CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-289.457065
Energy at 298.15K	-289.473214
HF Energy	-289.457065
Nuclear repulsion energy	325.173227

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3308	3287	9.59
2	A	3215	3194	14.14
3	A	3021	3002	45.42
4	A	3007	2987	84.86
5	A	2996	2976	27.24
6	A	2994	2974	52.35
7	A	2985	2966	56.44
8	A	2960	2941	47.91
9	A	2956	2936	4.50
10	A	2954	2934	12.55
11	A	2953	2934	12.17
12	A	2941	2922	15.00
13	A	2938	2919	16.64
14	A	1671	1660	13.97
15	A	1523	1514	1.99
16	A	1515	1506	13.19
17	A	1507	1498	0.99
18	A	1507	1497	2.94
19	A	1501	1491	0.82
20	A	1390	1381	2.64
21	A	1366	1357	0.77
22	A	1360	1351	1.28
23	A	1359	1350	1.27
24	A	1357	1348	1.00
25	A	1350	1342	2.05
26	A	1328	1319	0.55
27	A	1302	1293	1.52
28	A	1283	1275	2.29
29	A	1259	1251	1.11
30	A	1211	1203	1.21
31	A	1182	1175	1.13
32	A	1101	1094	1.54
33	A	1097	1089	0.96
34	A	1077	1070	4.64
35	A	1035	1028	0.32
36	A	1013	1006	2.96
37	A	996	989	2.31
38	A	961	955	6.05
39	A	921	915	2.35
40	A	870	864	5.71
41	A	863	857	8.59
42	A	811	806	0.62
43	A	782	777	4.64
44	A	764	759	53.09
45	A	735	730	144.96
46	A	534	531	2.28
47	A	445	442	1.41
48	A	437	434	1.96
49	A	396	393	0.25
50	A	328	326	15.68
51	A	320	318	4.72
52	A	266	264	36.95
53	A	223	222	6.64
54	A	153	152	0.22

Unscaled Zero Point Vibrational Energy (zpe) 40162.2 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 39901.2 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 BLYP/3-21G*

A	B	C
0.13824	0.07109	0.05179

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.909	0.004	0.297
C2	1.192	-1.275	-0.228
C3	-0.314	-1.279	0.171
C4	-1.041	-0.006	-0.341
C5	-0.316	1.273	0.188
C6	1.190	1.288	-0.212
N7	-2.494	-0.101	0.034
H8	2.965	0.007	-0.028
H9	1.899	-0.002	1.403
H10	1.273	-1.307	-1.331
H11	1.689	-2.179	0.168
H12	-0.831	-2.165	-0.230
H13	-0.397	-1.310	1.276
H14	-0.999	-0.001	-1.446
H15	-0.403	1.287	1.292
H16	-0.826	2.174	-0.201
H17	1.684	2.189	0.194
H18	1.271	1.334	-1.315
H19	-3.012	0.714	-0.349
H20	-2.581	-0.064	1.070

