CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-289.334377
Energy at 298.15K	-289.351249
HF Energy	-289.334377
Nuclear repulsion energy	331.461616

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3446	0.39
2	A	3708	3374	0.23
3	A	3203	2915	66.70
4	A	3188	2901	127.34
5	A	3183	2897	87.11
6	A	3180	2894	72.62
7	A	3169	2885	82.62
8	A	3142	2859	95.28
9	A	3137	2855	9.45
10	A	3135	2853	12.80
11	A	3132	2851	6.32
12	A	3123	2842	15.85
13	A	3119	2839	10.84
14	A	1790	1629	33.75
15	A	1633	1486	1.50
16	A	1616	1471	7.71
17	A	1614	1469	4.39
18	A	1610	1465	1.25
19	A	1604	1460	0.13
20	A	1553	1414	6.74
21	A	1512	1376	4.35
22	A	1510	1374	0.82
23	A	1503	1368	1.44
24	A	1491	1357	0.47
25	A	1482	1349	1.95
26	A	1451	1321	1.11
27	A	1405	1279	0.90
28	A	1389	1264	2.49
29	A	1387	1262	0.88
30	A	1327	1207	4.46
31	A	1298	1181	2.04
32	A	1219	1109	18.39
33	A	1202	1094	5.88
34	A	1163	1058	0.05
35	A	1151	1047	1.63
36	A	1121	1020	9.06
37	A	1104	1005	1.15
38	A	1059	964	2.63
39	A	1002	912	10.31
40	A	977	889	74.44
41	A	949	864	2.03
42	A	925	842	87.47
43	A	901	820	7.54
44	A	854	777	0.70
45	A	835	760	3.46
46	A	590	537	1.01
47	A	490	446	0.98
48	A	482	439	1.64
49	A	436	396	0.22
50	A	367	334	10.85
51	A	353	322	0.76
52	A	267	243	29.80
53	A	238	217	8.93
54	A	169	154	0.30

Unscaled Zero Point Vibrational Energy (zpe) 43615.4 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 39694.4 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/cc-pVTZ

A	B	C
0.14304	0.07403	0.05368

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.876	0.016	0.286
C2	1.180	-1.249	-0.214
C3	-0.302	-1.265	0.158
C4	-1.030	-0.014	-0.327
C5	-0.324	1.248	0.177
C6	1.156	1.272	-0.202
N7	-2.436	-0.097	0.035
H8	2.911	0.028	-0.039
H9	1.892	0.012	1.373
H10	1.279	-1.307	-1.295
H11	1.671	-2.129	0.187
H12	-0.790	-2.141	-0.252
H13	-0.401	-1.330	1.241
H14	-0.990	-0.008	-1.414
H15	-0.421	1.292	1.261
H16	-0.827	2.127	-0.215
H17	1.630	2.160	0.204
H18	1.248	1.341	-1.284
H19	-2.943	0.692	-0.310
H20	-2.548	-0.106	1.028

