CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-50.051952
Energy at 298.15K	-50.068561
HF Energy	-50.051952
Nuclear repulsion energy	183.813809

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3519	1.11
2	A	3776	3404	0.01
3	A	3275	2952	185.25
4	A	3258	2937	206.87
5	A	3245	2925	28.08
6	A	3242	2923	105.94
7	A	3237	2918	138.55
8	A	3217	2900	40.14
9	A	3201	2886	15.21
10	A	3194	2879	68.53
11	A	3189	2874	40.05
12	A	3187	2873	94.64
13	A	3180	2866	31.60
14	A	1824	1644	49.08
15	A	1649	1487	2.05
16	A	1639	1477	15.02
17	A	1634	1473	5.25
18	A	1632	1471	1.18
19	A	1627	1467	0.39
20	A	1550	1397	10.49
21	A	1518	1368	0.76
22	A	1515	1365	1.44
23	A	1509	1360	3.18
24	A	1504	1355	0.14
25	A	1488	1342	0.45
26	A	1466	1322	2.14
27	A	1405	1266	1.68
28	A	1390	1253	0.88
29	A	1389	1252	2.44
30	A	1329	1198	3.17
31	A	1301	1173	2.08
32	A	1223	1102	27.84
33	A	1210	1090	5.01
34	A	1188	1071	1.52
35	A	1161	1047	1.72
36	A	1132	1021	3.15
37	A	1120	1009	3.69
38	A	1066	961	3.15
39	A	996	897	0.22
40	A	961	867	15.59
41	A	944	851	1.44
42	A	908	818	2.88
43	A	864	779	1.63
44	A	836	754	2.94
45	A	670	604	313.26
46	A	586	528	4.11
47	A	484	437	2.64
48	A	477	430	5.90
49	A	431	388	0.21
50	A	356	321	14.83
51	A	343	309	1.16
52	A	239	216	8.91
53	A	209	189	48.19
54	A	162	146	0.34

Unscaled Zero Point Vibrational Energy (zpe) 44019.3 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 39679.0 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 HF/CEP-31G

A	B	C
0.14010	0.07215	0.05242

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.900	0.004	0.290
C2	1.186	-1.269	-0.222
C3	-0.313	-1.274	0.161
C4	-1.037	-0.003	-0.331
C5	-0.314	1.268	0.189
C6	1.182	1.281	-0.207
N7	-2.460	-0.070	0.044
H8	2.941	0.007	-0.035
H9	1.910	-0.001	1.383
H10	1.280	-1.322	-1.309
H11	1.673	-2.159	0.178
H12	-0.813	-2.147	-0.253
H13	-0.410	-1.337	1.250
H14	-1.003	0.007	-1.422
H15	-0.404	1.302	1.279
H16	-0.814	2.158	-0.199
H17	1.669	2.170	0.198
H18	1.269	1.343	-1.295
H19	-3.058	0.611	-0.385
H20	-2.646	-0.184	1.023

