CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-290.253996
Energy at 298.15K	-290.270551
HF Energy	-289.228002
Nuclear repulsion energy	329.713634

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3346	1.24
2	A	3455	3262	2.22
3	A	3116	2942	37.52
4	A	3103	2930	67.63
5	A	3096	2924	35.60
6	A	3095	2923	49.98
7	A	3082	2910	55.89
8	A	3050	2880	58.38
9	A	3047	2877	12.47
10	A	3046	2877	14.58
11	A	3043	2874	24.35
12	A	3031	2862	9.66
13	A	3030	2861	13.45
14	A	1722	1626	30.01
15	A	1562	1475	1.46
16	A	1548	1462	12.41
17	A	1544	1458	3.87
18	A	1541	1455	0.80
19	A	1535	1450	0.15
20	A	1472	1390	4.14
21	A	1433	1353	4.86
22	A	1430	1350	0.97
23	A	1425	1345	1.97
24	A	1410	1332	0.45
25	A	1402	1324	2.89
26	A	1371	1295	1.08
27	A	1337	1262	1.61
28	A	1320	1246	3.08
29	A	1317	1243	0.81
30	A	1263	1192	5.35
31	A	1239	1170	2.97
32	A	1171	1106	4.55
33	A	1163	1098	9.01
34	A	1125	1063	1.18
35	A	1102	1040	0.20
36	A	1082	1022	6.55
37	A	1069	1010	0.69
38	A	1015	958	3.40
39	A	979	925	101.91
40	A	949	896	45.69
41	A	919	868	12.98
42	A	906	856	17.32
43	A	877	828	2.72
44	A	814	769	0.13
45	A	810	765	2.60
46	A	565	533	1.16
47	A	472	446	1.49
48	A	459	433	2.00
49	A	414	391	0.12
50	A	352	332	16.52
51	A	341	322	1.55
52	A	280	264	40.16
53	A	233	220	4.46
54	A	164	155	0.43

Unscaled Zero Point Vibrational Energy (zpe) 41933.3 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 39597.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

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

A	B	C
0.14181	0.07343	0.05334

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	0.014	0.291
C2	1.182	-1.253	-0.218
C3	-0.303	-1.267	0.161
C4	-1.030	-0.013	-0.331
C5	-0.322	1.252	0.177
C6	1.162	1.274	-0.206
N7	-2.451	-0.106	0.033
H8	2.932	0.024	-0.024
H9	1.880	0.009	1.393
H10	1.276	-1.301	-1.314
H11	1.680	-2.149	0.178
H12	-0.808	-2.153	-0.243
H13	-0.399	-1.319	1.258
H14	-0.989	-0.009	-1.433
H15	-0.419	1.285	1.276
H16	-0.835	2.145	-0.211
H17	1.646	2.175	0.196
H18	1.252	1.333	-1.302
H19	-2.940	0.725	-0.306
H20	-2.528	-0.071	1.053

