CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-251.735577
Energy at 298.15K
HF Energy	-251.735577
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3304	8.47
2	A'	3064	3004	104.57
3	A'	3040	2981	17.45
4	A'	3012	2953	42.23
5	A'	2996	2937	41.27
6	A'	2851	2796	87.34
7	A'	1669	1636	22.16
8	A'	1523	1493	1.26
9	A'	1501	1472	2.77
10	A'	1395	1368	19.13
11	A'	1323	1297	1.92
12	A'	1300	1275	0.69
13	A'	1231	1207	1.89
14	A'	1188	1165	2.09
15	A'	1097	1076	7.24
16	A'	1034	1014	0.07
17	A'	983	963	20.14
18	A'	904	886	77.06
19	A'	878	860	23.45
20	A'	859	842	16.51
21	A'	755	741	1.20
22	A'	530	519	2.67
23	A'	462	453	10.66
24	A'	180	177	1.14
25	A"	3460	3392	2.04
26	A"	3046	2987	8.37
27	A"	3032	2972	47.20
28	A"	2998	2940	36.71
29	A"	2992	2933	36.92
30	A"	1496	1466	0.83
31	A"	1486	1457	0.04
32	A"	1383	1356	3.24
33	A"	1320	1294	0.02
34	A"	1288	1263	0.33
35	A"	1272	1247	1.50
36	A"	1215	1191	0.00
37	A"	1186	1163	0.50
38	A"	1026	1006	0.01
39	A"	972	953	0.05
40	A"	935	916	2.66
41	A"	812	796	0.00
42	A"	623	610	0.05
43	A"	349	342	12.37
44	A"	245	240	34.53
45	A"	25i	25i	0.09

Unscaled Zero Point Vibrational Energy (zpe) 34126.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 33457.6 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 B97D3/6-31G*

A	B	C
0.21068	0.09924	0.07415

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.147	2.158	0.000
C2	0.457	0.721	0.000
H3	1.549	0.506	0.000
H4	0.593	2.592	0.813
H5	0.593	2.592	-0.813
C6	-0.174	-1.500	0.782
C7	-0.174	-1.500	-0.782
C8	-0.174	-0.010	-1.197
C9	-0.174	-0.010	1.197
H10	-1.039	-2.036	-1.199
H11	-1.039	-2.036	1.199
H12	0.725	-2.007	1.163
H13	0.725	-2.007	-1.163
H14	-1.203	0.368	-1.312
H15	-1.203	0.368	1.312
H16	0.355	0.174	-2.144
H17	0.355	0.174	2.144

