CCCBDB calculation results Page

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

Energy calculated at G2

	hartrees
Energy at 0K	-290.619574
Energy at 298.15K	-290.611377
HF Energy	-289.230035
Nuclear repulsion energy	330.837087

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 HF/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G*

A	B	C
0.14298	0.07394	0.05377

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.871	0.012	0.292
C2	1.176	-1.248	-0.220
C3	-0.303	-1.260	0.162
C4	-1.025	-0.011	-0.330
C5	-0.318	1.247	0.180
C6	1.160	1.267	-0.207
N7	-2.443	-0.104	0.030
H8	2.923	0.020	-0.018
H9	1.866	0.007	1.390
H10	1.265	-1.290	-1.313
H11	1.673	-2.144	0.169
H12	-0.811	-2.145	-0.235
H13	-0.395	-1.305	1.258
H14	-0.981	-0.006	-1.429
H15	-0.411	1.273	1.276
H16	-0.830	2.140	-0.202
H17	1.645	2.167	0.188
H18	1.246	1.320	-1.301
H19	-2.932	0.727	-0.304
H20	-2.521	-0.079	1.048

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		1.5271	2.5222	2.9623	2.5161	1.5269	4.3236	1.0964	1.0984	2.1536	2.1685	3.4816	2.7936	3.3316	2.7866	3.4744	2.1700	2.1538	4.8924	4.4574
C2	1.5271		1.5274	2.5268	2.9350	2.5154	3.8032	2.1681	2.1546	1.0983	1.0962	2.1795	2.1572	2.7673	3.3328	3.9371	3.4716	2.7871	4.5585	4.0789
C3	2.5222	1.5274		1.5241	2.5066	2.9435	2.4354	3.4753	2.7960	2.1538	2.1652	1.0949	1.1004	2.1365	2.7688	3.4593	3.9425	3.3460	3.3279	2.6639
C4	2.9623	2.5268	1.5241		1.5303	2.5345	1.4661	3.9602	3.3642	2.8012	3.4755	2.1465	2.1435	1.0998	2.1461	2.1631	3.4849	2.8054	2.0450	2.0354
C5	2.5161	2.9350	2.5066	1.5303		1.5281	2.5224	3.4709	2.7880	3.3423	3.9324	3.4521	2.7715	2.1446	1.1001	1.0981	2.1684	2.1550	2.7084	2.7136
C6	1.5269	2.5154	2.9435	2.5345	1.5281		3.8626	2.1677	2.1539	2.7882	3.4704	3.9405	3.3442	2.7752	2.1600	2.1733	1.0963	1.0984	4.1285	4.1154
N7	4.3236	3.8032	2.4354	1.4661	2.5224	3.8626		5.3674	4.5197	4.1186	4.5959	2.6264	2.6726	2.0680	2.7528	2.7728	4.6795	4.1723	1.0208	1.0213
H8	1.0964	2.1681	3.4753	3.9602	3.4709	2.1677	5.3674		1.7608	2.4780	2.5061	4.3212	3.7938	4.1515	3.7889	4.3145	2.5073	2.4794	5.9041	5.5478
H9	1.0984	2.1546	2.7960	3.3642	2.7880	2.1539	4.5197	1.7608		3.0580	2.4810	3.7996	2.6175	4.0072	2.6076	3.7890	2.4824	3.0579	5.1389	4.4008
H10	2.1536	1.0983	2.1538	2.8012	3.3423	2.7882	4.1186	2.4780	3.0580		1.7588	2.4906	3.0609	2.5901	4.0100	4.1699	3.7884	2.6098	4.7648	4.6236
H11	2.1685	1.0962	2.1652	3.4755	3.9324	3.4704	4.5959	2.5061	2.4810	1.7588		2.5166	2.4834	3.7645	4.1527	4.9756	4.3118	3.7872	5.4474	4.7567
H12	3.4816	2.1795	1.0949	2.1465	3.4521	3.9405	2.6264	4.3212	3.7996	2.4906	2.5166		1.7628	2.4551	3.7583	4.2845	4.9806	4.1676	3.5709	2.9731
H13	2.7936	2.1572	1.1004	2.1435	2.7715	3.3442	2.6726	3.7938	2.6175	3.0609	2.4834	1.7628		3.0418	2.5785	3.7668	4.1674	4.0165	3.6063	2.4629
H14	3.3316	2.7673	2.1365	1.0998	2.1446	2.7752	2.0680	4.1515	4.0072	2.5901	3.7645	2.4551	3.0418		3.0462	2.4764	3.7736	2.5954	2.3683	2.9178
H15	2.7866	3.3328	2.7688	2.1461	1.1001	2.1600	2.7528	3.7889	2.6076	4.0100	4.1527	3.7583	2.5785	3.0462		1.7640	2.4917	3.0635	3.0248	2.5163
H16	3.4744	3.9371	3.4593	2.1631	1.0981	2.1733	2.7728	4.3145	3.7890	4.1699	4.9756	4.2845	3.7668	2.4764	1.7640		2.5065	2.4881	2.5338	3.0565
H17	2.1700	3.4716	3.9425	3.4849	2.1684	1.0963	4.6795	2.5073	2.4824	3.7884	4.3118	4.9806	4.1674	3.7736	2.4917	2.5065		1.7594	4.8234	4.8104
H18	2.1538	2.7871	3.3460	2.8054	2.1550	1.0984	4.1723	2.4794	3.0579	2.6098	3.7872	4.1676	4.0165	2.5954	3.0635	2.4881	1.7594		4.3358	4.6544
H19	4.8924	4.5585	3.3279	2.0450	2.7084	4.1285	1.0208	5.9041	5.1389	4.7648	5.4474	3.5709	3.6063	2.3683	3.0248	2.5338	4.8234	4.3358		1.6271
H20	4.4574	4.0789	2.6639	2.0354	2.7136	4.1154	1.0213	5.5478	4.4008	4.6236	4.7567	2.9731	2.4629	2.9178	2.5163	3.0565	4.8104	4.6544	1.6271

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.679	C1	C2	H10	109.193
C1	C2	H11	110.207	C1	C6	C5	111.287
C1	C6	H17	110.314	C1	C6	H18	109.242
C2	C1	C6	111.186	C2	C1	H8	110.195
C2	C1	H9	109.299	C2	C3	C4	112.079
C2	C3	H12	110.811	C2	C3	H13	109.271
C3	C2	H10	109.230	C3	C2	H11	109.911
C3	C4	C5	110.550	C3	C4	N7	109.400
C3	C4	H14	107.808	C4	C3	H12	109.026
C4	C3	H13	108.794	C4	C5	C6	112.132
C4	C5	H15	108.712	C4	C5	H16	109.660
C4	N7	H19	110.667	C4	N7	H20	110.379
C5	C4	N7	114.312	C5	C4	H14	108.025
C5	C6	H17	110.082	C5	C6	H18	109.287
C6	C1	H8	110.186	C6	C1	H9	109.243
C6	C5	H15	109.394	C6	C5	H16	110.196
N7	C4	H14	106.467	H8	C1	H9	106.615
H10	C2	H11	106.476	H12	C3	H13	106.694
H15	C5	H16	106.580	H17	C6	H18	106.503
H19	N7	H20	106.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)