CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-290.458411
Energy at 298.15K
HF Energy	-289.303388
Nuclear repulsion energy	329.699019

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.880	0.015	0.293
C2	1.184	-1.253	-0.220
C3	-0.303	-1.268	0.163
C4	-1.032	-0.014	-0.333
C5	-0.324	1.252	0.179
C6	1.162	1.276	-0.207
N7	-2.451	-0.104	0.031
H8	2.931	0.026	-0.021
H9	1.874	0.010	1.393
H10	1.273	-1.295	-1.315
H11	1.682	-2.148	0.174
H12	-0.806	-2.155	-0.239
H13	-0.395	-1.313	1.260
H14	-0.984	-0.010	-1.432
H15	-0.418	1.280	1.276
H16	-0.838	2.142	-0.209
H17	1.644	2.176	0.195
H18	1.248	1.329	-1.302
H19	-2.930	0.734	-0.287
H20	-2.524	-0.092	1.045

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5355	2.5361	2.9788	2.5306	1.5352	4.3408	1.0972	1.0999	2.1614	2.1753	3.4943	2.8060	3.3438	2.8020	3.4879	2.1764	2.1613	4.8986	4.4695
C2	1.5355		1.5353	2.5409	2.9513	2.5300	3.8201	2.1750	2.1617	1.0998	1.0970	2.1846	2.1641	2.7776	3.3502	3.9517	3.4853	2.8010	4.5693	4.0860
C3	2.5361	1.5353		1.5323	2.5201	2.9593	2.4463	3.4887	2.8081	2.1607	2.1714	1.0958	1.1018	2.1426	2.7833	3.4718	3.9569	3.3614	3.3335	2.6634
C4	2.9788	2.5409	1.5323		1.5380	2.5484	1.4676	3.9757	3.3793	2.8136	3.4890	2.1544	2.1513	1.1008	2.1541	2.1687	3.4981	2.8186	2.0412	2.0326
C5	2.5306	2.9513	2.5201	1.5380		1.5360	2.5263	3.4849	2.8014	3.3571	3.9476	3.4660	2.7841	2.1501	1.1013	1.0987	2.1747	2.1620	2.6974	2.7194
C6	1.5352	2.5300	2.9593	2.5484	1.5360		3.8749	2.1748	2.1611	2.8021	3.4844	3.9558	3.3584	2.7856	2.1673	2.1791	1.0970	1.0999	4.1288	4.1265
N7	4.3408	3.8201	2.4463	1.4676	2.5263	3.8749		5.3842	4.5355	4.1346	4.6128	2.6426	2.6834	2.0739	2.7566	2.7758	4.6899	4.1851	1.0166	1.0174
H8	1.0972	2.1750	3.4887	3.9757	3.4849	2.1748	5.3842		1.7661	2.4838	2.5147	4.3328	3.8073	4.1619	3.8051	4.3269	2.5159	2.4844	5.9104	5.5601
H9	1.0999	2.1617	2.8081	3.3793	2.8014	2.1611	4.5355	1.7661		3.0655	2.4856	3.8120	2.6292	4.0184	2.6232	3.8036	2.4866	3.0652	5.1406	4.4126
H10	2.1614	1.0998	2.1607	2.8136	3.3571	2.8021	4.1346	2.4838	3.0655		1.7642	2.4941	3.0677	2.5996	4.0257	4.1821	3.8035	2.6242	4.7790	4.6297
H11	2.1753	1.0970	2.1714	3.4890	3.9476	3.4844	4.6128	2.5147	2.4856	1.7642		2.5222	2.4876	3.7760	4.1687	4.9900	4.3245	3.8022	5.4581	4.7618
H12	3.4943	2.1846	1.0958	2.1544	3.4660	3.9558	2.6426	4.3328	3.8120	2.4941	2.5222		1.7677	2.4612	3.7744	4.2972	4.9951	4.1822	3.5861	2.9757
H13	2.8060	2.1641	1.1018	2.1513	2.7841	3.3584	2.6834	3.8073	2.6292	3.0677	2.4876	1.7677		3.0485	2.5934	3.7806	4.1792	4.0304	3.6075	2.4639
H14	3.3438	2.7776	2.1426	1.1008	2.1501	2.7856	2.0739	4.1619	4.0184	2.5996	3.7760	2.4612	3.0485		3.0527	2.4792	3.7856	2.6062	2.3775	2.9185
H15	2.8020	3.3502	2.7833	2.1541	1.1013	2.1673	2.7566	3.8051	2.6232	4.0257	4.1687	3.7744	2.5934	3.0527		1.7680	2.4952	3.0705	3.0087	2.5240
H16	3.4879	3.9517	3.4718	2.1687	1.0987	2.1791	2.7758	4.3269	3.8036	4.1821	4.9900	4.2972	3.7806	2.4792	1.7680		2.5146	2.4914	2.5233	3.0677
H17	2.1764	3.4853	3.9569	3.4981	2.1747	1.0970	4.6899	2.5159	2.4866	3.8035	4.3245	4.9951	4.1792	3.7856	2.4952	2.5146		1.7648	4.8203	4.8211
H18	2.1613	2.8010	3.3614	2.8186	2.1620	1.0999	4.1851	2.4844	3.0652	2.6242	3.8022	4.1822	4.0304	2.6062	3.0705	2.4914	1.7648		4.3411	4.6650
H19	4.8986	4.5693	3.3335	2.0412	2.6974	4.1288	1.0166	5.9104	5.1406	4.7790	5.4581	3.5861	3.6075	2.3775	3.0087	2.5233	4.8203	4.3411		1.6199
H20	4.4695	4.0860	2.6634	2.0326	2.7194	4.1265	1.0174	5.5601	4.4126	4.6297	4.7618	2.9757	2.4639	2.9185	2.5240	3.0677	4.8211	4.6650	1.6199

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.352	C1	C2	H10	109.085
C1	C2	H11	110.342	C1	C6	C5	110.969
C1	C6	H17	110.441	C1	C6	H18	109.085
C2	C1	C6	110.955	C2	C1	H8	110.305
C2	C1	H9	109.102	C2	C3	C4	111.848
C2	C3	H12	111.156	C2	C3	H13	109.192
C3	C2	H10	109.045	C3	C2	H11	110.044
C3	C4	C5	110.327	C3	C4	N7	109.251
C3	C4	H14	107.802	C4	C3	H12	108.990
C4	C3	H13	108.409	C4	C5	C6	111.998
C4	C5	H15	108.263	C4	C5	H16	109.541
C4	N7	H19	109.154	C4	N7	H20	108.400
C5	C4	N7	114.376	C5	C4	H14	107.989
C5	C6	H17	110.258	C5	C6	H18	109.094
C6	C1	H8	110.305	C6	C1	H9	109.074
C6	C5	H15	109.422	C6	C5	H16	110.506
N7	C4	H14	106.836	H8	C1	H9	107.001
H10	C2	H11	106.854	H12	C3	H13	107.095
H15	C5	H16	106.957	H17	C6	H18	106.890
H19	N7	H20	105.570

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CCD/6-311G**

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 C6H13N (cyclohexanamine)

using model chemistry: CCD/6-311G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)