CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-290.699798
Energy at 298.15K
HF Energy	-289.333249
Nuclear repulsion energy	333.090913

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=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.860	0.011	0.292
C2	1.168	-1.241	-0.221
C3	-0.302	-1.250	0.163
C4	-1.018	-0.009	-0.332
C5	-0.315	1.238	0.184
C6	1.154	1.259	-0.208
N7	-2.428	-0.100	0.024
H8	2.904	0.018	-0.009
H9	1.843	0.006	1.382
H10	1.251	-1.273	-1.307
H11	1.661	-2.132	0.159
H12	-0.807	-2.131	-0.223
H13	-0.389	-1.281	1.252
H14	-0.964	-0.003	-1.421
H15	-0.401	1.248	1.272
H16	-0.826	2.126	-0.185
H17	1.637	2.153	0.177
H18	1.232	1.301	-1.295
H19	-2.911	0.737	-0.274
H20	-2.509	-0.121	1.033

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		1.5194	2.5059	2.9447	2.4993	1.5192	4.2976	1.0870	1.0905	2.1391	2.1556	3.4586	2.7654	3.3030	2.7574	3.4516	2.1570	2.1394	4.8592	4.4330
C2	1.5194		1.5191	2.5114	2.9166	2.5003	3.7803	2.1551	2.1402	1.0903	1.0868	2.1657	2.1433	2.7419	3.2993	3.9128	3.4494	2.7603	4.5336	4.0426
C3	2.5059	1.5191		1.5158	2.4880	2.9245	2.4210	3.4521	2.7686	2.1392	2.1521	1.0862	1.0926	2.1223	2.7350	3.4338	3.9168	3.3145	3.3088	2.6269
C4	2.9447	2.5114	1.5158		1.5216	2.5177	1.4571	3.9354	3.3353	2.7747	3.4532	2.1349	2.1264	1.0912	2.1294	2.1484	3.4617	2.7759	2.0358	2.0243
C5	2.4993	2.9166	2.4880	1.5216		1.5198	2.5065	3.4478	2.7589	3.3137	3.9063	3.4286	2.7372	2.1304	1.0920	1.0887	2.1557	2.1408	2.6839	2.7171
C6	1.5192	2.5003	2.9245	2.5177	1.5198		3.8379	2.1553	2.1393	2.7622	3.4483	3.9159	3.3113	2.7475	2.1467	2.1608	1.0869	1.0905	4.0987	4.1060
N7	4.2976	3.7803	2.4210	1.4571	2.5065	3.8379		5.3336	4.4833	4.0848	4.5680	2.6099	2.6570	2.0597	2.7361	2.7507	4.6504	4.1350	1.0118	1.0126
H8	1.0870	2.1551	3.4521	3.9354	3.4478	2.1553	5.3336		1.7500	2.4663	2.4887	4.2934	3.7581	4.1178	3.7523	4.2879	2.4899	2.4688	5.8657	5.5142
H9	1.0905	2.1402	2.7686	3.3353	2.7589	2.1393	4.4833	1.7500		3.0363	2.4694	3.7636	2.5800	3.9675	2.5674	3.7516	2.4709	3.0362	5.0877	4.3679
H10	2.1391	1.0903	2.1392	2.7747	3.3137	2.7622	4.0848	2.4663	3.0363		1.7481	2.4794	3.0399	2.5560	3.9674	4.1383	3.7538	2.5739	4.7365	4.5763
H11	2.1556	1.0868	2.1521	3.4532	3.9063	3.4483	4.5680	2.4887	2.4694	1.7481		2.4975	2.4741	3.7310	4.1127	4.9426	4.2849	3.7525	5.4153	4.7111
H12	3.4586	2.1657	1.0862	2.1349	3.4286	3.9159	2.6099	4.2934	3.7636	2.4794	2.4975		1.7527	2.4469	3.7172	4.2567	4.9481	4.1329	3.5574	2.9176
H13	2.7654	2.1433	1.0926	2.1264	2.7372	3.3113	2.6570	3.7581	2.5800	3.0399	2.4741	1.7527		3.0185	2.5293	3.7232	4.1296	3.9725	3.5727	2.4262
H14	3.3030	2.7419	2.1223	1.0912	2.1304	2.7475	2.0597	4.1178	3.9675	2.5560	3.7310	2.4469	3.0185		3.0232	2.4658	3.7377	2.5569	2.3783	2.9028
H15	2.7574	3.2993	2.7350	2.1294	1.0920	2.1467	2.7361	3.7523	2.5674	3.9674	4.1127	3.7172	2.5293	3.0232		1.7534	2.4842	3.0431	2.9927	2.5251
H16	3.4516	3.9128	3.4338	2.1484	1.0887	2.1608	2.7507	4.2879	3.7516	4.1383	4.9426	4.2567	3.7232	2.4658	1.7534		2.4895	2.4793	2.5071	3.0603
H17	2.1570	3.4494	3.9168	3.4617	2.1557	1.0869	4.6504	2.4899	2.4709	3.7538	4.2849	4.9481	4.1296	3.7377	2.4842	2.4895		1.7488	4.7851	4.8056
H18	2.1394	2.7603	3.3145	2.7759	2.1408	1.0905	4.1350	2.4688	3.0362	2.5739	3.7525	4.1329	3.9725	2.5569	3.0431	2.4793	1.7488		4.3042	4.6299
H19	4.8592	4.5336	3.3088	2.0358	2.6839	4.0987	1.0118	5.8657	5.0877	4.7365	5.4153	3.5574	3.5727	2.3783	2.9927	2.5071	4.7851	4.3042		1.6151
H20	4.4330	4.0426	2.6269	2.0243	2.7171	4.1060	1.0126	5.5142	4.3679	4.5763	4.7111	2.9176	2.4262	2.9028	2.5251	3.0603	4.8056	4.6299	1.6151

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.119	C1	C2	H10	108.997
C1	C2	H11	110.508	C1	C6	C5	110.655
C1	C6	H17	110.626	C1	C6	H18	109.028
C2	C1	C6	110.742	C2	C1	H8	110.458
C2	C1	H9	109.072	C2	C3	C4	111.691
C2	C3	H12	111.380	C2	C3	H13	109.214
C3	C2	H10	109.024	C3	C2	H11	110.250
C3	C4	C5	109.999	C3	C4	N7	109.032
C3	C4	H14	107.889	C4	C3	H12	109.157
C4	C3	H13	108.124	C4	C5	C6	111.751
C4	C5	H15	107.994	C4	C5	H16	109.667
C4	N7	H19	109.779	C4	N7	H20	108.768
C5	C4	N7	114.576	C5	C4	H14	108.122
C5	C6	H17	110.479	C5	C6	H18	109.093
C6	C1	H8	110.487	C6	C1	H9	109.015
C6	C5	H15	109.462	C6	C5	H16	110.776
N7	C4	H14	106.982	H8	C1	H9	106.970
H10	C2	H11	106.826	H12	C3	H13	107.116
H15	C5	H16	107.038	H17	C6	H18	106.862
H19	N7	H20	105.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)