CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-250.233019
Energy at 298.15K	-250.246914
Nuclear repulsion energy	255.414737

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	3735	3378	1.70
2	A	3248	2938	168.70
3	A	3223	2914	36.87
4	A	3207	2900	24.61
5	A	3186	2882	61.46
6	A	3084	2789	83.30
7	A	1855	1677	43.61
8	A	1662	1503	2.04
9	A	1635	1479	3.62
10	A	1552	1403	22.03
11	A	1467	1327	0.64
12	A	1438	1300	0.37
13	A	1360	1230	1.78
14	A	1317	1191	5.39
15	A	1204	1089	20.61
16	A	1124	1017	1.81
17	A	1071	969	23.50
18	A	987	892	89.38
19	A	950	859	16.16
20	A	926	837	22.77
21	A	817	738	0.45
22	A	576	521	3.28
23	A	496	449	10.44
24	A	196	177	1.21
25	A	3804	3440	0.07
26	A	3228	2919	8.70
27	A	3209	2902	69.92
28	A	3188	2883	81.93
29	A	3179	2876	9.68
30	A	1634	1478	2.14
31	A	1619	1465	0.10
32	A	1534	1387	2.32
33	A	1467	1327	0.07
34	A	1429	1292	0.11
35	A	1394	1260	0.82
36	A	1337	1209	0.01
37	A	1314	1189	0.79
38	A	1120	1013	0.00
39	A	1061	959	0.01
40	A	1009	912	3.19
41	A	885	800	0.01
42	A	678	613	0.00
43	A	374	338	11.66
44	A	263	238	40.79
45	A	43	39	0.15

Unscaled Zero Point Vibrational Energy (zpe) 37040.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33499.5 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
0.21408	0.10068	0.07512

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.003	1.899	0.000
C2	0.000	0.847	0.000
H3	1.019	1.248	0.000
H4	-0.897	2.485	0.802
H5	-0.897	2.485	-0.802
C6	0.646	-1.355	0.777
C7	0.646	-1.355	-0.777
C8	-0.143	-0.100	-1.190
C9	-0.143	-0.100	1.190
H10	0.206	-2.257	-1.187
H11	0.206	-2.257	1.187
H12	1.662	-1.309	1.154
H13	1.662	-1.309	-1.154
H14	-1.197	-0.328	-1.315
H15	-1.197	-0.328	1.315
H16	0.210	0.330	-2.123
H17	0.210	0.330	2.123

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4534	2.1237	0.9995	0.9995	3.7293	3.7293	2.4805	2.4805	4.4877	4.4877	4.3268	4.3268	2.5933	2.5933	2.9050	2.9050
C2	1.4534		1.0949	2.0328	2.0328	2.4225	2.4225	1.5278	1.5278	3.3294	3.3294	2.9565	2.9565	2.1315	2.1315	2.1952	2.1952
H3	2.1237	1.0949		2.4173	2.4173	2.7423	2.7423	2.1411	2.1411	3.7889	3.7889	2.8783	2.8783	3.0207	3.0207	2.4507	2.4507
H4	0.9995	2.0328	2.4173		1.6045	4.1386	4.4295	3.3503	2.7212	5.2594	4.8840	4.5898	4.9769	3.5339	2.8752	3.7984	2.7595
H5	0.9995	2.0328	2.4173	1.6045		4.4295	4.1386	2.7212	3.3503	4.8840	5.2594	4.9769	4.5898	2.8752	3.5339	2.7595	3.7984
C6	3.7293	2.4225	2.7423	4.1386	4.4295		1.5531	2.4625	1.5384	2.2047	1.0839	1.0851	2.1822	2.9711	2.1775	3.3820	2.2006
C7	3.7293	2.4225	2.7423	4.4295	4.1386	1.5531		1.5384	2.4625	1.0839	2.2047	2.1822	1.0851	2.1775	2.9711	2.2006	3.3820
C8	2.4805	1.5278	2.1411	3.3503	2.7212	2.4625	1.5384		2.3804	2.1847	3.2283	3.1956	2.1721	1.0859	2.7279	1.0861	3.3597
C9	2.4805	1.5278	2.1411	2.7212	3.3503	1.5384	2.4625	2.3804		3.2283	2.1847	2.1721	3.1956	2.7279	1.0859	3.3597	1.0861
H10	4.4877	3.3294	3.7889	5.2594	4.8840	2.2047	1.0839	2.1847	3.2283		2.3731	2.9149	1.7377	2.3890	3.4570	2.7513	4.2007
H11	4.4877	3.3294	3.7889	4.8840	5.2594	1.0839	2.2047	3.2283	2.1847	2.3731		1.7377	2.9149	3.4570	2.3890	4.2007	2.7513
H12	4.3268	2.9565	2.8783	4.5898	4.9769	1.0851	2.1822	3.1956	2.1721	2.9149	1.7377		2.3081	3.9032	3.0269	3.9414	2.3945
H13	4.3268	2.9565	2.8783	4.9769	4.5898	2.1822	1.0851	2.1721	3.1956	1.7377	2.9149	2.3081		3.0269	3.9032	2.3945	3.9414
H14	2.5933	2.1315	3.0207	3.5339	2.8752	2.9711	2.1775	1.0859	2.7279	2.3890	3.4570	3.9032	3.0269		2.6309	1.7503	3.7730
H15	2.5933	2.1315	3.0207	2.8752	3.5339	2.1775	2.9711	2.7279	1.0859	3.4570	2.3890	3.0269	3.9032	2.6309		3.7730	1.7503
H16	2.9050	2.1952	2.4507	3.7984	2.7595	3.3820	2.2006	1.0861	3.3597	2.7513	4.2007	3.9414	2.3945	1.7503	3.7730		4.2463
H17	2.9050	2.1952	2.4507	2.7595	3.7984	2.2006	3.3820	3.3597	1.0861	4.2007	2.7513	2.3945	3.9414	3.7730	1.7503	4.2463

