C3	H14	109.151	C1	C3	H15	109.151
C2	C1	C3	113.306	C2	C1	H10	109.176
C2	C1	H11	109.176	C2	C4	C6	113.363
C2	C4	H16	109.145	C2	C4	H17	109.145
C3	C1	H10	109.176	C3	C1	H11	109.176
C3	C5	C7	113.363	C3	C5	H18	109.145
C3	C5	H19	109.145	C4	C2	H12	109.204
C4	C2	H13	109.204	C4	C6	C8	112.802
C4	C6	H20	109.011	C4	C6	H21	109.011
C5	C3	H14	109.204	C5	C3	H15	109.204
C5	C7	C9	112.802	C5	C7	H22	109.011
C5	C7	H23	109.011	C6	C4	H16	109.185
C6	C4	H17	109.185	C6	C8	H24	111.445
C6	C8	H25	110.762	C6	C8	H26	110.762
C7	C5	H14	96.580	C7	C5	H15	96.580
C7	C9	H27	111.445	C7	C9	H28	110.762
C7	C9	H29	110.762	C8	C6	H20	109.582
C8	C6	H21	109.582	C9	C7	H22	109.582
C9	C7	H23	109.582	H10	C1	H11	106.612
H12	C2	H13	106.626	H14	C3	H15	106.626
H16	C4	H17	106.595	H18	C5	H19	106.595
H20	C6	H21	106.665	H22	C7	H23	106.665
H24	C8	H25	107.949	H24	C8	H26	107.949
H25	C8	H26	107.833	H27	C9	H28	107.949
H27	C9	H29	107.949	H28	C9	H29	107.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)