CCCBDB calculation results Page

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

Energy calculated at ROHF/6-311G**

	hartrees
Energy at 0K	-289.304925
Energy at 298.15K	-289.321795
HF Energy	-289.304925
Nuclear repulsion energy	330.892434

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 ROHF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3455	0.11
2	A	3709	3385	0.10
3	A	3212	2931	70.93
4	A	3196	2917	131.73
5	A	3190	2911	82.61
6	A	3188	2909	72.64
7	A	3176	2899	87.14
8	A	3149	2874	87.40
9	A	3144	2869	12.52
10	A	3141	2867	11.77
11	A	3140	2866	8.69
12	A	3130	2857	25.34
13	A	3126	2853	12.47
14	A	1795	1638	35.70
15	A	1631	1488	1.59
16	A	1614	1473	7.62
17	A	1612	1471	4.50
18	A	1608	1468	1.60
19	A	1602	1462	0.07
20	A	1555	1419	7.05
21	A	1513	1381	4.82
22	A	1510	1378	0.80
23	A	1504	1373	1.55
24	A	1489	1359	0.60
25	A	1480	1351	2.17
26	A	1447	1321	1.09
27	A	1405	1282	0.81
28	A	1388	1266	1.43
29	A	1387	1266	2.12
30	A	1325	1209	5.07
31	A	1298	1184	1.95
32	A	1220	1113	19.03
33	A	1205	1100	6.47
34	A	1162	1061	0.08
35	A	1152	1051	1.68
36	A	1123	1025	9.69
37	A	1104	1007	1.31
38	A	1058	966	2.51
39	A	1002	915	21.35
40	A	979	894	84.62
41	A	948	866	2.82
42	A	930	849	73.44
43	A	901	822	5.48
44	A	852	778	0.53
45	A	835	762	2.77
46	A	589	537	1.13
47	A	490	447	1.09
48	A	480	438	1.76
49	A	433	396	0.18
50	A	367	335	12.78
51	A	353	322	0.88
52	A	276	252	36.40
53	A	240	219	5.22
54	A	168	154	0.32

Unscaled Zero Point Vibrational Energy (zpe) 43657.7 cm^-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 39842.1 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 ROHF/6-311G**

A	B	C
0.14250	0.07380	0.05351

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

Geometric Data calculated at ROHF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.879	0.016	0.287
C2	1.182	-1.251	-0.215
C3	-0.302	-1.267	0.159
C4	-1.032	-0.015	-0.328
C5	-0.325	1.251	0.177
C6	1.158	1.275	-0.203
N7	-2.440	-0.099	0.037
H8	2.916	0.027	-0.038
H9	1.893	0.012	1.376
H10	1.280	-1.309	-1.298
H11	1.674	-2.134	0.186
H12	-0.793	-2.144	-0.251
H13	-0.400	-1.331	1.244
H14	-0.993	-0.010	-1.416
H15	-0.422	1.295	1.263
H16	-0.828	2.131	-0.217
H17	1.633	2.163	0.204
H18	1.251	1.342	-1.287
H19	-2.946	0.688	-0.319
H20	-2.545	-0.087	1.033

