CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-251.923790
Energy at 298.15K	-251.937282
Nuclear repulsion energy	253.894845

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3357	1.56
2	A	3104	2995	81.19
3	A	3080	2973	14.55
4	A	3056	2949	36.55
5	A	3038	2932	31.85
6	A	2907	2805	67.82
7	A	1655	1597	22.03
8	A	1522	1468	1.39
9	A	1500	1447	2.54
10	A	1405	1356	18.50
11	A	1336	1289	2.37
12	A	1310	1264	0.32
13	A	1241	1197	1.82
14	A	1199	1157	2.44
15	A	1118	1079	9.78
16	A	1048	1012	0.14
17	A	986	952	12.89
18	A	904	872	37.20
19	A	885	854	23.47
20	A	864	834	55.76
21	A	761	734	0.80
22	A	537	518	2.66
23	A	460	444	9.08
24	A	179	173	0.98
25	A	3553	3429	0.01
26	A	3086	2978	7.06
27	A	3071	2964	41.99
28	A	3043	2936	22.87
29	A	3034	2928	31.05
30	A	1496	1444	0.78
31	A	1487	1435	0.05
32	A	1395	1346	3.10
33	A	1333	1287	0.01
34	A	1303	1257	0.30
35	A	1281	1236	0.98
36	A	1225	1182	0.01
37	A	1199	1157	0.34
38	A	1034	998	0.03
39	A	981	946	0.02
40	A	945	912	2.15
41	A	818	789	0.00
42	A	633	611	0.03
43	A	352	340	9.73
44	A	234	226	27.62
45	A	47	45	0.04

Unscaled Zero Point Vibrational Energy (zpe) 34561.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33351.8 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 B3LYP/6-31G(2df,p)

A	B	C
0.21167	0.09965	0.07438

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.025	1.898	0.000
C2	0.000	0.854	0.000
H3	1.030	1.260	0.000
H4	-0.903	2.500	0.810
H5	-0.903	2.500	-0.810
C6	0.651	-1.361	0.780
C7	0.651	-1.361	-0.780
C8	-0.138	-0.099	-1.196
C9	-0.138	-0.099	1.196
H10	0.206	-2.269	-1.195
H11	0.206	-2.269	1.195
H12	1.677	-1.317	1.160
H13	1.677	-1.317	-1.160
H14	-1.203	-0.326	-1.322
H15	-1.203	-0.326	1.322
H16	0.218	0.336	-2.136
H17	0.218	0.336	2.136