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.133	N1	C2	C8	112.596
N1	C2	C9	112.596	C2	N1	H4	110.577
C2	N1	H5	110.577	C2	C8	C7	104.381
C2	C8	H14	108.086	C2	C8	H16	113.157
C2	C9	C6	104.381	C2	C9	H15	108.086
C2	C9	H17	113.157	H3	C2	C8	108.314
H3	C2	C9	108.314	H4	N1	H5	106.771
C6	C7	C8	105.596	C6	C7	H10	112.224
C6	C7	H13	110.356	C6	C9	H15	110.963
C6	C9	H17	112.819	C7	C6	C9	105.596
C7	C6	H11	112.224	C7	C6	H12	110.356
C7	C8	H14	110.963	C7	C8	H16	112.819
C8	C2	C9	102.339	C8	C7	H10	111.665
C8	C7	H13	110.587	C9	C6	H11	111.665
C9	C6	H12	110.587	H10	C7	H13	106.483
H11	C6	H12	106.483	H14	C8	H16	107.385
H15	C9	H17	107.385

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	N	-0.841	-1.132	-1.131
2	C	-0.008	0.581	0.544
3	H	0.174	-0.123	-0.089
4	H	0.329	0.385	0.389
5	H	0.329	0.385	0.389
6	C	-0.424	-0.014	-0.079
7	C	-0.424	-0.014	-0.079
8	C	-0.419	-0.023	-0.076
9	C	-0.419	-0.023	-0.076
10	H	0.216	-0.000	0.029
11	H	0.216	-0.000	0.029
12	H	0.209	-0.007	0.023
13	H	0.209	-0.007	0.023
14	H	0.221	0.016	0.047
15	H	0.221	0.016	0.047
16	H	0.205	-0.019	0.005
17	H	0.205	-0.019	0.005

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

	x	y	z	Total
	1.169	0.698	0.000	1.361
CHELPG
AIM
ESP	1.169	0.684	0.000	1.355

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.694	1.785	0.000
y	1.785	-35.775	0.000
z	0.000	0.000	-38.478

Traceless
	x	y	z
x	-5.568	1.785	0.000
y	1.785	4.811	0.000
z	0.000	0.000	0.757

Polar
3z²-r²	1.514
x²-y²	-6.919
xy	1.785
xz	0.000
yz	0.000

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

	x	y	z
x	7.882	-0.649	0.000
y	-0.649	8.998	0.000
z	0.000	0.000	8.731

<r²> (average value of r²) Å²

<r²>	170.976
(<r²>)^1/2	13.076

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

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 C5H11N (Cyclopentanamine)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)