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		1.5580	2.5697	3.0183	2.5640	1.5573	4.4122	1.1045	1.1063	2.1849	2.1977	3.5350	2.8291	3.3906	2.8249	3.5266	2.1991	2.1847	5.0140	4.5568
C2	1.5580		1.5576	2.5707	2.9902	2.5637	3.8772	2.1973	2.1867	1.1063	1.1044	2.2105	2.1880	2.8119	3.3790	3.9961	3.5246	2.8272	4.6526	4.1698
C3	2.5697	1.5576		1.5530	2.5523	3.0003	2.4821	3.5274	2.8363	2.1853	2.1952	1.1022	1.1080	2.1722	2.8014	3.5108	4.0024	3.3979	3.3951	2.7250
C4	3.0183	2.5707	1.5530		1.5627	2.5830	1.5036	4.0181	3.4186	2.8334	3.5256	2.1721	2.1744	1.1058	2.1785	2.1952	3.5397	2.8439	2.0987	2.0894
C5	2.5640	2.9902	2.5523	1.5627		1.5590	2.5796	3.5235	2.8304	3.3898	3.9918	3.5020	2.8040	2.1818	1.1076	1.1060	2.1997	2.1866	2.8050	2.7740
C6	1.5573	2.5637	3.0003	2.5830	1.5590		3.9453	2.1965	2.1859	2.8274	3.5232	4.0021	3.3892	2.8247	2.1914	2.2022	1.1045	1.1064	4.2437	4.2068
N7	4.4122	3.8772	2.4821	1.5036	2.5796	3.9453		5.4602	4.6026	4.1845	4.6723	2.6637	2.7204	2.1059	2.8073	2.8307	4.7668	4.2486	1.0392	1.0400
H8	1.1045	2.1973	3.5274	4.0181	3.5235	2.1965	5.4602		1.7842	2.5073	2.5385	4.3787	3.8388	4.2101	3.8368	4.3698	2.5402	2.5073	6.0272	5.6540
H9	1.1063	2.1867	2.8363	3.4186	2.8304	2.1859	4.6026	1.7842		3.0934	2.5114	3.8477	2.6456	4.0642	2.6406	3.8389	2.5123	3.0932	5.2634	4.4931
H10	2.1849	1.1063	2.1853	2.8334	3.3898	2.8274	4.1845	2.5073	3.0934		1.7827	2.5255	3.0959	2.6235	4.0518	4.2189	3.8363	2.6406	4.8390	4.7080
H11	2.1977	1.1044	2.1952	3.5256	3.9918	3.5232	4.6723	2.5385	2.5114	1.7827		2.5517	2.5166	3.8171	4.2009	5.0403	4.3679	3.8351	5.5439	4.8496
H12	3.5350	2.2105	1.1022	2.1721	3.5020	4.0021	2.6637	4.3787	3.8477	2.5255	2.5517		1.7857	2.4878	3.7971	4.3394	5.0466	4.2235	3.6141	3.0278
H13	2.8291	2.1880	1.1080	2.1744	2.8040	3.3892	2.7204	3.8388	2.6456	3.0959	2.5166	1.7857		3.0795	2.5968	3.8085	4.2125	4.0598	3.6846	2.5230
H14	3.3906	2.8119	2.1722	1.1058	2.1818	2.8247	2.1059	4.2101	4.0642	2.6235	3.8171	2.4878	3.0795		3.0841	2.5119	3.8320	2.6365	2.4016	2.9725
H15	2.8249	3.3790	2.8014	2.1785	1.1076	2.1914	2.8073	3.8368	2.6406	4.0518	4.2009	3.7971	2.5968	3.0841		1.7883	2.5247	3.0985	3.1351	2.5726
H16	3.5266	3.9961	3.5108	2.1952	1.1060	2.2022	2.8307	4.3698	3.8389	4.2189	5.0403	4.3394	3.8085	2.5119	1.7883		2.5405	2.5183	2.6327	3.1154
H17	2.1991	3.5246	4.0024	3.5397	2.1997	1.1045	4.7668	2.5402	2.5123	3.8363	4.3679	5.0466	4.2125	3.8320	2.5247	2.5405		1.7831	4.9517	4.9022
H18	2.1847	2.8272	3.3979	2.8439	2.1866	1.1064	4.2486	2.5073	3.0932	2.6406	3.8351	4.2235	4.0598	2.6365	3.0985	2.5183	1.7831		4.4339	4.7410
H19	5.0140	4.6526	3.3951	2.0987	2.8050	4.2437	1.0392	6.0272	5.2634	4.8390	5.5439	3.6141	3.6846	2.4016	3.1351	2.6327	4.9517	4.4339		1.6746
H20	4.5568	4.1698	2.7250	2.0894	2.7740	4.2068	1.0400	5.6540	4.4931	4.7080	4.8496	3.0278	2.5230	2.9725	2.5726	3.1154	4.9022	4.7410	1.6746

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.141	C1	C2	H10	109.006
C1	C2	H11	110.110	C1	C6	C5	110.725
C1	C6	H17	110.254	C1	C6	H18	109.033
C2	C1	C6	110.763	C2	C1	H8	110.066
C2	C1	H9	109.149	C2	C3	C4	111.474
C2	C3	H12	111.270	C2	C3	H13	109.175
C3	C2	H10	109.069	C3	C2	H11	109.938
C3	C4	C5	110.008	C3	C4	N7	108.586
C3	C4	H14	108.397	C4	C3	H12	108.585
C4	C3	H13	108.442	C4	C5	C6	111.672
C4	C5	H15	108.131	C4	C5	H16	109.498
C4	N7	H19	109.906	C4	N7	H20	109.097
C5	C4	N7	114.538	C5	C4	H14	108.482
C5	C6	H17	110.183	C5	C6	H18	109.060
C6	C1	H8	110.049	C6	C1	H9	109.134
C6	C5	H15	109.363	C6	C5	H16	110.295
N7	C4	H14	106.625	H8	C1	H9	107.613
H10	C2	H11	107.493	H12	C3	H13	107.784
H15	C5	H16	107.777	H17	C6	H18	107.511
H19	N7	H20	107.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.334
2	C	-0.342
3	C	-0.314
4	C	-0.059
5	C	-0.338
6	C	-0.341
7	N	-0.595
8	H	0.169
9	H	0.167
10	H	0.169
11	H	0.170
12	H	0.185
13	H	0.158
14	H	0.177
15	H	0.158
16	H	0.159
17	H	0.169
18	H	0.168
19	H	0.239
20	H	0.237

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.435	1.174	0.487	1.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.387	-4.201	-1.655
y	-4.201	-46.251	-0.574
z	-1.655	-0.574	-44.364

Traceless
	x	y	z
x	-2.080	-4.201	-1.655
y	-4.201	-0.375	-0.574
z	-1.655	-0.574	2.455

Polar
3z²-r²	4.911
x²-y²	-1.136
xy	-4.201
xz	-1.655
yz	-0.574

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.018	-0.250	-0.116
y	-0.250	9.743	-0.175
z	-0.116	-0.175	8.874

<r²> (average value of r²) Å²

<r²>	238.751
(<r²>)^1/2	15.452

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)