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		1.5472	2.5597	3.0024	2.5515	1.5469	4.3683	1.0907	1.0933	2.1684	2.1783	3.5057	2.8388	3.3703	2.8233	3.4996	2.1796	2.1690	5.0404	4.6085
C2	1.5472		1.5474	2.5607	2.9757	2.5502	3.8476	2.1785	2.1699	1.0932	1.0905	2.1840	2.1719	2.8033	3.3750	3.9681	3.4975	2.8256	4.6445	4.1721
C3	2.5597	1.5474		1.5440	2.5426	2.9837	2.4646	3.5035	2.8388	2.1689	2.1743	1.0882	1.0947	2.1500	2.8101	3.4872	3.9736	3.3878	3.3743	2.7148
C4	3.0024	2.5607	1.5440		1.5518	2.5667	1.4736	3.9894	3.4099	2.8400	3.5004	2.1579	2.1622	1.0910	2.1672	2.1759	3.5097	2.8386	2.1126	2.1107
C5	2.5515	2.9757	2.5426	1.5518		1.5475	2.5336	3.4981	2.8259	3.3901	3.9614	3.4801	2.8148	2.1587	1.0943	1.0920	2.1777	2.1709	2.8789	2.8710
C6	1.5469	2.5502	2.9837	2.5667	1.5475		3.8932	2.1787	2.1688	2.8284	3.4964	3.9673	3.3931	2.8061	2.1732	2.1807	1.0906	1.0934	4.2961	4.2792
N7	4.3683	3.8476	2.4646	1.4736	2.5336	3.8932		5.4030	4.5719	4.1700	4.6330	2.6677	2.6953	2.0686	2.7638	2.7805	4.6997	4.2070	1.0023	1.0031
H8	1.0907	2.1785	3.5035	3.9894	3.4981	2.1787	5.4030		1.7536	2.4800	2.5197	4.3346	3.8329	4.1809	3.8201	4.3311	2.5198	2.4839	6.0395	5.6895
H9	1.0933	2.1699	2.8388	3.4099	2.8259	2.1688	4.5719	1.7536		3.0647	2.4830	3.8345	2.6808	4.0442	2.6580	3.8196	2.4853	3.0649	5.3086	4.5738
H10	2.1684	1.0932	2.1689	2.8400	3.3901	2.8284	4.1700	2.4800	3.0647		1.7519	2.4859	3.0671	2.6436	4.0522	4.2105	3.8225	2.6652	4.8383	4.7058
H11	2.1783	1.0905	2.1743	3.5004	3.9614	3.4964	4.6330	2.5197	2.4830	1.7519		2.5233	2.4822	3.7960	4.1839	4.9965	4.3288	3.8213	5.5109	4.8230
H12	3.5057	2.1840	1.0882	2.1579	3.4801	3.9673	2.6677	4.3346	3.8345	2.4859	2.5233		1.7547	2.4579	3.7969	4.3056	4.9999	4.1961	3.5589	2.9732
H13	2.8388	2.1719	1.0947	2.1622	2.8148	3.3931	2.6953	3.8329	2.6808	3.0671	2.4822	1.7547		3.0489	2.6398	3.8050	4.2101	4.0598	3.6714	2.5256
H14	3.3703	2.8033	2.1500	1.0910	2.1587	2.8061	2.0686	4.1809	4.0442	2.6436	3.7960	2.4579	3.0489		3.0547	2.4817	3.7995	2.6389	2.3801	2.9517
H15	2.8233	3.3750	2.8101	2.1672	1.0943	2.1732	2.7638	3.8201	2.6580	4.0522	4.1839	3.7969	2.6398	3.0547		1.7561	2.4929	3.0699	3.2074	2.7022
H16	3.4996	3.9681	3.4872	2.1759	1.0920	2.1807	2.7805	4.3311	3.8196	4.2105	4.9965	4.3056	3.8050	2.4817	1.7561		2.5145	2.4912	2.7308	3.2142
H17	2.1796	3.4975	3.9736	3.5097	2.1777	1.0906	4.6997	2.5198	2.4853	3.8225	4.3288	4.9999	4.2101	3.7995	2.4929	2.5145		1.7522	5.0103	4.9833
H18	2.1690	2.8256	3.3878	2.8386	2.1709	1.0934	4.2070	2.4839	3.0649	2.6652	3.8213	4.1961	4.0598	2.6389	3.0699	2.4912	1.7522		4.4816	4.7991
H19	5.0404	4.6445	3.3743	2.1126	2.8789	4.2961	1.0023	6.0395	5.3086	4.8383	5.5109	3.5589	3.6714	2.3801	3.2074	2.7308	5.0103	4.4816		1.6686
H20	4.6085	4.1721	2.7148	2.1107	2.8710	4.2792	1.0031	5.6895	4.5738	4.7058	4.8230	2.9732	2.5256	2.9517	2.7022	3.2142	4.9833	4.7991	1.6686

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.614	C1	C2	H10	109.213
C1	C2	H11	110.143	C1	C6	C5	111.083
C1	C6	H17	110.252	C1	C6	H18	109.265
C2	C1	C6	111.017	C2	C1	H8	110.145
C2	C1	H9	109.319	C2	C3	C4	111.859
C2	C3	H12	110.712	C2	C3	H13	109.381
C3	C2	H10	109.241	C3	C2	H11	109.809
C3	C4	C5	110.433	C3	C4	N7	109.498
C3	C4	H14	108.132	C4	C3	H12	108.899
C4	C3	H13	108.861	C4	C5	C6	111.819
C4	C5	H15	108.742	C4	C5	H16	109.548
C4	N7	H19	115.826	C4	N7	H20	115.601
C5	C4	N7	113.719	C5	C4	H14	108.267
C5	C6	H17	110.066	C5	C6	H18	109.368
C6	C1	H8	110.184	C6	C1	H9	109.251
C6	C5	H15	109.496	C6	C5	H16	110.222
N7	C4	H14	106.571	H8	C1	H9	106.825
H10	C2	H11	106.691	H12	C3	H13	106.990
H15	C5	H16	106.876	H17	C6	H18	106.700
H19	N7	H20	112.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	C	-0.167
3	C	-0.190
4	C	-0.008
5	C	-0.179
6	C	-0.181
7	N	-0.638
8	H	0.125
9	H	0.065
10	H	0.067
11	H	0.119
12	H	0.140
13	H	0.052
14	H	0.094
15	H	0.064
16	H	0.109
17	H	0.121
18	H	0.066
19	H	0.277
20	H	0.269

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

	x	y	z	Total
	0.480	1.139	0.483	1.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.832	-4.146	-1.693
y	-4.146	-47.178	-0.989
z	-1.693	-0.989	-44.198

Traceless
	x	y	z
x	-2.144	-4.146	-1.693
y	-4.146	-1.163	-0.989
z	-1.693	-0.989	3.307

Polar
3z²-r²	6.614
x²-y²	-0.654
xy	-4.146
xz	-1.693
yz	-0.989

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

	x	y	z
x	10.430	-0.134	-0.082
y	-0.134	9.337	-0.183
z	-0.082	-0.183	8.466

<r²> (average value of r²) Å²

<r²>	195.477
(<r²>)^1/2	13.981

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: HF/CEP-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: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)