CCCBDB calculation results Page

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

Energy calculated at CCSD(T)/TZVP

	hartrees
Energy at 0K	-354.122892
Energy at 298.15K
HF Energy	-352.583457
Nuclear repulsion energy	444.549570

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)/TZVP

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

A	B	C
0.31085	0.01155	0.01135

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

Geometric Data calculated at CCSD(T)/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	1.278	-0.483
C3	0.000	-1.278	-0.483
C4	0.000	2.556	0.359
C5	0.000	-2.556	0.359
C6	0.000	3.835	-0.480
C7	0.000	-3.835	-0.480
C8	0.000	5.104	0.375
C9	0.000	-5.104	0.375
H10	0.881	0.000	1.015
H11	-0.881	0.000	1.015
H12	0.881	1.278	-1.138
H13	-0.881	1.278	-1.138
H14	-0.881	-1.278	-1.138
H15	0.881	-1.278	-1.138
H16	0.881	2.554	1.015
H17	-0.881	2.554	1.015
H18	-0.881	-2.554	1.015
H19	0.881	-2.554	1.015
H20	-0.881	3.832	-1.135
H21	0.881	3.832	-1.135
H22	0.881	-3.832	-1.135
H23	-0.881	-3.832	-1.135
H24	0.000	6.005	-0.245
H25	-0.885	5.137	1.019
H26	0.885	5.137	1.019
H27	0.000	-6.005	-0.245
H28	0.885	-5.137	1.019
H29	-0.885	-5.137	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		1.5303	1.5303	2.5556	2.5556	3.9259	3.9259	5.1044	5.1044	1.0986	1.0986	2.1566	2.1566	2.1566	2.1566	2.7808	2.7808	2.7808	2.7808	4.2061	4.2061	4.2061	4.2061	6.0358	5.2547	5.2547	6.0358	5.2547	5.2547
C2	1.5303		2.5561	1.5301	3.9251	2.5571	5.1132	3.9213	6.4398	2.1570	2.1570	1.0985	1.0985	2.7817	2.7817	2.1563	2.1563	4.2082	4.2082	2.7790	2.7790	5.2261	5.2261	4.7333	4.2347	4.2347	7.2874	6.6480	6.6480
C3	1.5303	2.5561		3.9251	1.5301	5.1132	2.5571	6.4398	3.9213	2.1570	2.1570	2.7817	2.7817	1.0985	1.0985	4.2082	4.2082	2.1563	2.1563	5.2261	5.2261	2.7790	2.7790	7.2874	6.6480	6.6480	4.7333	4.2347	4.2347
C4	2.5556	1.5301	3.9251		5.1112	1.5305	6.4457	2.5488	7.6600	2.7816	2.7816	2.1572	2.1572	4.2087	4.2087	1.0986	1.0986	5.2269	5.2269	2.1535	2.1535	6.6188	6.6188	3.5024	2.8079	2.8079	8.5824	7.7718	7.7718
C5	2.5556	3.9251	1.5301	5.1112		6.4457	1.5305	7.6600	2.5488	2.7816	2.7816	4.2087	4.2087	2.1572	2.1572	5.2269	5.2269	1.0986	1.0986	6.6188	6.6188	2.1535	2.1535	8.5824	7.7718	7.7718	3.5024	2.8079	2.8079
C6	3.9259	2.5571	5.1132	1.5305	6.4457		7.6702	1.5309	8.9804	4.2096	4.2096	2.7840	2.7840	5.2296	5.2296	2.1573	2.1573	6.6213	6.6213	1.0973	1.0973	7.7451	7.7451	2.1831	2.1745	2.1745	9.8434	9.1399	9.1399
C7	3.9259	5.1132	2.5571	6.4457	1.5305	7.6702		8.9804	1.5309	4.2096	4.2096	5.2296	5.2296	2.7840	2.7840	6.6213	6.6213	2.1573	2.1573	7.7451	7.7451	1.0973	1.0973	9.8434	9.1399	9.1399	2.1831	2.1745	2.1745
C8	5.1044	3.9213	6.4398	2.5488	7.6600	1.5309	8.9804		10.2087	5.2192	5.2192	4.2086	4.2086	6.6179	6.6179	2.7727	2.7727	7.7359	7.7359	2.1625	2.1625	9.1057	9.1057	1.0942	1.0951	1.0951	11.1271	10.3000	10.3000
C9	5.1044	6.4398	3.9213	7.6600	2.5488	8.9804	1.5309	10.2087		5.2192	5.2192	6.6179	6.6179	4.2086	4.2086	7.7359	7.7359	2.7727	2.7727	9.1057	9.1057	2.1625	2.1625	11.1271	10.3000	10.3000	1.0942	1.0951	1.0951
H10	1.0986	2.1570	2.1570	2.7816	2.7816	4.2096	4.2096	5.2192	5.2192		1.7627	2.5035	3.0619	3.0619	2.5035	2.5545	3.1036	3.1036	2.5545	4.7339	4.3937	4.3937	4.7339	6.1992	5.4326	5.1373	6.1992	5.1373	5.4326
H11	1.0986	2.1570	2.1570	2.7816	2.7816	4.2096	4.2096	5.2192	5.2192	1.7627		3.0619	2.5035	2.5035	3.0619	3.1036	2.5545	2.5545	3.1036	4.3937	4.7339	4.7339	4.3937	6.1992	5.1373	5.4326	6.1992	5.4326	5.1373
H12	2.1566	1.0985	2.7817	2.1572	4.2087	2.7840	5.2296	4.2086	6.6179	2.5035	3.0619		1.7629	3.1043	2.5551	2.5036	3.0619	4.7360	4.3957	3.1032	2.5543	5.1094	5.4047	4.8916	4.7617	4.4218	7.3903	6.7680	6.9947