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4633	2.1521	1.0165	1.0165	3.7465	3.7465	2.4915	2.4915	4.5063	4.5063	4.3570	4.3570	2.5930	2.5930	2.9239	2.9239
C2	1.4633		1.1069	2.0447	2.0447	2.4365	2.4365	1.5355	1.5355	3.3500	3.3500	2.9783	2.9783	2.1414	2.1414	2.2088	2.2088
H3	2.1521	1.1069		2.4355	2.4355	2.7600	2.7600	2.1540	2.1540	3.8155	3.8155	2.8987	2.8987	3.0407	3.0407	2.4651	2.4651
H4	1.0165	2.0447	2.4355		1.6205	4.1614	4.4549	3.3713	2.7367	5.2905	4.9109	4.6203	5.0105	3.5522	2.8870	3.8237	2.7745
H5	1.0165	2.0447	2.4355	1.6205		4.4549	4.1614	2.7367	3.3713	4.9109	5.2905	5.0105	4.6203	2.8870	3.5522	2.7745	3.8237
C6	3.7465	2.4365	2.7600	4.1614	4.4549		1.5604	2.4733	1.5444	2.2190	1.0934	1.0946	2.1948	2.9875	2.1910	3.4013	2.2142
C7	3.7465	2.4365	2.7600	4.4549	4.1614	1.5604		1.5444	2.4733	1.0934	2.2190	2.1948	1.0946	2.1910	2.9875	2.2142	3.4013
C8	2.4915	1.5355	2.1540	3.3713	2.7367	2.4733	1.5444		2.3918	2.1966	3.2466	3.2130	2.1855	1.0965	2.7430	1.0950	3.3790
C9	2.4915	1.5355	2.1540	2.7367	3.3713	1.5444	2.4733	2.3918		3.2466	2.1966	2.1855	3.2130	2.7430	1.0965	3.3790	1.0950
H10	4.5063	3.3500	3.8155	5.2905	4.9109	2.2190	1.0934	2.1966	3.2466		2.3895	2.9349	1.7526	2.4033	3.4773	2.7694	4.2282
H11	4.5063	3.3500	3.8155	4.9109	5.2905	1.0934	2.2190	3.2466	2.1966	2.3895		1.7526	2.9349	3.4773	2.4033	4.2282	2.7694
H12	4.3570	2.9783	2.8987	4.6203	5.0105	1.0946	2.1948	3.2130	2.1855	2.9349	1.7526		2.3192	3.9283	3.0499	3.9651	2.4112
H13	4.3570	2.9783	2.8987	5.0105	4.6203	2.1948	1.0946	2.1855	3.2130	1.7526	2.9349	2.3192		3.0499	3.9283	2.4112	3.9651
H14	2.5930	2.1414	3.0407	3.5522	2.8870	2.9875	2.1910	1.0965	2.7430	2.4033	3.4773	3.9283	3.0499		2.6431	1.7660	3.7961
H15	2.5930	2.1414	3.0407	2.8870	3.5522	2.1910	2.9875	2.7430	1.0965	3.4773	2.4033	3.0499	3.9283	2.6431		3.7961	1.7660
H16	2.9239	2.2088	2.4651	3.8237	2.7745	3.4013	2.2142	1.0950	3.3790	2.7694	4.2282	3.9651	2.4112	1.7660	3.7961		4.2722
H17	2.9239	2.2088	2.4651	2.7745	3.8237	2.2142	3.4013	3.3790	1.0950	4.2282	2.7694	2.4112	3.9651	3.7961	1.7660	4.2722

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.983	N1	C2	C8	112.345
N1	C2	C9	112.345	C2	N1	H4	109.766
C2	N1	H5	109.766	C2	C8	C7	104.573
C2	C8	H14	107.730	C2	C8	H16	113.149
C2	C9	C6	104.573	C2	C9	H15	107.730
C2	C9	H17	113.149	H3	C2	C8	108.109
H3	C2	C9	108.109	H4	N1	H5	105.703
C6	C7	C8	105.615	C6	C7	H10	112.281
C6	C7	H13	110.279	C6	C9	H15	110.990
C6	C9	H17	112.942	C7	C6	C9	105.615
C7	C6	H11	112.281	C7	C6	H12	110.279
C7	C8	H14	110.990	C7	C8	H16	112.942
C8	C2	C9	102.307	C8	C7	H10	111.624
C8	C7	H13	110.658	C9	C6	H11	111.624
C9	C6	H12	110.658	H10	C7	H13	106.453
H11	C6	H12	106.453	H14	C8	H16	107.385
H15	C9	H17	107.385

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.525
2	C	0.058
3	H	0.047
4	H	0.221
5	H	0.221
6	C	-0.203
7	C	-0.203
8	C	-0.189
9	C	-0.189
10	H	0.097
11	H	0.097
12	H	0.096
13	H	0.096
14	H	0.105
15	H	0.105
16	H	0.083
17	H	0.083

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

	x	y	z	Total
	0.969	0.635	0.000	1.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.440	1.381	0.000
y	1.381	-35.278	0.000
z	0.000	0.000	-37.823

Traceless
	x	y	z
x	-4.890	1.381	0.000
y	1.381	4.354	0.000
z	0.000	0.000	0.536

Polar
3z²-r²	1.072
x²-y²	-6.163
xy	1.381
xz	0.000
yz	0.000

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

	x	y	z
x	8.040	-0.743	0.000
y	-0.743	9.449	0.000
z	0.000	0.000	8.941

<r²> (average value of r²) Å²

<r²>	172.060
(<r²>)^1/2	13.117

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)