CCCBDB calculation results Page

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

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-290.371607
Energy at 298.15K
HF Energy	-289.258331
Nuclear repulsion energy	330.138948

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	0.012	0.291
C2	1.180	-1.253	-0.217
C3	-0.305	-1.265	0.158
C4	-1.029	-0.010	-0.332
C5	-0.320	1.253	0.179
C6	1.164	1.272	-0.205
N7	-2.448	-0.099	0.034
H8	2.925	0.020	-0.026
H9	1.881	0.007	1.387
H10	1.276	-1.304	-1.307
H11	1.672	-2.144	0.182
H12	-0.805	-2.146	-0.252
H13	-0.404	-1.321	1.250
H14	-0.992	-0.003	-1.428
H15	-0.416	1.288	1.271
H16	-0.827	2.141	-0.211
H17	1.645	2.167	0.199
H18	1.254	1.332	-1.296
H19	-2.951	0.718	-0.296
H20	-2.543	-0.114	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		1.5319	2.5339	2.9744	2.5275	1.5317	4.3358	1.0931	1.0960	2.1564	2.1688	3.4859	2.8123	3.3466	2.8029	3.4800	2.1700	2.1570	4.9163	4.4880
C2	1.5319		1.5322	2.5382	2.9476	2.5258	3.8154	2.1682	2.1573	1.0959	1.0929	2.1766	2.1600	2.7841	3.3494	3.9436	3.4768	2.8028	4.5780	4.0935
C3	2.5339	1.5322		1.5296	2.5184	2.9548	2.4422	3.4815	2.8131	2.1562	2.1642	1.0918	1.0978	2.1401	2.7872	3.4656	3.9480	3.3604	3.3372	2.6687
C4	2.9744	2.5382	1.5296		1.5357	2.5439	1.4674	3.9661	3.3804	2.8182	3.4811	2.1491	2.1473	1.0970	2.1511	2.1634	3.4888	2.8187	2.0549	2.0489
C5	2.5275	2.9476	2.5184	1.5357		1.5328	2.5254	3.4771	2.8030	3.3605	3.9382	3.4599	2.7895	2.1471	1.0974	1.0945	2.1671	2.1579	2.7265	2.7501
C6	1.5317	2.5258	2.9548	2.5439	1.5328		3.8708	2.1681	2.1562	2.8045	3.4759	3.9447	3.3619	2.7878	2.1626	2.1727	1.0930	1.0960	4.1530	4.1508
N7	4.3358	3.8154	2.4422	1.4674	2.5254	3.8708		5.3743	4.5369	4.1373	4.6019	2.6399	2.6734	2.0650	2.7532	2.7754	4.6811	4.1857	1.0149	1.0158
H8	1.0931	2.1682	3.4815	3.9661	3.4771	2.1681	5.3743		1.7571	2.4722	2.5094	4.3186	3.8093	4.1604	3.8019	4.3142	2.5098	2.4749	5.9231	5.5739
H9	1.0960	2.1573	2.8131	3.3804	2.8030	2.1562	4.5369	1.7571		3.0572	2.4754	3.8128	2.6474	4.0228	2.6327	3.8005	2.4763	3.0572	5.1661	4.4396
H10	2.1564	1.0959	2.1562	2.8182	3.3605	2.8045	4.1373	2.4722	3.0572		1.7551	2.4803	3.0597	2.6179	4.0284	4.1825	3.8016	2.6366	4.7934	4.6410
H11	2.1688	1.0929	2.1642	3.4811	3.9382	3.4759	4.6019	2.5094	2.4754	1.7551		2.5144	2.4757	3.7784	4.1624	4.9765	4.3116	3.8007	5.4582	4.7580
H12	3.4859	2.1766	1.0918	2.1491	3.4599	3.9447	2.6399	4.3186	3.8128	2.4803	2.5144		1.7591	2.4516	3.7757	4.2867	4.9803	4.1743	3.5788	2.9722
H13	2.8123	2.1600	1.0978	2.1473	2.7895	3.3619	2.6734	3.8093	2.6474	3.0597	2.4757	1.7591		3.0419	2.6088	3.7814	4.1800	4.0337	3.6101	2.4649
H14	3.3466	2.7841	2.1401	1.0970	2.1471	2.7878	2.0650	4.1604	4.0228	2.6179	3.7784	2.4516	3.0419		3.0465	2.4703	3.7827	2.6166	2.3739	2.9212
H15	2.8029	3.3494	2.7872	2.1511	1.0974	2.1626	2.7532	3.8019	2.6327	4.0284	4.1624	3.7757	2.6088	3.0465		1.7592	2.4845	3.0628	3.0338	2.5571
H16	3.4800	3.9436	3.4656	2.1634	1.0945	2.1727	2.7754	4.3142	3.8005	4.1825	4.9765	4.2867	3.7814	2.4703	1.7592		2.5063	2.4824	2.5573	3.0993
H17	2.1700	3.4768	3.9480	3.4888	2.1671	1.0930	4.6811	2.5098	2.4763	3.8016	4.3116	4.9803	4.1800	3.7827	2.4845	2.5063		1.7556	4.8441	4.8436
H18	2.1570	2.8028	3.3604	2.8187	2.1579	1.0960	4.1857	2.4749	3.0572	2.6366	3.8007	4.1743	4.0337	2.6166	3.0628	2.4824	1.7556		4.3654	4.6894
H19	4.9163	4.5780	3.3372	2.0549	2.7265	4.1530	1.0149	5.9231	5.1661	4.7934	5.4582	3.5788	3.6101	2.3739	3.0338	2.5573	4.8441	4.3654		1.6300
H20	4.4880	4.0935	2.6687	2.0489	2.7501	4.1508	1.0158	5.5739	4.4396	4.6410	4.7580	2.9722	2.4649	2.9212	2.5571	3.0993	4.8436	4.6894	1.6300

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.570	C1	C2	H10	109.158
C1	C2	H11	110.314	C1	C6	C5	111.126
C1	C6	H17	110.412	C1	C6	H18	109.214
C2	C1	C6	111.062	C2	C1	H8	110.258
C2	C1	H9	109.227	C2	C3	C4	111.985
C2	C3	H12	110.975	C2	C3	H13	109.317
C3	C2	H10	109.125	C3	C2	H11	109.930
C3	C4	C5	110.485	C3	C4	N7	109.133
C3	C4	H14	107.995	C4	C3	H12	108.991
C4	C3	H13	108.506	C4	C5	C6	111.999
C4	C5	H15	108.415	C4	C5	H16	109.533
C4	N7	H19	110.426	C4	N7	H20	109.867
C5	C4	N7	114.457	C5	C4	H14	108.128
C5	C6	H17	110.111	C5	C6	H18	109.218
C6	C1	H8	110.262	C6	C1	H9	109.153
C6	C5	H15	109.506	C6	C5	H16	110.470
N7	C4	H14	106.377	H8	C1	H9	106.771
H10	C2	H11	106.607	H12	C3	H13	106.907
H15	C5	H16	106.758	H17	C6	H18	106.644
H19	N7	H20	106.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)