CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-289.565587
Energy at 298.15K	-289.582039
HF Energy	-289.565587
Nuclear repulsion energy	329.165197

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3381	0.28
2	A	3464	3283	1.46
3	A	3156	2991	30.43
4	A	3139	2975	56.46
5	A	3132	2968	25.79
6	A	3125	2962	37.76
7	A	3121	2958	42.97
8	A	3090	2928	34.80
9	A	3079	2918	10.66
10	A	3077	2917	19.51
11	A	3076	2915	13.32
12	A	3065	2905	22.96
13	A	3062	2902	10.41
14	A	1728	1638	29.85
15	A	1564	1482	3.06
16	A	1558	1477	24.92
17	A	1548	1467	6.88
18	A	1545	1465	4.00
19	A	1541	1461	2.97
20	A	1443	1368	4.92
21	A	1416	1342	0.72
22	A	1413	1340	0.87
23	A	1408	1334	2.15
24	A	1406	1332	0.83
25	A	1401	1328	1.41
26	A	1381	1309	0.48
27	A	1348	1278	0.86
28	A	1332	1262	1.83
29	A	1317	1248	1.66
30	A	1260	1194	1.01
31	A	1232	1167	1.07
32	A	1155	1095	5.43
33	A	1144	1084	1.23
34	A	1128	1069	4.65
35	A	1104	1046	0.09
36	A	1068	1012	5.33
37	A	1061	1005	2.11
38	A	1011	958	3.01
39	A	960	909	1.88
40	A	915	867	15.91
41	A	907	860	4.06
42	A	859	814	1.30
43	A	819	777	3.06
44	A	800	758	6.98
45	A	717	679	253.61
46	A	565	535	1.81
47	A	470	446	1.40
48	A	459	435	2.85
49	A	417	395	0.09
50	A	346	327	12.01
51	A	339	321	6.50
52	A	260	246	36.37
53	A	232	220	17.80
54	A	161	152	0.22

Unscaled Zero Point Vibrational Energy (zpe) 41942.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 39753.1 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 wB97X-D/3-21G*

A	B	C
0.14156	0.07302	0.05323

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	0.010	0.296
C2	1.183	-1.257	-0.225
C3	-0.304	-1.264	0.167
C4	-1.027	-0.009	-0.340
C5	-0.316	1.254	0.187
C6	1.170	1.274	-0.210
N7	-2.461	-0.095	0.034
H8	2.935	0.017	-0.019
H9	1.871	0.004	1.395
H10	1.267	-1.290	-1.320
H11	1.679	-2.153	0.167
H12	-0.815	-2.146	-0.232
H13	-0.391	-1.298	1.263
H14	-0.973	-0.005	-1.437
H15	-0.401	1.267	1.284
H16	-0.825	2.149	-0.195
H17	1.655	2.172	0.189
H18	1.250	1.319	-1.305
H19	-2.997	0.698	-0.335
H20	-2.571	-0.115	1.056

