CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-290.850367
Energy at 298.15K	-290.866506
HF Energy	-290.850367
Nuclear repulsion energy	328.022244

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3450	0.12
2	A	3395	3356	3.51
3	A	3022	2987	39.82
4	A	3012	2978	65.27
5	A	3007	2973	43.98
6	A	3006	2971	53.22
7	A	2992	2958	61.89
8	A	2957	2923	65.11
9	A	2953	2920	16.42
10	A	2950	2916	25.80
11	A	2945	2912	47.72
12	A	2934	2901	20.44
13	A	2930	2897	3.18
14	A	1611	1593	35.49
15	A	1457	1440	2.25
16	A	1443	1427	15.49
17	A	1438	1422	5.60
18	A	1436	1420	1.71
19	A	1428	1412	0.66
20	A	1370	1354	5.21
21	A	1334	1319	3.34
22	A	1330	1314	0.48
23	A	1324	1309	3.21
24	A	1318	1303	0.88
25	A	1312	1298	1.36
26	A	1282	1268	0.44
27	A	1258	1243	0.88
28	A	1244	1230	2.47
29	A	1239	1225	1.75
30	A	1185	1171	3.24
31	A	1156	1143	0.94
32	A	1096	1084	13.18
33	A	1084	1071	3.20
34	A	1065	1052	1.35
35	A	1039	1027	0.44
36	A	1018	1006	6.04
37	A	1013	1002	0.28
38	A	958	947	1.69
39	A	907	897	10.03
40	A	878	868	24.61
41	A	860	851	10.04
42	A	834	824	1.23
43	A	822	813	127.77
44	A	767	759	1.10
45	A	764	756	4.40
46	A	536	530	1.22
47	A	448	443	1.36
48	A	437	432	2.46
49	A	393	389	0.12
50	A	333	329	12.83
51	A	324	321	1.52
52	A	248	245	27.64
53	A	219	217	14.27
54	A	156	154	0.34

Unscaled Zero Point Vibrational Energy (zpe) 39977.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 39521.6 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 PBEPBE/6-31+G**

A	B	C
0.14066	0.07255	0.05272

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.892	0.009	0.286
C2	1.184	-1.260	-0.217
C3	-0.308	-1.270	0.162
C4	-1.039	-0.009	-0.328
C5	-0.318	1.259	0.181
C6	1.173	1.278	-0.204
N7	-2.464	-0.099	0.029
H8	2.947	0.015	-0.041
H9	1.906	0.004	1.394
H10	1.278	-1.315	-1.319
H11	1.680	-2.163	0.182
H12	-0.816	-2.162	-0.244
H13	-0.405	-1.324	1.266
H14	-0.996	-0.003	-1.437
H15	-0.414	1.293	1.286
H16	-0.830	2.160	-0.207
H17	1.662	2.182	0.202
H18	1.263	1.343	-1.306
H19	-2.969	0.727	-0.310
H20	-2.565	-0.102	1.051

