CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-290.247355
Energy at 298.15K	-290.263922
HF Energy	-289.228164
Nuclear repulsion energy	329.801352

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3370	0.79
2	A	3470	3284	1.61
3	A	3126	2959	36.43
4	A	3114	2948	62.10
5	A	3108	2942	32.73
6	A	3107	2940	45.35
7	A	3094	2928	52.07
8	A	3060	2897	56.16
9	A	3057	2894	13.04
10	A	3056	2893	16.41
11	A	3053	2890	22.93
12	A	3041	2878	7.09
13	A	3040	2878	16.69
14	A	1725	1633	31.15
15	A	1564	1481	1.55
16	A	1551	1468	12.89
17	A	1546	1464	4.25
18	A	1544	1461	0.88
19	A	1538	1456	0.19
20	A	1476	1397	4.26
21	A	1436	1359	4.88
22	A	1433	1357	0.93
23	A	1428	1352	1.89
24	A	1413	1337	0.38
25	A	1404	1329	2.57
26	A	1374	1301	1.03
27	A	1339	1268	1.58
28	A	1322	1252	3.01
29	A	1320	1249	0.84
30	A	1265	1198	5.29
31	A	1242	1176	2.89
32	A	1175	1112	4.85
33	A	1167	1105	8.87
34	A	1128	1067	1.19
35	A	1104	1045	0.23
36	A	1085	1027	6.56
37	A	1072	1015	0.64
38	A	1017	962	2.94
39	A	981	929	100.02
40	A	951	900	48.28
41	A	921	872	13.08
42	A	908	860	18.19
43	A	879	832	2.68
44	A	816	772	0.13
45	A	812	769	2.63
46	A	566	536	1.22
47	A	472	447	1.43
48	A	460	435	1.98
49	A	415	393	0.12
50	A	352	334	16.36
51	A	342	323	1.47
52	A	279	264	40.78
53	A	233	221	4.59
54	A	164	156	0.42

Unscaled Zero Point Vibrational Energy (zpe) 42053.9 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 39804.0 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 CCD/6-31G*

A	B	C
0.14187	0.07347	0.05336

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

Geometric Data calculated at CCD/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	-1.252	-0.217
C3	-0.303	-1.267	0.161
C4	-1.030	-0.013	-0.331
C5	-0.322	1.252	0.178
C6	1.162	1.274	-0.206
N7	-2.450	-0.106	0.033
H8	2.931	0.024	-0.026
H9	1.881	0.009	1.392
H10	1.276	-1.301	-1.313
H11	1.680	-2.148	0.178
H12	-0.808	-2.153	-0.244
H13	-0.400	-1.319	1.258
H14	-0.989	-0.009	-1.432
H15	-0.419	1.286	1.275
H16	-0.835	2.144	-0.212
H17	1.645	2.175	0.197
H18	1.252	1.333	-1.301
H19	-2.940	0.724	-0.306
H20	-2.528	-0.072	1.052

