CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-251.999298
Energy at 298.15K	-252.012783
HF Energy	-251.999298
Nuclear repulsion energy	254.386279

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3364	1.10
2	A'	3093	2990	85.94
3	A'	3069	2967	18.38
4	A'	3050	2948	38.57
5	A'	3031	2930	32.92
6	A'	2911	2814	65.46
7	A'	1657	1602	25.34
8	A'	1524	1473	2.49
9	A'	1503	1452	4.09
10	A'	1403	1356	20.51
11	A'	1336	1292	0.44
12	A'	1312	1268	0.36
13	A'	1241	1199	1.44
14	A'	1201	1161	1.77
15	A'	1109	1072	12.11
16	A'	1042	1007	0.36
17	A'	986	953	10.00
18	A'	899	869	22.12
19	A'	879	850	18.23
20	A'	855	826	80.70
21	A'	762	737	0.56
22	A'	538	520	3.17
23	A'	463	447	8.98
24	A'	177	171	0.88
25	A"	3553	3435	0.07
26	A"	3074	2972	6.81
27	A"	3060	2958	52.67
28	A"	3036	2935	16.14
29	A"	3026	2926	34.48
30	A"	1500	1450	2.90
31	A"	1492	1442	0.20
32	A"	1392	1346	1.29
33	A"	1336	1291	0.13
34	A"	1307	1263	0.38
35	A"	1282	1239	0.72
36	A"	1225	1184	0.24
37	A"	1201	1161	0.51
38	A"	1033	998	0.09
39	A"	985	953	0.05
40	A"	942	911	3.02
41	A"	819	792	0.00
42	A"	637	615	0.01
43	A"	354	342	8.34
44	A"	228	220	28.61
45	A"	35	33	0.12

Unscaled Zero Point Vibrational Energy (zpe) 34517.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 33367.8 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.21261	0.09994	0.07457

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.141	2.152	0.000
C2	0.449	0.723	0.000
H3	1.532	0.522	0.000
H4	0.539	2.608	0.813
H5	0.539	2.608	-0.813
C6	-0.168	-1.498	0.779
C7	-0.168	-1.498	-0.779
C8	-0.168	-0.013	-1.194
C9	-0.168	-0.013	1.194
H10	-1.026	-2.029	-1.190
H11	-1.026	-2.029	1.190
H12	0.721	-2.002	1.157
H13	0.721	-2.002	-1.157
H14	-1.188	0.357	-1.322
H15	-1.188	0.357	1.322
H16	0.366	0.166	-2.129
H17	0.366	0.166	2.129

