CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-290.520213
Energy at 298.15K
HF Energy	-289.267248
Nuclear repulsion energy	330.335505

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

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.876	0.014	0.293
C2	1.180	-1.251	-0.220
C3	-0.304	-1.264	0.164
C4	-1.028	-0.012	-0.332
C5	-0.322	1.250	0.182
C6	1.160	1.272	-0.209
N7	-2.447	-0.105	0.028
H8	2.925	0.023	-0.019
H9	1.872	0.009	1.390
H10	1.269	-1.293	-1.313
H11	1.677	-2.145	0.170
H12	-0.807	-2.150	-0.234
H13	-0.395	-1.310	1.258
H14	-0.980	-0.007	-1.430
H15	-0.413	1.277	1.277
H16	-0.834	2.141	-0.200
H17	1.644	2.171	0.186
H18	1.245	1.324	-1.302
H19	-2.925	0.734	-0.286
H20	-2.523	-0.091	1.041

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		1.5327	2.5304	2.9711	2.5247	1.5325	4.3326	1.0943	1.0972	2.1577	2.1714	3.4866	2.8008	3.3357	2.7938	3.4802	2.1727	2.1581	4.8898	4.4641
C2	1.5327		1.5325	2.5344	2.9454	2.5239	3.8113	2.1707	2.1590	1.0971	1.0943	2.1800	2.1610	2.7707	3.3425	3.9448	3.4778	2.7937	4.5604	4.0805
C3	2.5304	1.5325		1.5294	2.5146	2.9524	2.4401	3.4811	2.8033	2.1578	2.1675	1.0932	1.0991	2.1399	2.7767	3.4653	3.9491	3.3531	3.3269	2.6593
C4	2.9711	2.5344	1.5294		1.5351	2.5405	1.4664	3.9659	3.3729	2.8072	3.4810	2.1516	2.1485	1.0984	2.1519	2.1658	3.4890	2.8087	2.0392	2.0321
C5	2.5247	2.9454	2.5146	1.5351		1.5333	2.5244	3.4773	2.7949	3.3522	3.9398	3.4595	2.7782	2.1474	1.0987	1.0959	2.1707	2.1591	2.6948	2.7171
C6	1.5325	2.5239	2.9524	2.5405	1.5333		3.8679	2.1707	2.1582	2.7953	3.4767	3.9472	3.3527	2.7762	2.1638	2.1749	1.0943	1.0972	4.1216	4.1220
N7	4.3326	3.8113	2.4401	1.4664	2.5244	3.8679		5.3735	4.5294	4.1251	4.6026	2.6346	2.6785	2.0701	2.7577	2.7742	4.6833	4.1751	1.0156	1.0164
H8	1.0943	2.1707	3.4811	3.9659	3.4773	2.1707	5.3735		1.7594	2.4800	2.5090	4.3237	3.7993	4.1524	3.7942	4.3182	2.5099	2.4822	5.8996	5.5520
H9	1.0972	2.1590	2.8033	3.3729	2.7949	2.1582	4.5294	1.7594		3.0604	2.4836	3.8041	2.6262	4.0105	2.6154	3.7935	2.4851	3.0604	5.1329	4.4100
H10	2.1577	1.0971	2.1578	2.8072	3.3522	2.7953	4.1251	2.4800	3.0604		1.7577	2.4913	3.0629	2.5938	4.0180	4.1778	3.7936	2.6172	4.7705	4.6228
H11	2.1714	1.0943	2.1675	3.4810	3.9398	3.4767	4.6026	2.5090	2.4836	1.7577		2.5158	2.4849	3.7668	4.1598	4.9806	4.3164	3.7925	5.4475	4.7559
H12	3.4866	2.1800	1.0932	2.1516	3.4595	3.9472	2.6346	4.3237	3.8041	2.4913	2.5158		1.7608	2.4605	3.7659	4.2910	4.9851	4.1729	3.5790	2.9684
H13	2.8008	2.1610	1.0991	2.1485	2.7782	3.3527	2.6785	3.7993	2.6262	3.0629	2.4849	1.7608		3.0441	2.5875	3.7720	4.1744	4.0223	3.6007	2.4620
H14	3.3357	2.7707	2.1399	1.0984	2.1474	2.7762	2.0701	4.1524	4.0105	2.5938	3.7668	2.4605	3.0441		3.0489	2.4791	3.7733	2.5952	2.3750	2.9148
H15	2.7938	3.3425	2.7767	2.1519	1.0987	2.1638	2.7577	3.7942	2.6154	4.0180	4.1598	3.7659	2.5875	3.0489		1.7617	2.4935	3.0655	3.0083	2.5263
H16	3.4802	3.9448	3.4653	2.1658	1.0959	2.1749	2.7742	4.3182	3.7935	4.1778	4.9806	4.2910	3.7720	2.4791	1.7617		2.5072	2.4900	2.5222	3.0624
H17	2.1727	3.4778	3.9491	3.4890	2.1707	1.0943	4.6833	2.5099	2.4851	3.7936	4.3164	4.9851	4.1744	3.7733	2.4935	2.5072		1.7581	4.8127	4.8179
H18	2.1581	2.7937	3.3531	2.8087	2.1591	1.0972	4.1751	2.4822	3.0604	2.6172	3.7925	4.1729	4.0223	2.5952	3.0655	2.4900	1.7581		4.3320	4.6571
H19	4.8898	4.5604	3.3269	2.0392	2.6948	4.1216	1.0156	5.8996	5.1329	4.7705	5.4475	3.5790	3.6007	2.3750	3.0083	2.5222	4.8127	4.3320		1.6140
H20	4.4641	4.0805	2.6593	2.0321	2.7171	4.1220	1.0164	5.5520	4.4100	4.6228	4.7559	2.9684	2.4620	2.9148	2.5263	3.0624	4.8179	4.6571	1.6140

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.283	C1	C2	H10	109.143
C1	C2	H11	110.380	C1	C6	C5	110.879
C1	C6	H17	110.496	C1	C6	H18	109.185
C2	C1	C6	110.851	C2	C1	H8	110.325
C2	C1	H9	109.238	C2	C3	C4	111.727
C2	C3	H12	111.142	C2	C3	H13	109.296
C3	C2	H10	109.163	C3	C2	H11	110.092
C3	C4	C5	110.280	C3	C4	N7	109.062
C3	C4	H14	107.913	C4	C3	H12	109.115
C4	C3	H13	108.540	C4	C5	C6	111.777
C4	C5	H15	108.440	C4	C5	H16	109.676
C4	N7	H19	109.137	C4	N7	H20	108.500
C5	C4	N7	114.479	C5	C4	H14	108.106
C5	C6	H17	110.287	C5	C6	H18	109.205
C6	C1	H8	110.337	C6	C1	H9	109.190
C6	C5	H15	109.490	C6	C5	H16	110.519
N7	C4	H14	106.750	H8	C1	H9	106.801
H10	C2	H11	106.658	H12	C3	H13	106.868
H15	C5	H16	106.789	H17	C6	H18	106.684
H19	N7	H20	105.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

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

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)