CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-289.284056
Energy at 298.15K	-289.300923
HF Energy	-289.284056
Nuclear repulsion energy	330.938016

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3437	0.41
2	A	3728	3372	1.47
3	A	3228	2920	77.61
4	A	3211	2904	158.41
5	A	3205	2898	96.02
6	A	3202	2896	81.38
7	A	3191	2886	94.06
8	A	3167	2864	72.94
9	A	3160	2858	23.16
10	A	3157	2856	12.28
11	A	3157	2855	8.97
12	A	3147	2846	34.47
13	A	3141	2841	13.31
14	A	1851	1674	40.20
15	A	1645	1488	1.63
16	A	1628	1473	9.25
17	A	1626	1471	4.02
18	A	1622	1467	0.98
19	A	1615	1461	0.10
20	A	1567	1417	6.28
21	A	1522	1377	4.97
22	A	1519	1374	0.94
23	A	1514	1369	1.78
24	A	1500	1356	0.72
25	A	1491	1349	2.68
26	A	1457	1318	1.52
27	A	1416	1281	1.12
28	A	1398	1264	1.63
29	A	1397	1263	2.55
30	A	1334	1206	5.74
31	A	1306	1181	2.31
32	A	1224	1107	18.51
33	A	1212	1096	6.99
34	A	1166	1054	0.02
35	A	1158	1048	2.36
36	A	1128	1020	12.04
37	A	1106	1001	1.85
38	A	1061	960	2.04
39	A	1011	914	62.61
40	A	992	897	83.08
41	A	953	861	2.54
42	A	941	851	47.24
43	A	903	817	4.46
44	A	856	774	0.41
45	A	836	756	2.24
46	A	591	535	1.10
47	A	491	444	1.19
48	A	481	435	1.82
49	A	434	393	0.19
50	A	367	332	13.88
51	A	354	320	0.95
52	A	277	250	40.91
53	A	240	217	5.94
54	A	169	153	0.34

Unscaled Zero Point Vibrational Energy (zpe) 43925.7 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 39726.4 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/6-311G*

A	B	C
0.14252	0.07381	0.05351

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.878	0.015	0.286
C2	1.181	-1.252	-0.214
C3	-0.303	-1.267	0.158
C4	-1.032	-0.014	-0.327
C5	-0.324	1.251	0.176
C6	1.159	1.274	-0.203
N7	-2.440	-0.099	0.038
H8	2.915	0.026	-0.037
H9	1.896	0.011	1.375
H10	1.280	-1.312	-1.297
H11	1.672	-2.134	0.186
H12	-0.795	-2.142	-0.252
H13	-0.402	-1.335	1.242
H14	-0.996	-0.010	-1.415
H15	-0.422	1.300	1.261
H16	-0.826	2.133	-0.218
H17	1.635	2.162	0.203
H18	1.254	1.344	-1.285
H19	-2.946	0.684	-0.323
H20	-2.546	-0.079	1.032

