CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-251.581068
Energy at 298.15K	-251.594385
Nuclear repulsion energy	252.968055

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3412	3373	2.82
2	A	3050	3015	72.53
3	A	3027	2993	12.13
4	A	2998	2964	46.37
5	A	2978	2944	32.97
6	A	2849	2817	76.37
7	A	1614	1596	38.21
8	A	1476	1459	2.69
9	A	1452	1436	5.64
10	A	1351	1335	28.92
11	A	1287	1273	0.39
12	A	1264	1250	1.28
13	A	1201	1187	1.94
14	A	1159	1146	1.24
15	A	1091	1079	12.65
16	A	1030	1018	0.19
17	A	960	949	7.51
18	A	884	874	7.53
19	A	864	854	7.36
20	A	821	812	114.47
21	A	742	734	0.80
22	A	525	519	3.59
23	A	452	447	9.93
24	A	179	177	1.09
25	A	3502	3462	0.36
26	A	3033	2999	6.69
27	A	3020	2985	40.74
28	A	2986	2952	27.61
29	A	2974	2940	35.80
30	A	1448	1431	3.86
31	A	1437	1420	0.09
32	A	1342	1326	1.43
33	A	1284	1270	0.37
34	A	1253	1239	0.13
35	A	1238	1224	0.99
36	A	1181	1168	0.34
37	A	1157	1144	0.67
38	A	1012	1000	0.17
39	A	951	941	0.00
40	A	928	917	3.98
41	A	798	789	0.01
42	A	613	606	0.05
43	A	345	341	10.46
44	A	235	232	33.66
45	A	34	33	0.12

Unscaled Zero Point Vibrational Energy (zpe) 33718.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 33333.9 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 PBEPBE/6-31+G**

A	B	C
0.21038	0.09904	0.07398

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.148	2.158	0.000
C2	0.457	0.722	0.000
H3	1.553	0.514	0.000
H4	0.560	2.613	0.821
H5	0.560	2.613	-0.821
C6	-0.172	-1.502	0.782
C7	-0.172	-1.502	-0.782
C8	-0.172	-0.011	-1.198
C9	-0.172	-0.011	1.198
H10	-1.039	-2.039	-1.200
H11	-1.039	-2.039	1.200
H12	0.727	-2.013	1.166
H13	0.727	-2.013	-1.166
H14	-1.204	0.369	-1.316
H15	-1.204	0.369	1.316
H16	0.360	0.171	-2.147
H17	0.360	0.171	2.147