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		1.5382	2.5478	2.9942	2.5407	1.5380	4.3650	1.1050	1.1081	2.1698	2.1847	3.5110	2.8308	3.3627	2.8228	3.5038	2.1862	2.1705	4.9492	4.5235
C2	1.5382		1.5389	2.5528	2.9598	2.5382	3.8359	2.1838	2.1715	1.1080	1.1048	2.1936	2.1739	2.7964	3.3663	3.9689	3.5003	2.8236	4.6043	4.1233
C3	2.5478	1.5389		1.5375	2.5291	2.9695	2.4569	3.5057	2.8362	2.1703	2.1799	1.1038	1.1102	2.1526	2.8006	3.4886	3.9744	3.3840	3.3597	2.6925
C4	2.9942	2.5528	1.5375		1.5452	2.5619	1.4726	3.9964	3.4113	2.8379	3.5062	2.1660	2.1622	1.1097	2.1659	2.1820	3.5176	2.8428	2.0657	2.0595
C5	2.5407	2.9598	2.5291	1.5452		1.5400	2.5450	3.5011	2.8266	3.3800	3.9626	3.4832	2.8034	2.1618	1.1097	1.1066	2.1841	2.1722	2.7481	2.7676
C6	1.5380	2.5382	2.9695	2.5619	1.5400		3.8965	2.1836	2.1706	2.8246	3.4990	3.9736	3.3796	2.8048	2.1776	2.1890	1.1049	1.1081	4.1798	4.1777
N7	4.3650	3.8359	2.4569	1.4726	2.5450	3.8965		5.4132	4.5796	4.1591	4.6324	2.6540	2.6968	2.0774	2.7786	2.7983	4.7180	4.2138	1.0257	1.0269
H8	1.1050	2.1838	3.5057	3.9964	3.5011	2.1836	5.4132		1.7730	2.4884	2.5294	4.3525	3.8391	4.1831	3.8336	4.3470	2.5309	2.4906	5.9648	5.6208
H9	1.1081	2.1715	2.8362	3.4113	2.8266	2.1706	4.5796	1.7730		3.0819	2.4930	3.8451	2.6684	4.0541	2.6564	3.8335	2.4942	3.0820	5.2140	4.4855
H10	2.1698	1.1080	2.1703	2.8379	3.3800	2.8246	4.1591	2.4884	3.0819		1.7709	2.5014	3.0848	2.6275	4.0565	4.2137	3.8329	2.6585	4.8189	4.6752
H11	2.1847	1.1048	2.1799	3.5062	3.9626	3.4990	4.6324	2.5294	2.4930	1.7709		2.5328	2.4951	3.8012	4.1891	5.0138	4.3445	3.8319	5.4961	4.7986
H12	3.5110	2.1936	1.1038	2.1660	3.4832	3.9736	2.6540	4.3525	3.8451	2.5014	2.5328		1.7754	2.4728	3.7997	4.3217	5.0206	4.2114	3.6031	2.9967
H13	2.8308	2.1739	1.1102	2.1622	2.8034	3.3796	2.6968	3.8391	2.6684	3.0848	2.4951	1.7754		3.0665	2.6172	3.8066	4.2066	4.0639	3.6421	2.4917
H14	3.3627	2.7964	2.1526	1.1097	2.1618	2.8048	2.0774	4.1831	4.0541	2.6275	3.8012	2.4728	3.0665		3.0717	2.4938	3.8112	2.6328	2.3869	2.9434
H15	2.8228	3.3663	2.8006	2.1659	1.1097	2.1776	2.7786	3.8336	2.6564	4.0565	4.1891	3.7997	2.6172	3.0717		1.7761	2.5055	3.0884	3.0644	2.5740
H16	3.5038	3.9689	3.4886	2.1820	1.1066	2.1890	2.7983	4.3470	3.8335	4.2137	5.0138	4.3217	3.8066	2.4938	1.7761		2.5255	2.5011	2.5762	3.1157
H17	2.1862	3.5003	3.9744	3.5176	2.1841	1.1049	4.7180	2.5309	2.4942	3.8329	4.3445	5.0206	4.2066	3.8112	2.5055	2.5255		1.7715	4.8807	4.8788
H18	2.1705	2.8236	3.3840	2.8428	2.1722	1.1081	4.2138	2.4906	3.0820	2.6585	3.8319	4.2114	4.0639	2.6328	3.0884	2.5011	1.7715		4.3908	4.7221
H19	4.9492	4.6043	3.3597	2.0657	2.7481	4.1798	1.0257	5.9648	5.2140	4.8189	5.4961	3.6031	3.6421	2.3869	3.0644	2.5762	4.8807	4.3908		1.6433
H20	4.5235	4.1233	2.6925	2.0595	2.7676	4.1777	1.0269	5.6208	4.4855	4.6752	4.7986	2.9967	2.4917	2.9434	2.5740	3.1157	4.8788	4.7221	1.6433

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.780	C1	C2	H10	109.079
C1	C2	H11	110.426	C1	C6	C5	111.269
C1	C6	H17	110.557	C1	C6	H18	109.142
C2	C1	C6	111.196	C2	C1	H8	110.342
C2	C1	H9	109.205	C2	C3	C4	112.157
C2	C3	H12	111.143	C2	C3	H13	109.222
C3	C2	H10	109.068	C3	C2	H11	110.006
C3	C4	C5	110.257	C3	C4	N7	109.400
C3	C4	H14	107.718	C4	C3	H12	109.080
C4	C3	H13	108.425	C4	C5	C6	112.274
C4	C5	H15	108.220	C4	C5	H16	109.634
C4	N7	H19	110.271	C4	N7	H20	109.683
C5	C4	N7	114.968	C5	C4	H14	107.910
C5	C6	H17	110.249	C5	C6	H18	109.136
C6	C1	H8	110.347	C6	C1	H9	109.150
C6	C5	H15	109.464	C6	C5	H16	110.531
N7	C4	H14	106.272	H8	C1	H9	106.474
H10	C2	H11	106.317	H12	C3	H13	106.625
H15	C5	H16	106.527	H17	C6	H18	106.350
H19	N7	H20	106.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.337
2	C	-0.336
3	C	-0.275
4	C	-0.254
5	C	-0.258
6	C	-0.337
7	N	-0.554
8	H	0.159
9	H	0.163
10	H	0.164
11	H	0.161
12	H	0.177
13	H	0.155
14	H	0.159
15	H	0.162
16	H	0.154
17	H	0.160
18	H	0.164
19	H	0.288
20	H	0.285

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

	x	y	z	Total
	0.706	1.101	0.458	1.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.124	-4.153	-1.651
y	-4.153	-47.256	-0.832
z	-1.651	-0.832	-45.261

Traceless
	x	y	z
x	-2.866	-4.153	-1.651
y	-4.153	-0.063	-0.832
z	-1.651	-0.832	2.929

Polar
3z²-r²	5.857
x²-y²	-1.869
xy	-4.153
xz	-1.651
yz	-0.832

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

	x	y	z
x	13.369	0.036	-0.096
y	0.036	12.300	0.058
z	-0.096	0.058	10.703

<r²> (average value of r²) Å²

<r²>	235.971
(<r²>)^1/2	15.361

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)