H13	2.1566	1.0985	2.7817	2.1572	4.2087	2.7840	5.2296	4.2086	6.6179	3.0619	2.5035	1.7629		2.5551	3.1043	3.0619	2.5036	4.3957	4.7360	2.5543	3.1032	5.4047	5.1094	4.8916	4.4218	4.7617	7.3903	6.9947	6.7680
H14	2.1566	2.7817	1.0985	4.2087	2.1572	5.2296	2.7840	6.6179	4.2086	3.0619	2.5035	3.1043	2.5551		1.7629	4.7360	4.3957	2.5036	3.0619	5.1094	5.4047	3.1032	2.5543	7.3903	6.7680	6.9947	4.8916	4.7617	4.4218
H15	2.1566	2.7817	1.0985	4.2087	2.1572	5.2296	2.7840	6.6179	4.2086	2.5035	3.0619	2.5551	3.1043	1.7629		4.3957	4.7360	3.0619	2.5036	5.4047	5.1094	2.5543	3.1032	7.3903	6.9947	6.7680	4.8916	4.4218	4.7617
H16	2.7808	2.1563	4.2082	1.0986	5.2269	2.1573	6.6213	2.7727	7.7359	2.5545	3.1036	2.5036	3.0619	4.7360	4.3957		1.7626	5.4045	5.1089	3.0595	2.5011	6.7386	6.9652	3.7782	3.1292	2.5829	8.6970	7.6918	7.8921
H17	2.7808	2.1563	4.2082	1.0986	5.2269	2.1573	6.6213	2.7727	7.7359	3.1036	2.5545	3.0619	2.5036	4.3957	4.7360	1.7626		5.1089	5.4045	2.5011	3.0595	6.9652	6.7386	3.7782	2.5829	3.1292	8.6970	7.8921	7.6918
H18	2.7808	4.2082	2.1563	5.2269	1.0986	6.6213	2.1573	7.7359	2.7727	3.1036	2.5545	4.7360	4.3957	2.5036	3.0619	5.4045	5.1089		1.7626	6.7386	6.9652	3.0595	2.5011	8.6970	7.6918	7.8921	3.7782	3.1292	2.5829
H19	2.7808	4.2082	2.1563	5.2269	1.0986	6.6213	2.1573	7.7359	2.7727	2.5545	3.1036	4.3957	4.7360	3.0619	2.5036	5.1089	5.4045	1.7626		6.9652	6.7386	2.5011	3.0595	8.6970	7.8921	7.6918	3.7782	2.5829	3.1292
H20	4.2061	2.7790	5.2261	2.1535	6.6188	1.0973	7.7451	2.1625	9.1057	4.7339	4.3937	3.1032	2.5543	5.1094	5.4047	3.0595	2.5011	6.7386	6.9652		1.7614	7.8635	7.6637	2.5084	2.5190	3.0763	9.9167	9.3918	9.2243
H21	4.2061	2.7790	5.2261	2.1535	6.6188	1.0973	7.7451	2.1625	9.1057	4.3937	4.7339	2.5543	3.1032	5.4047	5.1094	2.5011	3.0595	6.9652	6.7386	1.7614		7.6637	7.8635	2.5084	3.0763	2.5190	9.9167	9.2243	9.3918
H22	4.2061	5.2261	2.7790	6.6188	2.1535	7.7451	1.0973	9.1057	2.1625	4.3937	4.7339	5.1094	5.4047	3.1032	2.5543	6.7386	6.9652	3.0595	2.5011	7.8635	7.6637		1.7614	9.9167	9.3918	9.2243	2.5084	2.5190	3.0763
H23	4.2061	5.2261	2.7790	6.6188	2.1535	7.7451	1.0973	9.1057	2.1625	4.7339	4.3937	5.4047	5.1094	2.5543	3.1032	6.9652	6.7386	2.5011	3.0595	7.6637	7.8635	1.7614		9.9167	9.2243	9.3918	2.5084	3.0763	2.5190
H24	6.0358	4.7333	7.2874	3.5024	8.5824	2.1831	9.8434	1.0942	11.1271	6.1992	6.1992	4.8916	4.8916	7.3903	7.3903	3.7782	3.7782	8.6970	8.6970	2.5084	2.5084	9.9167	9.9167		1.7709	1.7709	12.0109	11.2492	11.2492
H25	5.2547	4.2347	6.6480	2.8079	7.7718	2.1745	9.1399	1.0951	10.3000	5.4326	5.1373	4.7617	4.4218	6.7680	6.9947	3.1292	2.5829	7.6918	7.8921	2.5190	3.0763	9.3918	9.2243	1.7709		1.7705	11.2492	10.4261	10.2746
H26	5.2547	4.2347	6.6480	2.8079	7.7718	2.1745	9.1399	1.0951	10.3000	5.1373	5.4326	4.4218	4.7617	6.9947	6.7680	2.5829	3.1292	7.8921	7.6918	3.0763	2.5190	9.2243	9.3918	1.7709	1.7705		11.2492	10.2746	10.4261
H27	6.0358	7.2874	4.7333	8.5824	3.5024	9.8434	2.1831	11.1271	1.0942	6.1992	6.1992	7.3903	7.3903	4.8916	4.8916	8.6970	8.6970	3.7782	3.7782	9.9167	9.9167	2.5084	2.5084	12.0109	11.2492	11.2492		1.7709	1.7709
H28	5.2547	6.6480	4.2347	7.7718	2.8079	9.1399	2.1745	10.3000	1.0951	5.1373	5.4326	6.7680	6.9947	4.7617	4.4218	7.6918	7.8921	3.1292	2.5829	9.3918	9.2243	2.5190	3.0763	11.2492	10.4261	10.2746	1.7709		1.7705
H29	5.2547	6.6480	4.2347	7.7718	2.8079	9.1399	2.1745	10.3000	1.0951	5.4326	5.1373	6.9947	6.7680	4.4218	4.7617	7.8921	7.6918	2.5829	3.1292	9.2243	9.3918	3.0763	2.5190	11.2492	10.2746	10.4261	1.7709	1.7705