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4689	2.1632	1.0252	1.0252	3.7562	3.7562	2.4986	2.4986	4.5240	4.5240	4.3693	4.3693	2.6002	2.6002	2.9334	2.9334
C2	1.4689		1.1163	2.0638	2.0638	2.4398	2.4398	1.5387	1.5387	3.3618	3.3618	2.9852	2.9852	2.1481	2.1481	2.2191	2.2191
H3	2.1632	1.1163		2.4630	2.4630	2.7660	2.7660	2.1650	2.1650	3.8312	3.8312	2.9022	2.9022	3.0587	3.0587	2.4803	2.4803
H4	1.0252	2.0638	2.4630		1.6424	4.1793	4.4760	3.3907	2.7500	5.3181	4.9335	4.6410	5.0368	3.5658	2.8968	3.8488	2.7855
H5	1.0252	2.0638	2.4630	1.6424		4.4760	4.1793	2.7500	3.3907	4.9335	5.3181	5.0368	4.6410	2.8968	3.5658	2.7855	3.8488
C6	3.7562	2.4398	2.7660	4.1793	4.4760		1.5639	2.4780	1.5475	2.2291	1.1024	1.1037	2.2057	2.9943	2.2021	3.4153	2.2242
C7	3.7562	2.4398	2.7660	4.4760	4.1793	1.5639		1.5475	2.4780	1.1024	2.2291	2.2057	1.1037	2.2021	2.9943	2.2242	3.4153
C8	2.4986	1.5387	2.1650	3.3907	2.7500	2.4780	1.5475		2.3953	2.2054	3.2578	3.2252	2.1946	1.1058	2.7438	1.1041	3.3922
C9	2.4986	1.5387	2.1650	2.7500	3.3907	1.5475	2.4780	2.3953		3.2578	2.2054	2.1946	3.2252	2.7438	1.1058	3.3922	1.1041
H10	4.5240	3.3618	3.8312	5.3181	4.9335	2.2291	1.1024	2.2054	3.2578		2.4002	2.9531	1.7674	2.4163	3.4867	2.7824	4.2486
H11	4.5240	3.3618	3.8312	4.9335	5.3181	1.1024	2.2291	3.2578	2.2054	2.4002		1.7674	2.9531	3.4867	2.4163	4.2486	2.7824
H12	4.3693	2.9852	2.9022	4.6410	5.0368	1.1037	2.2057	3.2252	2.1946	2.9531	1.7674		2.3320	3.9450	3.0700	3.9853	2.4222
H13	4.3693	2.9852	2.9022	5.0368	4.6410	2.2057	1.1037	2.1946	3.2252	1.7674	2.9531	2.3320		3.0700	3.9450	2.4222	3.9853
H14	2.6002	2.1481	3.0587	3.5658	2.8968	2.9943	2.2021	1.1058	2.7438	2.4163	3.4867	3.9450	3.0700		2.6324	1.7825	3.8056
H15	2.6002	2.1481	3.0587	2.8968	3.5658	2.2021	2.9943	2.7438	1.1058	3.4867	2.4163	3.0700	3.9450	2.6324		3.8056	1.7825
H16	2.9334	2.2191	2.4803	3.8488	2.7855	3.4153	2.2242	1.1041	3.3922	2.7824	4.2486	3.9853	2.4222	1.7825	3.8056		4.2949
H17	2.9334	2.2191	2.4803	2.7855	3.8488	2.2242	3.4153	3.3922	1.1041	4.2486	2.7824	2.4222	3.9853	3.8056	1.7825	4.2949

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.896	N1	C2	C8	112.333
N1	C2	C9	112.333	C2	N1	H4	110.415
C2	N1	H5	110.415	C2	C8	C7	104.474
C2	C8	H14	107.513	C2	C8	H16	113.182
C2	C9	C6	104.474	C2	C9	H15	107.513
C2	C9	H17	113.182	H3	C2	C8	108.213
H3	C2	C9	108.213	H4	N1	H5	106.463
C6	C7	C8	105.583	C6	C7	H10	112.291
C6	C7	H13	110.363	C6	C9	H15	111.094
C6	C9	H17	112.968	C7	C6	C9	105.583
C7	C6	H11	112.291	C7	C6	H12	110.363
C7	C8	H14	111.094	C7	C8	H16	112.968
C8	C2	C9	102.220	C8	C7	H10	111.563
C8	C7	H13	110.630	C9	C6	H11	111.563
C9	C6	H12	110.630	H10	C7	H13	106.483
H11	C6	H12	106.483	H14	C8	H16	107.522
H15	C9	H17	107.522

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.574
2	C	-0.048
3	H	0.152
4	H	0.285
5	H	0.285
6	C	-0.372
7	C	-0.372
8	C	-0.354
9	C	-0.354
10	H	0.165
11	H	0.165
12	H	0.168
13	H	0.168
14	H	0.185
15	H	0.185
16	H	0.157
17	H	0.157

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

	x	y	z	Total
	1.302	-0.077	0.000	1.304
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.961	3.947	0.000
y	3.947	-39.555	0.000
z	0.000	0.000	-38.718

Traceless
	x	y	z
x	-0.825	3.947	0.000
y	3.947	-0.216	0.000
z	0.000	0.000	1.040

Polar
3z²-r²	2.080
x²-y²	-0.406
xy	3.947
xz	0.000
yz	0.000

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

	x	y	z
x	9.162	0.120	0.000
y	0.120	11.169	0.000
z	0.000	0.000	10.236

<r²> (average value of r²) Å²

<r²>	173.796
(<r²>)^1/2	13.183

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)