CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-249.360508
Energy at 298.15K	-249.374090
HF Energy	-248.799569
Nuclear repulsion energy	251.932704

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3241	4.04
2	A	3173	3019	60.29
3	A	3151	2998	4.50
4	A	3115	2963	22.62
5	A	3098	2947	21.85
6	A	2983	2838	59.02
7	A	1752	1667	16.96
8	A	1608	1529	1.65
9	A	1592	1514	5.47
10	A	1442	1372	22.32
11	A	1377	1310	0.12
12	A	1366	1300	0.37
13	A	1290	1227	2.71
14	A	1239	1179	0.17
15	A	1120	1066	4.01
16	A	1048	997	0.12
17	A	1000	951	5.71
18	A	899	855	8.80
19	A	865	823	1.46
20	A	833	793	151.07
21	A	785	747	1.79
22	A	548	522	2.25
23	A	465	443	15.06
24	A	181	173	1.31
25	A	3505	3334	0.75
26	A	3158	3004	6.31
27	A	3139	2986	10.50
28	A	3102	2951	38.84
29	A	3095	2944	14.44
30	A	1586	1509	2.44
31	A	1578	1501	0.71
32	A	1447	1377	1.35
33	A	1382	1315	0.52
34	A	1353	1287	0.69
35	A	1333	1268	2.37
36	A	1265	1203	0.10
37	A	1236	1176	1.70
38	A	1047	996	0.05
39	A	1018	968	0.38
40	A	935	890	3.23
41	A	844	803	0.02
42	A	648	617	0.08
43	A	352	335	14.25
44	A	255	243	43.24
45	A	48	46	0.18

Unscaled Zero Point Vibrational Energy (zpe) 35330.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 33609.4 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 MP2/3-21G*

A	B	C
0.20836	0.09805	0.07330

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.095	1.875	0.000
C2	0.000	0.866	0.000
H3	1.020	1.293	0.000
H4	-1.040	2.471	0.833
H5	-1.040	2.471	-0.833
C6	0.696	-1.357	0.791
C7	0.696	-1.357	-0.791
C8	-0.134	-0.098	-1.205
C9	-0.134	-0.098	1.205
H10	0.259	-2.274	-1.195
H11	0.259	-2.274	1.195
H12	1.721	-1.273	1.165
H13	1.721	-1.273	-1.165
H14	-1.199	-0.342	-1.287
H15	-1.199	-0.342	1.287
H16	0.209	0.341	-2.148
H17	0.209	0.341	2.148

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4891	2.1937	1.0253	1.0253	3.7784	3.7784	2.5040	2.5040	4.5254	4.5254	4.3821	4.3821	2.5657	2.5657	2.9443	2.9443
C2	1.4891		1.1059	2.0856	2.0856	2.4596	2.4596	1.5489	1.5489	3.3701	3.3701	2.9830	2.9830	2.1338	2.1338	2.2214	2.2214
H3	2.1937	1.1059		2.5147	2.5147	2.7843	2.7843	2.1722	2.1722	3.8388	3.8388	2.9047	2.9047	3.0419	3.0419	2.4861	2.4861
H4	1.0253	2.0856	2.5147		1.6655	4.2027	4.5052	3.4018	2.7495	5.3211	4.9330	4.6641	5.0632	3.5256	2.8534	3.8707	2.7975
H5	1.0253	2.0856	2.5147	1.6655		4.5052	4.2027	2.7495	3.4018	4.9330	5.3211	5.0632	4.6641	2.8534	3.5256	2.7975	3.8707
C6	3.7784	2.4596	2.7843	4.2027	4.5052		1.5815	2.5004	1.5627	2.2308	1.0941	1.0950	2.2102	2.9894	2.2056	3.4288	2.2274
C7	3.7784	2.4596	2.7843	4.5052	4.2027	1.5815		1.5627	2.5004	1.0941	2.2308	2.2102	1.0950	2.2056	2.9894	2.2274	3.4288
C8	2.5040	1.5489	2.1722	3.4018	2.7495	2.5004	1.5627		2.4090	2.2112	3.2629	3.2307	2.1961	1.0956	2.7208	1.0958	3.3988
C9	2.5040	1.5489	2.1722	2.7495	3.4018	1.5627	2.5004	2.4090		3.2629	2.2112	2.1961	3.2307	2.7208	1.0956	3.3988	1.0958
H10	4.5254	3.3701	3.8388	5.3211	4.9330	2.2308	1.0941	2.2112	3.2629		2.3897	2.9517	1.7727	2.4222	3.4670	2.7841	4.2449
H11	4.5254	3.3701	3.8388	4.9330	5.3211	1.0941	2.2308	3.2629	2.2112	2.3897		1.7727	2.9517	3.4670	2.4222	4.2449	2.7841
H12	4.3821	2.9830	2.9047	4.6641	5.0632	1.0950	2.2102	3.2307	2.1961	2.9517	1.7727		2.3307	3.9255	3.0673	3.9843	2.4207
H13	4.3821	2.9830	2.9047	5.0632	4.6641	2.2102	1.0950	2.1961	3.2307	1.7727	2.9517	2.3307		3.0673	3.9255	2.4207	3.9843
H14	2.5657	2.1338	3.0419	3.5256	2.8534	2.9894	2.2056	1.0956	2.7208	2.4222	3.4670	3.9255	3.0673		2.5746	1.7854	3.7749
H15	2.5657	2.1338	3.0419	2.8534	3.5256	2.2056	2.9894	2.7208	1.0956	3.4670	2.4222	3.0673	3.9255	2.5746		3.7749	1.7854
H16	2.9443	2.2214	2.4861	3.8707	2.7975	3.4288	2.2274	1.0958	3.3988	2.7841	4.2449	3.9843	2.4207	1.7854	3.7749		4.2967
H17	2.9443	2.2214	2.4861	2.7975	3.8707	2.2274	3.4288	3.3988	1.0958	4.2449	2.7841	2.4207	3.9843	3.7749	1.7854	4.2967

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.617	N1	C2	C8	111.011
N1	C2	C9	111.011	C2	N1	H4	110.744
C2	N1	H5	110.744	C2	C8	C7	104.458
C2	C8	H14	106.320	C2	C8	H16	113.159
C2	C9	C6	104.458	C2	C9	H15	106.320
C2	C9	H17	113.159	H3	C2	C8	108.669
H3	C2	C9	108.669	H4	N1	H5	108.634
C6	C7	C8	105.354	C6	C7	H10	111.677
C6	C7	H13	110.004	C6	C9	H15	110.915
C6	C9	H17	112.643	C7	C6	C9	105.354
C7	C6	H11	111.677	C7	C6	H12	110.004
C7	C8	H14	110.915	C7	C8	H16	112.643
C8	C2	C9	102.097	C8	C7	H10	111.450
C8	C7	H13	110.201	C9	C6	H11	111.450
C9	C6	H12	110.201	H10	C7	H13	108.154
H11	C6	H12	108.154	H14	C8	H16	109.122
H15	C9	H17	109.122

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)