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.247	C1	C2	H12	109.137
C1	C2	H13	109.137	C1	C3	C5	113.247
C1	C3	H14	109.137	C1	C3	H15	109.137
C2	C1	C3	113.270	C2	C1	H10	109.166
C2	C1	H11	109.166	C2	C4	C6	113.330
C2	C4	H16	109.127	C2	C4	H17	109.127
C3	C1	H10	109.166	C3	C1	H11	109.166
C3	C5	C7	113.330	C3	C5	H18	109.127
C3	C5	H19	109.127	C4	C2	H12	109.197
C4	C2	H13	109.197	C4	C6	C8	112.722
C4	C6	H20	108.957	C4	C6	H21	108.957
C5	C3	H14	109.197	C5	C3	H15	109.197
C5	C7	C9	112.722	C5	C7	H22	108.957
C5	C7	H23	108.957	C6	C4	H16	109.177
C6	C4	H17	109.177	C6	C8	H24	111.445
C6	C8	H25	110.711	C6	C8	H26	110.711
C7	C5	H14	96.564	C7	C5	H15	96.564
C7	C9	H27	111.445	C7	C9	H28	110.711
C7	C9	H29	110.711	C8	C6	H20	109.633
C8	C6	H21	109.633	C9	C7	H22	109.633
C9	C7	H23	109.633	H10	C1	H11	106.697
H12	C2	H13	106.718	H14	C3	H15	106.718
H16	C4	H17	106.686	H18	C5	H19	106.686
H20	C6	H21	106.757	H22	C7	H23	106.757
H24	C8	H25	107.979	H24	C8	H26	107.979
H25	C8	H26	107.881	H27	C9	H28	107.979
H27	C9	H29	107.979	H28	C9	H29	107.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CCSD(T)/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(T)/TZVP

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)