CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-290.445895
Energy at 298.15K
HF Energy	-289.267175
Nuclear repulsion energy	331.182944

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 MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.870	0.011	0.294
C2	1.174	-1.248	-0.223
C3	-0.304	-1.258	0.166
C4	-1.024	-0.010	-0.332
C5	-0.318	1.246	0.185
C6	1.159	1.266	-0.211
N7	-2.441	-0.104	0.025
H8	2.920	0.019	-0.010
H9	1.857	0.007	1.390
H10	1.259	-1.283	-1.314
H11	1.671	-2.144	0.160
H12	-0.812	-2.143	-0.225
H13	-0.392	-1.296	1.260
H14	-0.972	-0.004	-1.429
H15	-0.405	1.265	1.279
H16	-0.831	2.139	-0.190
H17	1.645	2.166	0.177
H18	1.239	1.311	-1.303
H19	-2.917	0.740	-0.281
H20	-2.515	-0.098	1.039

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		1.5286	2.5208	2.9611	2.5148	1.5284	4.3209	1.0934	1.0960	2.1533	2.1682	3.4787	2.7851	3.3240	2.7780	3.4717	2.1696	2.1536	4.8762	4.4491
C2	1.5286		1.5286	2.5255	2.9350	2.5145	3.8000	2.1672	2.1544	1.0959	1.0933	2.1783	2.1568	2.7589	3.3264	3.9356	3.4693	2.7782	4.5492	4.0652
C3	2.5208	1.5286		1.5250	2.5047	2.9423	2.4328	3.4722	2.7877	2.1533	2.1644	1.0925	1.0980	2.1363	2.7599	3.4557	3.9402	3.3374	3.3198	2.6453
C4	2.9611	2.5255	1.5250		1.5310	2.5318	1.4643	3.9572	3.3572	2.7930	3.4727	2.1469	2.1426	1.0979	2.1460	2.1615	3.4810	2.7941	2.0368	2.0276
C5	2.5148	2.9350	2.5047	1.5310		1.5293	2.5212	3.4683	2.7788	3.3369	3.9304	3.4499	2.7616	2.1440	1.0976	1.0952	2.1678	2.1546	2.6886	2.7135
C6	1.5284	2.5145	2.9423	2.5318	1.5293		3.8594	2.1673	2.1536	2.7801	3.4681	3.9383	3.3370	2.7644	2.1601	2.1727	1.0934	1.0960	4.1107	4.1137
N7	4.3209	3.8000	2.4328	1.4643	2.5212	3.8594		5.3625	4.5115	4.1082	4.5920	2.6223	2.6734	2.0689	2.7556	2.7691	4.6768	4.1602	1.0161	1.0167
H8	1.0934	2.1672	3.4722	3.9572	3.4683	2.1673	5.3625		1.7581	2.4805	2.5030	4.3179	3.7828	4.1428	3.7778	4.3119	2.5041	2.4829	5.8876	5.5367
H9	1.0960	2.1544	2.7877	3.3572	2.7788	2.1536	4.5115	1.7581		3.0556	2.4842	3.7887	2.6025	3.9946	2.5914	3.7773	2.4860	3.0556	5.1114	4.3879
H10	2.1533	1.0959	2.1533	2.7930	3.3369	2.7801	4.1082	2.4805	3.0556		1.7563	2.4930	3.0583	2.5750	3.9988	4.1642	3.7775	2.5939	4.7546	4.6033
H11	2.1682	1.0933	2.1644	3.4727	3.9304	3.4681	4.5920	2.5030	2.4842	1.7563		2.5121	2.4862	3.7538	4.1450	4.9716	4.3097	3.7762	5.4370	4.7414
H12	3.4787	2.1783	1.0925	2.1469	3.4499	3.9383	2.6223	4.3179	3.7887	2.4930	2.5121		1.7602	2.4602	3.7478	4.2820	4.9766	4.1589	3.5709	2.9469
H13	2.7851	2.1568	1.0980	2.1426	2.7616	3.3370	2.6734	3.7828	2.6025	3.0583	2.4862	1.7602		3.0393	2.5618	3.7540	4.1604	4.0030	3.5914	2.4485
H14	3.3240	2.7589	2.1363	1.0979	2.1440	2.7644	2.0689	4.1428	3.9946	2.5750	3.7538	2.4602	3.0393		3.0440	2.4790	3.7602	2.5758	2.3779	2.9118
H15	2.7780	3.3264	2.7599	2.1460	1.0976	2.1601	2.7556	3.7778	2.5914	3.9988	4.1450	3.7478	2.5618	3.0440		1.7611	2.4958	3.0613	3.0031	2.5235
H16	3.4717	3.9356	3.4557	2.1615	1.0952	2.1727	2.7691	4.3119	3.7773	4.1642	4.9716	4.2820	3.7540	2.4790	1.7611		2.5030	2.4916	2.5133	3.0573
H17	2.1696	3.4693	3.9402	3.4810	2.1678	1.0934	4.6768	2.5041	2.4860	3.7775	4.3097	4.9766	4.1604	3.7602	2.4958	2.5030		1.7568	4.8017	4.8140
H18	2.1536	2.7782	3.3374	2.7941	2.1546	1.0960	4.1602	2.4829	3.0556	2.5939	3.7762	4.1589	4.0030	2.5758	3.0613	2.4916	1.7568		4.3179	4.6434
H19	4.8762	4.5492	3.3198	2.0368	2.6886	4.1107	1.0161	5.8876	5.1114	4.7546	5.4370	3.5709	3.5914	2.3779	3.0031	2.5133	4.8017	4.3179		1.6137
H20	4.4491	4.0652	2.6453	2.0276	2.7135	4.1137	1.0167	5.5367	4.3879	4.6033	4.7414	2.9469	2.4485	2.9118	2.5235	3.0573	4.8140	4.6434	1.6137

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.085	C1	C2	H10	109.150
C1	C2	H11	110.470	C1	C6	C5	110.661
C1	C6	H17	110.596	C1	C6	H18	109.184
C2	C1	C6	110.680	C2	C1	H8	110.394
C2	C1	H9	109.236	C2	C3	C4	111.595
C2	C3	H12	111.324	C2	C3	H13	109.299
C3	C2	H10	109.156	C3	C2	H11	110.172
C3	C4	C5	110.092	C3	C4	N7	108.929
C3	C4	H14	107.966	C4	C3	H12	109.093
C4	C3	H13	108.441	C4	C5	C6	111.642
C4	C5	H15	108.322	C4	C5	H16	109.674
C4	N7	H19	109.061	C4	N7	H20	108.264
C5	C4	N7	114.631	C5	C4	H14	108.154
C5	C6	H17	110.387	C5	C6	H18	109.196
C6	C1	H8	110.412	C6	C1	H9	109.186
C6	C5	H15	109.530	C6	C5	H16	110.668
N7	C4	H14	106.826	H8	C1	H9	106.841
H10	C2	H11	106.693	H12	C3	H13	106.938
H15	C5	H16	106.860	H17	C6	H18	106.720
H19	N7	H20	105.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)