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		1.5328	2.5337	2.9745	2.5280	1.5325	4.3389	1.0991	1.1015	2.1608	2.1747	3.4935	2.8110	3.3465	2.8042	3.4869	2.1761	2.1611	4.9076	4.4726
C2	1.5328		1.5328	2.5378	2.9482	2.5269	3.8176	2.1745	2.1619	1.1014	1.0989	2.1847	2.1643	2.7817	3.3516	3.9511	3.4841	2.8044	4.5727	4.0954
C3	2.5337	1.5328		1.5300	2.5186	2.9560	2.4442	3.4878	2.8131	2.1610	2.1712	1.0975	1.1033	2.1429	2.7873	3.4727	3.9558	3.3639	3.3371	2.6783
C4	2.9745	2.5378	1.5300		1.5358	2.5449	1.4701	3.9732	3.3820	2.8176	3.4878	2.1537	2.1516	1.1024	2.1543	2.1700	3.4964	2.8213	2.0482	2.0404
C5	2.5280	2.9482	2.5186	1.5358		1.5334	2.5287	3.4838	2.8055	3.3606	3.9465	3.4654	2.7897	2.1509	1.1031	1.1007	2.1741	2.1621	2.7136	2.7165
C6	1.5325	2.5269	2.9560	2.5449	1.5334		3.8750	2.1740	2.1611	2.8054	3.4829	3.9538	3.3624	2.7892	2.1667	2.1788	1.0990	1.1015	4.1401	4.1242
N7	4.3389	3.8176	2.4442	1.4701	2.5287	3.8750		5.3842	4.5404	4.1388	4.6109	2.6393	2.6794	2.0726	2.7583	2.7816	4.6918	4.1910	1.0224	1.0231
H8	1.0991	2.1745	3.4878	3.9732	3.4838	2.1740	5.3842		1.7649	2.4817	2.5151	4.3331	3.8136	4.1662	3.8085	4.3267	2.5162	2.4830	5.9200	5.5653
H9	1.1015	2.1619	2.8131	3.3820	2.8055	2.1611	4.5404	1.7649		3.0673	2.4847	3.8185	2.6413	4.0270	2.6315	3.8085	2.4858	3.0672	5.1604	4.4213
H10	2.1608	1.1014	2.1610	2.8176	3.3606	2.8054	4.1388	2.4817	3.0673		1.7630	2.4936	3.0700	2.6102	4.0329	4.1884	3.8079	2.6333	4.7847	4.6456
H11	2.1747	1.0989	2.1712	3.4878	3.9465	3.4829	4.6109	2.5151	2.4847	1.7630		2.5242	2.4866	3.7816	4.1718	4.9914	4.3243	3.8068	5.4628	4.7741
H12	3.4935	2.1847	1.0975	2.1537	3.4654	3.9538	2.6393	4.3331	3.8185	2.4936	2.5242		1.7662	2.4593	3.7794	4.2986	4.9955	4.1856	3.5825	2.9956
H13	2.8110	2.1643	1.1033	2.1516	2.7897	3.3624	2.6794	3.8136	2.6413	3.0700	2.4866	1.7662		3.0508	2.6040	3.7877	4.1857	4.0390	3.6165	2.4756
H14	3.3465	2.7817	2.1429	1.1024	2.1509	2.7892	2.0726	4.1662	4.0270	2.6102	3.7816	2.4593	3.0508		3.0555	2.4807	3.7903	2.6153	2.3695	2.9241
H15	2.8042	3.3516	2.7873	2.1543	1.1031	2.1667	2.7583	3.8085	2.6315	4.0329	4.1718	3.7794	2.6040	3.0555		1.7675	2.4940	3.0723	3.0287	2.5172
H16	3.4869	3.9511	3.4727	2.1700	1.1007	2.1788	2.7816	4.3267	3.8085	4.1884	4.9914	4.2986	3.7877	2.4807	1.7675		2.5141	2.4911	2.5410	3.0616
H17	2.1761	3.4841	3.9558	3.4964	2.1741	1.0990	4.6918	2.5162	2.4858	3.8079	4.3243	4.9955	4.1857	3.7903	2.4940	2.5141		1.7635	4.8358	4.8163
H18	2.1611	2.8044	3.3639	2.8213	2.1621	1.1015	4.1910	2.4830	3.0672	2.6333	3.8068	4.1856	4.0390	2.6153	3.0723	2.4911	1.7635		4.3516	4.6694
H19	4.9076	4.5727	3.3371	2.0482	2.7136	4.1401	1.0224	5.9200	5.1604	4.7847	5.4628	3.5825	3.6165	2.3695	3.0287	2.5410	4.8358	4.3516		1.6279
H20	4.4726	4.0954	2.6783	2.0404	2.7165	4.1242	1.0231	5.5653	4.4213	4.6456	4.7741	2.9956	2.4756	2.9241	2.5172	3.0616	4.8163	4.6694	1.6279

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.480	C1	C2	H10	109.131
C1	C2	H11	110.364	C1	C6	C5	111.082
C1	C6	H17	110.489	C1	C6	H18	109.170
C2	C1	C6	111.048	C2	C1	H8	110.338
C2	C1	H9	109.210	C2	C3	C4	111.909
C2	C3	H12	111.245	C2	C3	H13	109.288
C3	C2	H10	109.143	C3	C2	H11	110.089
C3	C4	C5	110.474	C3	C4	N7	109.102
C3	C4	H14	107.879	C4	C3	H12	108.994
C4	C3	H13	108.494	C4	C5	C6	112.026
C4	C5	H15	108.329	C4	C5	H16	109.681
C4	N7	H19	109.205	C4	N7	H20	108.521
C5	C4	N7	114.528	C5	C4	H14	108.109
C5	C6	H17	110.269	C5	C6	H18	109.181
C6	C1	H8	110.320	C6	C1	H9	109.166
C6	C5	H15	109.445	C6	C5	H16	110.534
N7	C4	H14	106.475	H8	C1	H9	106.644
H10	C2	H11	106.494	H12	C3	H13	106.742
H15	C5	H16	106.655	H17	C6	H18	106.530
H19	N7	H20	105.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CCSD/6-31G*

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: CCSD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)