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4625	2.1431	1.0132	1.0132	3.7449	3.7449	2.4917	2.4917	4.5011	4.5011	4.3516	4.3516	2.5956	2.5956	2.9204	2.9204
C2	1.4625		1.1018	2.0550	2.0550	2.4325	2.4325	1.5321	1.5321	3.3410	3.3410	2.9729	2.9729	2.1358	2.1358	2.2020	2.2020
H3	2.1431	1.1018		2.4491	2.4491	2.7531	2.7531	2.1458	2.1458	3.8039	3.8039	2.8931	2.8931	3.0293	3.0293	2.4536	2.4536
H4	1.0132	2.0550	2.4491		1.6259	4.1661	4.4596	3.3756	2.7408	5.2875	4.9080	4.6266	5.0167	3.5505	2.8821	3.8272	2.7794
H5	1.0132	2.0550	2.4491	1.6259		4.4596	4.1661	2.7408	3.3756	4.9080	5.2875	5.0167	4.6266	2.8821	3.5505	2.7794	3.8272
C6	3.7449	2.4325	2.7531	4.1661	4.4596		1.5574	2.4692	1.5420	2.2122	1.0894	1.0906	2.1893	2.9822	2.1852	3.3921	2.2081
C7	3.7449	2.4325	2.7531	4.4596	4.1661	1.5574		1.5420	2.4692	1.0894	2.2122	2.1893	1.0906	2.1852	2.9822	2.2081	3.3921
C8	2.4917	1.5321	2.1458	3.3756	2.7408	2.4692	1.5420		2.3881	2.1910	3.2380	3.2058	2.1799	1.0922	2.7401	1.0914	3.3703
C9	2.4917	1.5321	2.1458	2.7408	3.3756	1.5420	2.4692	2.3881		3.2380	2.1910	2.1799	3.2058	2.7401	1.0922	3.3703	1.0914
H10	4.5011	3.3410	3.8039	5.2875	4.9080	2.2122	1.0894	2.1910	3.2380		2.3801	2.9261	1.7478	2.3950	3.4684	2.7631	4.2153
H11	4.5011	3.3410	3.8039	4.9080	5.2875	1.0894	2.2122	3.2380	2.1910	2.3801		1.7478	2.9261	3.4684	2.3950	4.2153	2.7631
H12	4.3516	2.9729	2.8931	4.6266	5.0167	1.0906	2.1893	3.2058	2.1799	2.9261	1.7478		2.3139	3.9190	3.0397	3.9527	2.4025
H13	4.3516	2.9729	2.8931	5.0167	4.6266	2.1893	1.0906	2.1799	3.2058	1.7478	2.9261	2.3139		3.0397	3.9190	2.4025	3.9527
H14	2.5956	2.1358	3.0293	3.5505	2.8821	2.9822	2.1852	1.0922	2.7401	2.3950	3.4684	3.9190	3.0397		2.6444	1.7612	3.7896
H15	2.5956	2.1358	3.0293	2.8821	3.5505	2.1852	2.9822	2.7401	1.0922	3.4684	2.3950	3.0397	3.9190	2.6444		3.7896	1.7612
H16	2.9204	2.2020	2.4536	3.8272	2.7794	3.3921	2.2081	1.0914	3.3703	2.7631	4.2153	3.9527	2.4025	1.7612	3.7896		4.2577
H17	2.9204	2.2020	2.4536	2.7794	3.8272	2.2081	3.3921	3.3703	1.0914	4.2153	2.7631	2.4025	3.9527	3.7896	1.7612	4.2577

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.636	N1	C2	C8	112.599
N1	C2	C9	112.599	C2	N1	H4	110.908
C2	N1	H5	110.908	C2	C8	C7	104.613
C2	C8	H14	107.768	C2	C8	H16	113.070
C2	C9	C6	104.613	C2	C9	H15	107.768
C2	C9	H17	113.070	H3	C2	C8	107.995
H3	C2	C9	107.995	H4	N1	H5	106.719
C6	C7	C8	105.625	C6	C7	H10	112.185
C6	C7	H13	110.293	C6	C9	H15	110.951
C6	C9	H17	112.844	C7	C6	C9	105.625
C7	C6	H11	112.185	C7	C6	H12	110.293
C7	C8	H14	110.951	C7	C8	H16	112.844
C8	C2	C9	102.397	C8	C7	H10	111.581
C8	C7	H13	110.624	C9	C6	H11	111.581
C9	C6	H12	110.624	H10	C7	H13	106.599
H11	C6	H12	106.599	H14	C8	H16	107.523
H15	C9	H17	107.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.323
2	C	0.044
3	H	0.057
4	H	0.122
5	H	0.122
6	C	-0.189
7	C	-0.189
8	C	-0.156
9	C	-0.156
10	H	0.091
11	H	0.091
12	H	0.085
13	H	0.085
14	H	0.076
15	H	0.076
16	H	0.082
17	H	0.082

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

	x	y	z	Total
	1.195	0.024	0.000	1.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.314	3.428	0.001
y	3.428	-39.118	-0.001
z	0.001	-0.001	-38.628

Traceless
	x	y	z
x	-0.441	3.428	0.001
y	3.428	-0.147	-0.001
z	0.001	-0.001	0.588

Polar
3z²-r²	1.175
x²-y²	-0.196
xy	3.428
xz	0.001
yz	-0.001

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

	x	y	z
x	8.606	0.302	-0.000
y	0.302	10.740	0.000
z	-0.000	0.000	9.892

<r²> (average value of r²) Å²

<r²>	172.127
(<r²>)^1/2	13.120

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYPultrafine/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 C5H11N (Cyclopentanamine)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)