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4700	2.1671	1.0239	1.0239	3.7547	3.7547	2.4970	2.4970	4.5201	4.5201	4.3628	4.3628	2.5972	2.5972	2.9286	2.9286
C2	1.4700		1.1131	2.0444	2.0444	2.4383	2.4383	1.5381	1.5381	3.3579	3.3579	2.9778	2.9778	2.1446	2.1446	2.2151	2.2151
H3	2.1671	1.1131		2.4348	2.4348	2.7581	2.7581	2.1608	2.1608	3.8202	3.8202	2.8891	2.8891	3.0515	3.0515	2.4763	2.4763
H4	1.0239	2.0444	2.4348		1.6267	4.1635	4.4587	3.3761	2.7393	5.3033	4.9220	4.6140	5.0073	3.5614	2.9012	3.8274	2.7701
H5	1.0239	2.0444	2.4348	1.6267		4.4587	4.1635	2.7393	3.3761	4.9220	5.3033	5.0073	4.6140	2.9012	3.5614	2.7701	3.8274
C6	3.7547	2.4383	2.7581	4.1635	4.4587		1.5642	2.4777	1.5473	2.2264	1.0988	1.1001	2.2021	2.9885	2.1973	3.4126	2.2223
C7	3.7547	2.4383	2.7581	4.4587	4.1635	1.5642		1.5473	2.4777	1.0988	2.2264	2.2021	1.1001	2.1973	2.9885	2.2223	3.4126
C8	2.4970	1.5381	2.1608	3.3761	2.7393	2.4777	1.5473		2.3940	2.2029	3.2544	3.2199	2.1906	1.1014	2.7373	1.1006	3.3877
C9	2.4970	1.5381	2.1608	2.7393	3.3761	1.5473	2.4777	2.3940		3.2544	2.2029	2.1906	3.2199	2.7373	1.1014	3.3877	1.1006
H10	4.5201	3.3579	3.8202	5.3033	4.9220	2.2264	1.0988	2.2029	3.2544		2.3971	2.9475	1.7640	2.4121	3.4793	2.7787	4.2426
H11	4.5201	3.3579	3.8202	4.9220	5.3033	1.0988	2.2264	3.2544	2.2029	2.3971		1.7640	2.9475	3.4793	2.4121	4.2426	2.7787
H12	4.3628	2.9778	2.8891	4.6140	5.0073	1.1001	2.2021	3.2199	2.1906	2.9475	1.7640		2.3263	3.9343	3.0621	3.9787	2.4197
H13	4.3628	2.9778	2.8891	5.0073	4.6140	2.2021	1.1001	2.1906	3.2199	1.7640	2.9475	2.3263		3.0621	3.9343	2.4197	3.9787
H14	2.5972	2.1446	3.0515	3.5614	2.9012	2.9885	2.1973	1.1014	2.7373	2.4121	3.4793	3.9343	3.0621		2.6230	1.7772	3.7955
H15	2.5972	2.1446	3.0515	2.9012	3.5614	2.1973	2.9885	2.7373	1.1014	3.4793	2.4121	3.0621	3.9343	2.6230		3.7955	1.7772
H16	2.9286	2.2151	2.4763	3.8274	2.7701	3.4126	2.2223	1.1006	3.3877	2.7787	4.2426	3.9787	2.4197	1.7772	3.7955		4.2880
H17	2.9286	2.2151	2.4763	2.7701	3.8274	2.2223	3.4126	3.3877	1.1006	4.2426	2.7787	2.4197	3.9787	3.7955	1.7772	4.2880

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.175	N1	C2	C8	112.405
N1	C2	C9	112.405	C2	N1	H4	109.225
C2	N1	H5	109.225	C2	C8	C7	104.463
C2	C8	H14	107.424	C2	C8	H16	113.295
C2	C9	C6	104.463	C2	C9	H15	107.424
C2	C9	H17	113.295	H3	C2	C8	107.990
H3	C2	C9	107.990	H4	N1	H5	105.409
C6	C7	C8	105.549	C6	C7	H10	112.362
C6	C7	H13	110.287	C6	C9	H15	110.943
C6	C9	H17	113.113	C7	C6	C9	105.549
C7	C6	H11	112.362	C7	C6	H12	110.287
C7	C8	H14	110.943	C7	C8	H16	113.113
C8	C2	C9	102.191	C8	C7	H10	111.706
C8	C7	H13	110.457	C9	C6	H11	111.706
C9	C6	H12	110.457	H10	C7	H13	106.543
H11	C6	H12	106.543	H14	C8	H16	107.501
H15	C9	H17	107.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.709
2	C	0.016
3	H	0.105
4	H	0.291
5	H	0.291
6	C	-0.283
7	C	-0.283
8	C	-0.276
9	C	-0.276
10	H	0.142
11	H	0.142
12	H	0.139
13	H	0.139
14	H	0.151
15	H	0.151
16	H	0.130
17	H	0.130

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

	x	y	z	Total
	1.321	-0.006	0.000	1.321
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.333	3.872	0.000
y	3.872	-38.206	0.000
z	0.000	0.000	-37.689

Traceless
	x	y	z
x	-0.385	3.872	0.000
y	3.872	-0.195	0.000
z	0.000	0.000	0.581

Polar
3z²-r²	1.161
x²-y²	-0.127
xy	3.872
xz	0.000
yz	0.000

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

	x	y	z
x	7.704	0.305	0.000
y	0.305	9.591	0.000
z	0.000	0.000	8.841

<r²> (average value of r²) Å²

<r²>	172.541
(<r²>)^1/2	13.135

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)