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		1.5306	2.5339	2.9749	2.5282	1.5304	4.3273	1.0870	1.0898	2.1508	2.1618	3.4779	2.8152	3.3385	2.8074	3.4723	2.1628	2.1512	4.9089	4.4878
C2	1.5306		1.5309	2.5385	2.9469	2.5260	3.8093	2.1617	2.1520	1.0896	1.0867	2.1682	2.1536	2.7777	3.3525	3.9352	3.4697	2.8072	4.5623	4.0995
C3	2.5339	1.5309		1.5290	2.5181	2.9539	2.4391	3.4747	2.8172	2.1512	2.1580	1.0852	1.0914	2.1305	2.7926	3.4598	3.9394	3.3633	3.3228	2.6810
C4	2.9749	2.5385	1.5290		1.5348	2.5446	1.4568	3.9589	3.3849	2.8211	3.4750	2.1441	2.1451	1.0894	2.1487	2.1587	3.4829	2.8235	2.0391	2.0365
C5	2.5282	2.9469	2.5181	1.5348		1.5313	2.5126	3.4708	2.8090	3.3615	3.9304	3.4535	2.7944	2.1385	1.0910	1.0884	2.1607	2.1526	2.7264	2.7300
C6	1.5304	2.5260	2.9539	2.5446	1.5313		3.8588	2.1616	2.1512	2.8083	3.4688	3.9369	3.3634	2.7836	2.1555	2.1637	1.0868	1.0897	4.1477	4.1351
N7	4.3273	3.8093	2.4391	1.4568	2.5126	3.8588		5.3579	4.5362	4.1328	4.5920	2.6415	2.6712	2.0529	2.7418	2.7632	4.6622	4.1772	1.0008	1.0018
H8	1.0870	2.1617	3.4747	3.9589	3.4708	2.1616	5.3579		1.7456	2.4601	2.5026	4.3036	3.8062	4.1448	3.8001	4.2989	2.5033	2.4620	5.9060	5.5666
H9	1.0898	2.1520	2.8172	3.3849	2.8090	2.1512	4.5362	1.7456		3.0452	2.4630	3.8093	2.6606	4.0155	2.6489	3.7994	2.4640	3.0452	5.1715	4.4524
H10	2.1508	1.0896	2.1512	2.8211	3.3615	2.8083	4.1328	2.4601	3.0452		1.7438	2.4683	3.0473	2.6197	4.0290	4.1769	3.7995	2.6509	4.7751	4.6429
H11	2.1618	1.0867	2.1580	3.4750	3.9304	3.4688	4.5920	2.5026	2.4630	1.7438		2.5058	2.4628	3.7670	4.1601	4.9614	4.2972	3.7987	5.4371	4.7652
H12	3.4779	2.1682	1.0852	2.1441	3.4535	3.9369	2.6415	4.3036	3.8093	2.4683	2.5058		1.7465	2.4400	3.7758	4.2759	4.9649	4.1721	3.5581	2.9914
H13	2.8152	2.1536	1.0914	2.1451	2.7944	3.3634	2.6712	3.8062	2.6606	3.0473	2.4628	1.7465		3.0289	2.6262	3.7824	4.1748	4.0345	3.6055	2.4885
H14	3.3385	2.7777	2.1305	1.0894	2.1385	2.7836	2.0529	4.1448	4.0155	2.6197	3.7670	2.4400	3.0289		3.0341	2.4599	3.7740	2.6226	2.3469	2.9011
H15	2.8074	3.3525	2.7926	2.1487	1.0910	2.1555	2.7418	3.8001	2.6489	4.0290	4.1601	3.7758	2.6262	3.0341		1.7477	2.4697	3.0496	3.0399	2.5441
H16	3.4723	3.9352	3.4598	2.1587	1.0884	2.1637	2.7632	4.2989	3.7994	4.1769	4.9614	4.2759	3.7824	2.4599	1.7477		2.4976	2.4679	2.5649	3.0713
H17	2.1628	3.4697	3.9394	3.4829	2.1607	1.0868	4.6622	2.5033	2.4640	3.7995	4.2972	4.9649	4.1748	3.7740	2.4697	2.4976		1.7442	4.8395	4.8181
H18	2.1512	2.8072	3.3633	2.8235	2.1526	1.0897	4.1772	2.4620	3.0452	2.6509	3.7987	4.1721	4.0345	2.6226	3.0496	2.4679	1.7442		4.3566	4.6728
H19	4.9089	4.5623	3.3228	2.0391	2.7264	4.1477	1.0008	5.9060	5.1715	4.7751	5.4371	3.5581	3.6055	2.3469	3.0399	2.5649	4.8395	4.3566		1.6089
H20	4.4878	4.0995	2.6810	2.0365	2.7300	4.1351	1.0018	5.5666	4.4524	4.6429	4.7652	2.9914	2.4885	2.9011	2.5441	3.0713	4.8181	4.6728	1.6089

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.721	C1	C2	H10	109.177
C1	C2	H11	110.213	C1	C6	C5	111.327
C1	C6	H17	110.306	C1	C6	H18	109.219
C2	C1	C6	111.219	C2	C1	H8	110.191
C2	C1	H9	109.268	C2	C3	C4	112.116
C2	C3	H12	110.801	C2	C3	H13	109.280
C3	C2	H10	109.190	C3	C2	H11	109.898
C3	C4	C5	110.545	C3	C4	N7	109.529
C3	C4	H14	107.728	C4	C3	H12	109.018
C4	C3	H13	108.745	C4	C5	C6	112.180
C4	C5	H15	108.652	C4	C5	H16	109.582
C4	N7	H19	110.775	C4	N7	H20	110.486
C5	C4	N7	114.233	C5	C4	H14	107.952
C5	C6	H17	110.075	C5	C6	H18	109.268
C6	C1	H8	110.198	C6	C1	H9	109.216
C6	C5	H15	109.419	C6	C5	H16	110.217
N7	C4	H14	106.571	H8	C1	H9	106.633
H10	C2	H11	106.494	H12	C3	H13	106.714
H15	C5	H16	106.623	H17	C6	H18	106.518
H19	N7	H20	106.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.179
2	C	-0.184
3	C	-0.152
4	C	-0.004
5	C	-0.156
6	C	-0.184
7	N	-0.492
8	H	0.096
9	H	0.088
10	H	0.089
11	H	0.097
12	H	0.110
13	H	0.077
14	H	0.092
15	H	0.077
16	H	0.086
17	H	0.096
18	H	0.089
19	H	0.180
20	H	0.176

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

	x	y	z	Total
	0.517	1.101	0.441	1.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.252	-3.944	-1.510
y	-3.944	-46.789	-0.662
z	-1.510	-0.662	-44.648

Traceless
	x	y	z
x	-2.534	-3.944	-1.510
y	-3.944	-0.338	-0.662
z	-1.510	-0.662	2.872

Polar
3z²-r²	5.744
x²-y²	-1.464
xy	-3.944
xz	-1.510
yz	-0.662

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	232.292
(<r²>)^1/2	15.241

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: ROHF/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H13N (cyclohexanamine)

using model chemistry: ROHF/6-311G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)