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		1.5277	2.5298	2.9697	2.5236	1.5275	4.3211	1.0849	1.0877	2.1466	2.1576	3.4711	2.8120	3.3317	2.8027	3.4657	2.1588	2.1471	4.9022	4.4872
C2	1.5277		1.5280	2.5341	2.9413	2.5214	3.8041	2.1574	2.1480	1.0876	1.0847	2.1631	2.1498	2.7729	3.3461	3.9279	3.4633	2.8029	4.5582	4.0924
C3	2.5298	1.5280		1.5263	2.5133	2.9484	2.4367	3.4685	2.8140	2.1471	2.1539	1.0833	1.0893	2.1268	2.7876	3.4532	3.9322	3.3573	3.3203	2.6732
C4	2.9697	2.5341	1.5263		1.5318	2.5396	1.4549	3.9514	3.3803	2.8172	3.4687	2.1414	2.1412	1.0875	2.1448	2.1545	3.4761	2.8181	2.0394	2.0371
C5	2.5236	2.9413	2.5133	1.5318		1.5283	2.5082	3.4643	2.8047	3.3566	3.9226	3.4478	2.7897	2.1341	1.0889	1.0863	2.1565	2.1486	2.7213	2.7390
C6	1.5275	2.5214	2.9484	2.5396	1.5283		3.8519	2.1576	2.1471	2.8043	3.4623	3.9294	3.3581	2.7773	2.1514	2.1594	1.0848	1.0877	4.1414	4.1391
N7	4.3211	3.8041	2.4367	1.4549	2.5082	3.8519		5.3493	4.5315	4.1274	4.5854	2.6406	2.6681	2.0495	2.7376	2.7571	4.6537	4.1695	0.9986	0.9995
H8	1.0849	2.1574	3.4685	3.9514	3.4643	2.1576	5.3493		1.7419	2.4544	2.4982	4.2946	3.8011	4.1359	3.7936	4.2906	2.4989	2.4569	5.8976	5.5636
H9	1.0877	2.1480	2.8140	3.3803	2.8047	2.1471	4.5315	1.7419		3.0392	2.4578	3.8035	2.6596	4.0088	2.6455	3.7928	2.4590	3.0393	5.1640	4.4542
H10	2.1466	1.0876	2.1471	2.8172	3.3566	2.8043	4.1274	2.4544	3.0392		1.7400	2.4620	3.0416	2.6165	4.0224	4.1709	3.7934	2.6483	4.7736	4.6348
H11	2.1576	1.0847	2.1539	3.4687	3.9226	3.4623	4.5854	2.4982	2.4578	1.7400		2.4997	2.4578	3.7606	4.1516	4.9518	4.2890	3.7926	5.4308	4.7538
H12	3.4711	2.1631	1.0833	2.1414	3.4478	3.9294	2.6406	4.2946	3.8035	2.4620	2.4997		1.7428	2.4369	3.7699	4.2689	4.9557	4.1644	3.5586	2.9784
H13	2.8120	2.1498	1.0893	2.1412	2.7897	3.3581	2.6681	3.8011	2.6596	3.0416	2.4578	1.7428		3.0234	2.6222	3.7755	4.1684	4.0280	3.5992	2.4805
H14	3.3317	2.7729	2.1268	1.0875	2.1341	2.7773	2.0495	4.1359	4.0088	2.6165	3.7606	2.4369	3.0234		3.0283	2.4548	3.7658	2.6167	2.3503	2.8985
H15	2.8027	3.3461	2.7876	2.1448	1.0889	2.1514	2.7376	3.7936	2.6455	4.0224	4.1516	3.7699	2.6222	3.0283		1.7439	2.4652	3.0439	3.0313	2.5557
H16	3.4657	3.9279	3.4532	2.1545	1.0863	2.1594	2.7571	4.2906	3.7928	4.1709	4.9518	4.2689	3.7755	2.4548	1.7439		2.4925	2.4632	2.5592	3.0816
H17	2.1588	3.4633	3.9322	3.4761	2.1565	1.0848	4.6537	2.4989	2.4590	3.7934	4.2890	4.9557	4.1684	3.7658	2.4652	2.4925		1.7404	4.8303	4.8236
H18	2.1471	2.8029	3.3573	2.8181	2.1486	1.0877	4.1695	2.4569	3.0393	2.6483	3.7926	4.1644	4.0280	2.6167	3.0439	2.4632	1.7404		4.3518	4.6744
H19	4.9022	4.5582	3.3203	2.0394	2.7213	4.1414	0.9986	5.8976	5.1640	4.7736	5.4308	3.5586	3.5992	2.3503	3.0313	2.5592	4.8303	4.3518		1.6073
H20	4.4872	4.0924	2.6732	2.0371	2.7390	4.1391	0.9995	5.5636	4.4542	4.6348	4.7538	2.9784	2.4805	2.8985	2.5557	3.0816	4.8236	4.6744	1.6073

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.770	C1	C2	H10	109.170
C1	C2	H11	110.214	C1	C6	C5	111.349
C1	C6	H17	110.310	C1	C6	H18	109.219
C2	C1	C6	111.235	C2	C1	H8	110.188
C2	C1	H9	109.276	C2	C3	C4	112.132
C2	C3	H12	110.711	C2	C3	H13	109.300
C3	C2	H10	109.189	C3	C2	H11	109.891
C3	C4	C5	110.540	C3	C4	N7	109.616
C3	C4	H14	107.731	C4	C3	H12	109.112
C4	C3	H13	108.741	C4	C5	C6	112.179
C4	C5	H15	108.676	C4	C5	H16	109.580
C4	N7	H19	111.082	C4	N7	H20	110.830
C5	C4	N7	114.209	C5	C4	H14	107.919
C5	C6	H17	110.078	C5	C6	H18	109.280
C6	C1	H8	110.209	C6	C1	H9	109.218
C6	C5	H15	109.432	C6	C5	H16	110.214
N7	C4	H14	106.543	H8	C1	H9	106.596
H10	C2	H11	106.455	H12	C3	H13	106.676
H15	C5	H16	106.591	H17	C6	H18	106.474
H19	N7	H20	107.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.210
3	C	-0.194
4	C	0.027
5	C	-0.195
6	C	-0.212
7	N	-0.386
8	H	0.112
9	H	0.088
10	H	0.091
11	H	0.112
12	H	0.120
13	H	0.081
14	H	0.107
15	H	0.081
16	H	0.100
17	H	0.111
18	H	0.091
19	H	0.136
20	H	0.134

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

	x	y	z	Total
	0.528	1.038	0.433	1.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.225	-3.760	-1.485
y	-3.760	-46.692	-0.696
z	-1.485	-0.696	-44.479

Traceless
	x	y	z
x	-2.640	-3.760	-1.485
y	-3.760	-0.340	-0.696
z	-1.485	-0.696	2.980

Polar
3z²-r²	5.959
x²-y²	-1.533
xy	-3.760
xz	-1.485
yz	-0.696

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

	x	y	z
x	11.627	-0.128	-0.099
y	-0.128	10.742	-0.061
z	-0.099	-0.061	9.601

<r²> (average value of r²) Å²

<r²>	231.588
(<r²>)^1/2	15.218

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)