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		1.5387	2.5360	2.9807	2.5306	1.5384	4.3550	1.0962	1.0987	2.1638	2.1761	3.4950	2.7971	3.3425	2.7896	3.4872	2.1773	2.1640	4.9708	4.5219
C2	1.5387		1.5381	2.5409	2.9532	2.5311	3.8337	2.1756	2.1647	1.0987	1.0961	2.1872	2.1665	2.7724	3.3400	3.9540	3.4860	2.7942	4.6166	4.1280
C3	2.5360	1.5381		1.5347	2.5185	2.9597	2.4569	3.4882	2.8016	2.1630	2.1728	1.0941	1.1007	2.1459	2.7685	3.4720	3.9560	3.3551	3.3701	2.6929
C4	2.9807	2.5409	1.5347		1.5422	2.5478	1.4844	3.9749	3.3780	2.8042	3.4891	2.1500	2.1537	1.0985	2.1579	2.1726	3.4977	2.8074	2.0934	2.0843
C5	2.5306	2.9532	2.5185	1.5422		1.5383	2.5388	3.4841	2.7941	3.3536	3.9479	3.4618	2.7712	2.1574	1.1006	1.0981	2.1747	2.1639	2.7877	2.7777
C6	1.5384	2.5311	2.9597	2.5478	1.5383		3.8886	2.1750	2.1640	2.7955	3.4851	3.9546	3.3505	2.7813	2.1684	2.1783	1.0961	1.0988	4.2090	4.1869
N7	4.3550	3.8337	2.4569	1.4844	2.5388	3.8886		5.3972	4.5421	4.1423	4.6247	2.6428	2.6916	2.0945	2.7678	2.7873	4.7022	4.1914	1.0266	1.0281
H8	1.0962	2.1756	3.4882	3.9749	3.4841	2.1750	5.3972		1.7691	2.4865	2.5143	4.3343	3.7991	4.1573	3.7930	4.3254	2.5146	2.4876	5.9795	5.6113
H9	1.0987	2.1647	2.8016	3.3780	2.7941	2.1640	4.5421	1.7691		3.0673	2.4893	3.8059	2.6132	4.0139	2.6023	3.7947	2.4905	3.0672	5.2134	4.4568
H10	2.1638	1.0987	2.1630	2.8042	3.3536	2.7955	4.1423	2.4865	3.0673		1.7675	2.5002	3.0694	2.5849	4.0123	4.1794	3.7965	2.6090	4.8070	4.6644
H11	2.1761	1.0961	2.1728	3.4891	3.9479	3.4851	4.6247	2.5143	2.4893	1.7675		2.5255	2.4930	3.7704	4.1555	4.9905	4.3251	3.7954	5.4997	4.7963
H12	3.4950	2.1872	1.0941	2.1500	3.4618	3.9546	2.6428	4.3343	3.8059	2.5002	2.5255		1.7707	2.4615	3.7572	4.2953	4.9926	4.1740	3.5864	2.9779
H13	2.7971	2.1665	1.1007	2.1537	2.7712	3.3505	2.6916	3.7991	2.6132	3.0694	2.4930	1.7707		3.0503	2.5653	3.7685	4.1695	4.0176	3.6520	2.4895
H14	3.3425	2.7724	2.1459	1.0985	2.1574	2.7813	2.0945	4.1573	4.0139	2.5849	3.7704	2.4615	3.0503		3.0577	2.4913	3.7809	2.5911	2.4098	2.9634
H15	2.7896	3.3400	2.7685	2.1579	1.1006	2.1684	2.7678	3.7930	2.6023	4.0123	4.1555	3.7572	2.5653	3.0577		1.7735	2.4995	3.0714	3.1121	2.5825
H16	3.4872	3.9540	3.4720	2.1726	1.0981	2.1783	2.7873	4.3254	3.7947	4.1794	4.9905	4.2953	3.7685	2.4913	1.7735		2.5098	2.4952	2.6165	3.1212
H17	2.1773	3.4860	3.9560	3.4977	2.1747	1.0961	4.7022	2.5146	2.4905	3.7965	4.3251	4.9926	4.1695	3.7809	2.4995	2.5098		1.7679	4.9088	4.8832
H18	2.1640	2.7942	3.3551	2.8074	2.1639	1.0988	4.1914	2.4876	3.0672	2.6090	3.7954	4.1740	4.0176	2.5911	3.0714	2.4952	1.7679		4.4009	4.7153
H19	4.9708	4.6166	3.3701	2.0934	2.7877	4.2090	1.0266	5.9795	5.2134	4.8070	5.4997	3.5864	3.6520	2.4098	3.1121	2.6165	4.9088	4.4009		1.6669
H20	4.5219	4.1280	2.6929	2.0843	2.7777	4.1869	1.0281	5.6113	4.4568	4.6644	4.7963	2.9779	2.4895	2.9634	2.5825	3.1212	4.8832	4.7153	1.6669

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.022	C1	C2	H10	109.119
C1	C2	H11	110.230	C1	C6	C5	110.670
C1	C6	H17	110.342	C1	C6	H18	109.145
C2	C1	C6	110.686	C2	C1	H8	110.185
C2	C1	H9	109.185	C2	C3	C4	111.564
C2	C3	H12	111.271	C2	C3	H13	109.252
C3	C2	H10	109.098	C3	C2	H11	110.006
C3	C4	C5	109.874	C3	C4	N7	108.921
C3	C4	H14	108.019	C4	C3	H12	108.584
C4	C3	H13	108.492	C4	C5	C6	111.597
C4	C5	H15	108.314	C4	C5	H16	109.592
C4	N7	H19	111.656	C4	N7	H20	110.797
C5	C4	N7	114.018	C5	C4	H14	108.396
C5	C6	H17	110.145	C5	C6	H18	109.150
C6	C1	H8	110.153	C6	C1	H9	109.149
C6	C5	H15	109.389	C6	C5	H16	110.308
N7	C4	H14	107.425	H8	C1	H9	107.411
H10	C2	H11	107.276	H12	C3	H13	107.556
H15	C5	H16	107.532	H17	C6	H18	107.312
H19	N7	H20	108.441

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	-0.415
3	C	-0.382
4	C	-0.076
5	C	-0.404
6	C	-0.414
7	N	-0.692
8	H	0.207
9	H	0.200
10	H	0.202
11	H	0.209
12	H	0.226
13	H	0.188
14	H	0.212
15	H	0.190
16	H	0.197
17	H	0.208
18	H	0.202
19	H	0.276
20	H	0.273

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

	x	y	z	Total
	0.363	1.167	0.514	1.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.492	-4.172	-1.741
y	-4.172	-45.787	-0.718
z	-1.741	-0.718	-43.720

Traceless
	x	y	z
x	-1.738	-4.172	-1.741
y	-4.172	-0.681	-0.718
z	-1.741	-0.718	2.419

Polar
3z²-r²	4.838
x²-y²	-0.705
xy	-4.172
xz	-1.741
yz	-0.718

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

	x	y	z
x	10.247	-0.229	-0.109
y	-0.229	9.222	-0.187
z	-0.109	-0.187	8.630

<r²> (average value of r²) Å²

<r²>	233.042
(<r²>)^1/2	15.266

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)