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		1.5324	2.5333	2.9740	2.5277	1.5322	4.3378	1.0986	1.1010	2.1602	2.1740	3.4926	2.8114	3.3452	2.8044	3.4860	2.1753	2.1605	4.9067	4.4729
C2	1.5324		1.5325	2.5375	2.9478	2.5266	3.8166	2.1738	2.1613	1.1009	1.0985	2.1839	2.1638	2.7808	3.3515	3.9502	3.4832	2.8045	4.5717	4.0949
C3	2.5333	1.5325		1.5298	2.5183	2.9554	2.4437	3.4870	2.8133	2.1603	2.1705	1.0970	1.1028	2.1419	2.7874	3.4719	3.9547	3.3636	3.3363	2.6779
C4	2.9740	2.5375	1.5298		1.5355	2.5444	1.4691	3.9721	3.3820	2.8177	3.4870	2.1530	2.1512	1.1020	2.1538	2.1693	3.4954	2.8210	2.0475	2.0400
C5	2.5277	2.9478	2.5183	1.5355		1.5330	2.5276	3.4829	2.8057	3.3606	3.9455	3.4646	2.7899	2.1502	1.1025	1.1002	2.1733	2.1614	2.7133	2.7171
C6	1.5322	2.5266	2.9554	2.5444	1.5330		3.8735	2.1733	2.1605	2.8055	3.4821	3.9526	3.3624	2.7883	2.1660	2.1779	1.0985	1.1010	4.1393	4.1242
N7	4.3378	3.8166	2.4437	1.4691	2.5276	3.8735		5.3824	4.5402	4.1380	4.6097	2.6389	2.6789	2.0715	2.7574	2.7803	4.6898	4.1896	1.0216	1.0223
H8	1.0986	2.1738	3.4870	3.9721	3.4829	2.1733	5.3824		1.7640	2.4805	2.5145	4.3316	3.8136	4.1642	3.8083	4.3252	2.5155	2.4818	5.9185	5.5650
H9	1.1010	2.1613	2.8133	3.3820	2.8057	2.1605	4.5402	1.7640		3.0662	2.4834	3.8183	2.6428	4.0260	2.6327	3.8082	2.4846	3.0661	5.1605	4.4229
H10	2.1602	1.1009	2.1603	2.8177	3.3606	2.8055	4.1380	2.4805	3.0662		1.7621	2.4921	3.0690	2.6100	4.0329	4.1879	3.8076	2.6344	4.7838	4.6449
H11	2.1740	1.0985	2.1705	3.4870	3.9455	3.4821	4.6097	2.5145	2.4834	1.7621		2.5235	2.4855	3.7803	4.1712	4.9899	4.3228	3.8065	5.4613	4.7731
H12	3.4926	2.1839	1.0970	2.1530	3.4646	3.9526	2.6389	4.3316	3.8183	2.4921	2.5235		1.7653	2.4578	3.7791	4.2972	4.9938	4.1847	3.5812	2.9946
H13	2.8114	2.1638	1.1028	2.1512	2.7899	3.3624	2.6789	3.8136	2.6428	3.0690	2.4855	1.7653		3.0496	2.6052	3.7876	4.1853	4.0389	3.6159	2.4757
H14	3.3452	2.7808	2.1419	1.1020	2.1502	2.7883	2.0715	4.1642	4.0260	2.6100	3.7803	2.4578	3.0496		3.0545	2.4797	3.7891	2.6149	2.3686	2.9230
H15	2.8044	3.3515	2.7874	2.1538	1.1025	2.1660	2.7574	3.8083	2.6327	4.0329	4.1712	3.7791	2.6052	3.0545		1.7667	2.4928	3.0712	3.0283	2.5185
H16	3.4860	3.9502	3.4719	2.1693	1.1002	2.1779	2.7803	4.3252	3.8082	4.1879	4.9899	4.2972	3.7876	2.4797	1.7667		2.5133	2.4897	2.5409	3.0622
H17	2.1753	3.4832	3.9547	3.4954	2.1733	1.0985	4.6898	2.5155	2.4846	3.8076	4.3228	4.9938	4.1853	3.7891	2.4928	2.5133		1.7626	4.8349	4.8162
H18	2.1605	2.8045	3.3636	2.8210	2.1614	1.1010	4.1896	2.4818	3.0661	2.6344	3.8065	4.1847	4.0389	2.6149	3.0712	2.4897	1.7626		4.3506	4.6691
H19	4.9067	4.5717	3.3363	2.0475	2.7133	4.1393	1.0216	5.9185	5.1605	4.7838	5.4613	3.5812	3.6159	2.3686	3.0283	2.5409	4.8349	4.3506		1.6273
H20	4.4729	4.0949	2.6779	2.0400	2.7171	4.1242	1.0223	5.5650	4.4229	4.6449	4.7731	2.9946	2.4757	2.9230	2.5185	3.0622	4.8162	4.6691	1.6273

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.495	C1	C2	H10	109.138
C1	C2	H11	110.357	C1	C6	C5	111.103
C1	C6	H17	110.478	C1	C6	H18	109.174
C2	C1	C6	111.060	C2	C1	H8	110.331
C2	C1	H9	109.216	C2	C3	C4	111.919
C2	C3	H12	111.231	C2	C3	H13	109.305
C3	C2	H10	109.144	C3	C2	H11	110.083
C3	C4	C5	110.484	C3	C4	N7	109.132
C3	C4	H14	107.846	C4	C3	H12	108.979
C4	C3	H13	108.507	C4	C5	C6	112.029
C4	C5	H15	108.343	C4	C5	H16	109.674
C4	N7	H19	109.265	C4	N7	H20	108.599
C5	C4	N7	114.524	C5	C4	H14	108.099
C5	C6	H17	110.262	C5	C6	H18	109.184
C6	C1	H8	110.312	C6	C1	H9	109.173
C6	C5	H15	109.456	C6	C5	H16	110.523
N7	C4	H14	106.477	H8	C1	H9	106.634
H10	C2	H11	106.483	H12	C3	H13	106.730
H15	C5	H16	106.645	H17	C6	H18	106.518
H19	N7	H20	105.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)