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		1.5302	2.5336	2.9742	2.5278	1.5300	4.3268	1.0865	1.0891	2.1507	2.1613	3.4772	2.8176	3.3401	2.8095	3.4715	2.1624	2.1511	4.9082	4.4873
C2	1.5302		1.5304	2.5381	2.9466	2.5257	3.8085	2.1612	2.1521	1.0890	1.0862	2.1680	2.1531	2.7793	3.3553	3.9348	3.4691	2.8092	4.5597	4.1008
C3	2.5336	1.5304		1.5285	2.5184	2.9537	2.4380	3.4740	2.8195	2.1511	2.1577	1.0845	1.0908	2.1298	2.7963	3.4599	3.9392	3.3654	3.3198	2.6837
C4	2.9742	2.5381	1.5285		1.5347	2.5444	1.4571	3.9581	3.3865	2.8234	3.4743	2.1428	2.1459	1.0887	2.1493	2.1591	3.4825	2.8260	2.0373	2.0357
C5	2.5278	2.9466	2.5184	1.5347		1.5309	2.5139	3.4700	2.8111	3.3636	3.9301	3.4528	2.7989	2.1385	1.0904	1.0880	2.1604	2.1525	2.7285	2.7278
C6	1.5300	2.5257	2.9537	2.5444	1.5309		3.8595	2.1610	2.1512	2.8103	3.4682	3.9360	3.3667	2.7859	2.1551	2.1631	1.0863	1.0890	4.1489	4.1332
N7	4.3268	3.8085	2.4380	1.4571	2.5139	3.8595		5.3573	4.5384	4.1345	4.5907	2.6391	2.6703	2.0504	2.7429	2.7657	4.6630	4.1804	0.9995	1.0003
H8	1.0865	2.1612	3.4740	3.9581	3.4700	2.1610	5.3573		1.7421	2.4596	2.5018	4.3028	3.8075	4.1472	3.8012	4.2978	2.5024	2.4615	5.9050	5.5658
H9	1.0891	2.1521	2.8195	3.3865	2.8111	2.1512	4.5384	1.7421		3.0446	2.4629	3.8110	2.6667	4.0184	2.6547	3.8008	2.4637	3.0446	5.1744	4.4554
H10	2.1507	1.0890	2.1511	2.8234	3.3636	2.8103	4.1345	2.4596	3.0446		1.7403	2.4678	3.0463	2.6252	4.0329	4.1793	3.8006	2.6562	4.7744	4.6457
H11	2.1613	1.0862	2.1577	3.4743	3.9301	3.4682	4.5907	2.5018	2.4629	1.7403		2.5060	2.4614	3.7679	4.1636	4.9607	4.2964	3.7998	5.4340	4.7675
H12	3.4772	2.1680	1.0845	2.1428	3.4528	3.9360	2.6391	4.3028	3.8110	2.4678	2.5060		1.7428	2.4378	3.7784	4.2751	4.9639	4.1739	3.5524	2.9947
H13	2.8176	2.1531	1.0908	2.1459	2.7989	3.3667	2.6703	3.8075	2.6667	3.0463	2.4614	1.7428		3.0284	2.6354	3.7864	4.1789	4.0388	3.6049	2.4928
H14	3.3401	2.7793	2.1298	1.0887	2.1385	2.7859	2.0504	4.1472	4.0184	2.6252	3.7679	2.4378	3.0284		3.0340	2.4600	3.7757	2.6286	2.3404	2.8977
H15	2.8095	3.3553	2.7963	2.1493	1.0904	2.1551	2.7429	3.8012	2.6547	4.0329	4.1636	3.7784	2.6354	3.0340		1.7442	2.4688	3.0488	3.0421	2.5424
H16	3.4715	3.9348	3.4599	2.1591	1.0880	2.1631	2.7657	4.2978	3.8008	4.1793	4.9607	4.2751	3.7864	2.4600	1.7442		2.4969	2.4673	2.5694	3.0680
H17	2.1624	3.4691	3.9392	3.4825	2.1604	1.0863	4.6630	2.5024	2.4637	3.8006	4.2964	4.9639	4.1789	3.7757	2.4688	2.4969		1.7407	4.8419	4.8156
H18	2.1511	2.8092	3.3654	2.8260	2.1525	1.0890	4.1804	2.4615	3.0446	2.6562	3.7998	4.1739	4.0388	2.6286	3.0488	2.4673	1.7407		4.3587	4.6727
H19	4.9082	4.5597	3.3198	2.0373	2.7285	4.1489	0.9995	5.9050	5.1744	4.7744	5.4340	3.5524	3.6049	2.3404	3.0421	2.5694	4.8419	4.3587		1.6059
H20	4.4873	4.1008	2.6837	2.0357	2.7278	4.1332	1.0003	5.5658	4.4554	4.6457	4.7675	2.9947	2.4928	2.8977	2.5424	3.0680	4.8156	4.6727	1.6059

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.748	C1	C2	H10	109.238
C1	C2	H11	110.238	C1	C6	C5	111.350
C1	C6	H17	110.332	C1	C6	H18	109.284
C2	C1	C6	111.248	C2	C1	H8	110.216
C2	C1	H9	109.344	C2	C3	C4	112.145
C2	C3	H12	110.853	C2	C3	H13	109.305
C3	C2	H10	109.254	C3	C2	H11	109.935
C3	C4	C5	110.604	C3	C4	N7	109.470
C3	C4	H14	107.748	C4	C3	H12	109.000
C4	C3	H13	108.878	C4	C5	C6	112.202
C4	C5	H15	108.741	C4	C5	H16	109.644
C4	N7	H19	110.682	C4	N7	H20	110.487
C5	C4	N7	114.317	C5	C4	H14	108.007
C5	C6	H17	110.110	C5	C6	H18	109.332
C6	C1	H8	110.214	C6	C1	H9	109.285
C6	C5	H15	109.459	C6	C5	H16	110.227
N7	C4	H14	106.404	H8	C1	H9	106.408
H10	C2	H11	106.271	H12	C3	H13	106.482
H15	C5	H16	106.388	H17	C6	H18	106.296
H19	N7	H20	106.843

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.404
2	C	-0.415
3	C	-0.397
4	C	-0.021
5	C	-0.401
6	C	-0.413
7	N	-0.829
8	H	0.211
9	H	0.199
10	H	0.201
11	H	0.212
12	H	0.228
13	H	0.187
14	H	0.198
15	H	0.186
16	H	0.199
17	H	0.211
18	H	0.201
19	H	0.327
20	H	0.322

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

	x	y	z	Total
	0.531	1.170	0.462	1.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.547	-4.173	-1.560
y	-4.173	-47.023	-0.689
z	-1.560	-0.689	-44.718

Traceless
	x	y	z
x	-2.676	-4.173	-1.560
y	-4.173	-0.391	-0.689
z	-1.560	-0.689	3.067

Polar
3z²-r²	6.134
x²-y²	-1.524
xy	-4.173
xz	-1.560
yz	-0.689

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

	x	y	z
x	10.903	-0.163	-0.097
y	-0.163	10.108	-0.101
z	-0.097	-0.101	9.265

<r²> (average value of r²) Å²

<r²>	232.424
(<r²>)^1/2	15.245

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

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

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)