CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-251.833447
Energy at 298.15K	-251.846920
Nuclear repulsion energy	252.927533

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3521	3387	1.58
2	A	3119	3001	104.19
3	A	3098	2980	10.75
4	A	3067	2951	27.38
5	A	3052	2936	44.82
6	A	2896	2786	92.72
7	A	1706	1641	29.24
8	A	1564	1505	2.02
9	A	1548	1489	4.37
10	A	1423	1369	30.41
11	A	1362	1311	1.43
12	A	1336	1285	0.37
13	A	1262	1214	2.81
14	A	1221	1174	0.26
15	A	1143	1100	12.69
16	A	1061	1021	0.37
17	A	1003	965	2.42
18	A	903	869	1.31
19	A	880	846	0.56
20	A	784	755	5.25
21	A	646	621	200.94
22	A	547	527	8.00
23	A	473	455	20.52
24	A	182	176	0.66
25	A	3633	3495	0.02
26	A	3103	2985	11.19
27	A	3085	2968	32.81
28	A	3052	2936	62.29
29	A	3048	2932	8.16
30	A	1543	1484	2.61
31	A	1537	1478	0.48
32	A	1412	1359	3.26
33	A	1366	1314	0.18
34	A	1334	1284	0.82
35	A	1297	1248	0.75
36	A	1238	1191	0.01
37	A	1218	1172	1.57
38	A	1041	1002	0.72
39	A	1013	974	0.09
40	A	947	911	2.37
41	A	840	808	0.02
42	A	650	626	0.08
43	A	358	344	9.52
44	A	213	204	41.06
45	A	59	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34891.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 33566.0 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

A	B	C
0.21003	0.09888	0.07370

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.031	1.899	0.000
C2	0.000	0.861	0.000
H3	1.030	1.274	0.000
H4	-1.058	2.469	0.839
H5	-1.058	2.469	-0.839
C6	0.665	-1.362	0.783
C7	0.665	-1.362	-0.783
C8	-0.130	-0.097	-1.202
C9	-0.130	-0.097	1.202
H10	0.214	-2.272	-1.195
H11	0.214	-2.272	1.195
H12	1.692	-1.319	1.164
H13	1.692	-1.319	-1.164
H14	-1.196	-0.326	-1.328
H15	-1.196	-0.326	1.328
H16	0.232	0.341	-2.140
H17	0.232	0.341	2.140

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4630	2.1540	1.0145	1.0145	3.7583	3.7583	2.4984	2.4984	4.5139	4.5139	4.3729	4.3729	2.5964	2.5964	2.9335	2.9335
C2	1.4630		1.1100	2.0993	2.0993	2.4492	2.4492	1.5429	1.5429	3.3600	3.3600	2.9947	2.9947	2.1455	2.1455	2.2150	2.2150
H3	2.1540	1.1100		2.5476	2.5476	2.7744	2.7744	2.1615	2.1615	3.8298	3.8298	2.9178	2.9178	3.0463	3.0463	2.4678	2.4678
H4	1.0145	2.0993	2.5476		1.6778	4.2007	4.5027	3.4075	2.7525	5.3131	4.9213	4.6914	5.0907	3.5392	2.8404	3.8819	2.8082
H5	1.0145	2.0993	2.5476	1.6778		4.5027	4.2007	2.7525	3.4075	4.9213	5.3131	5.0907	4.6914	2.8404	3.5392	2.8082	3.8819
C6	3.7583	2.4492	2.7744	4.2007	4.5027		1.5670	2.4851	1.5516	2.2235	1.0952	1.0967	2.2024	2.9994	2.1984	3.4112	2.2200
C7	3.7583	2.4492	2.7744	4.5027	4.2007	1.5670		1.5516	2.4851	1.0952	2.2235	2.2024	1.0967	2.1984	2.9994	2.2200	3.4112
C8	2.4984	1.5429	2.1615	3.4075	2.7525	2.4851	1.5516		2.4048	2.2020	3.2550	3.2268	2.1940	1.0973	2.7557	1.0968	3.3908
C9	2.4984	1.5429	2.1615	2.7525	3.4075	1.5516	2.4851	2.4048		3.2550	2.2020	2.1940	3.2268	2.7557	1.0973	3.3908	1.0968
H10	4.5139	3.3600	3.8298	5.3131	4.9213	2.2235	1.0952	2.2020	3.2550		2.3895	2.9423	1.7591	2.4073	3.4848	2.7786	4.2368
H11	4.5139	3.3600	3.8298	4.9213	5.3131	1.0952	2.2235	3.2550	2.2020	2.3895		1.7591	2.9423	3.4848	2.4073	4.2368	2.7786
H12	4.3729	2.9947	2.9178	4.6914	5.0907	1.0967	2.2024	3.2268	2.1940	2.9423	1.7591		2.3280	3.9420	3.0584	3.9754	2.4161
H13	4.3729	2.9947	2.9178	5.0907	4.6914	2.2024	1.0967	2.1940	3.2268	1.7591	2.9423	2.3280		3.0584	3.9420	2.4161	3.9754
H14	2.5964	2.1455	3.0463	3.5392	2.8404	2.9994	2.1984	1.0973	2.7557	2.4073	3.4848	3.9420	3.0584		2.6570	1.7728	3.8102
H15	2.5964	2.1455	3.0463	2.8404	3.5392	2.1984	2.9994	2.7557	1.0973	3.4848	2.4073	3.0584	3.9420	2.6570		3.8102	1.7728
H16	2.9335	2.2150	2.4678	3.8819	2.8082	3.4112	2.2200	1.0968	3.3908	2.7786	4.2368	3.9754	2.4161	1.7728	3.8102		4.2810
H17	2.9335	2.2150	2.4678	2.8082	3.8819	2.2200	3.4112	3.3908	1.0968	4.2368	2.7786	2.4161	3.9754	3.8102	1.7728	4.2810

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.966	N1	C2	C8	112.407
N1	C2	C9	112.407	C2	N1	H4	114.640
C2	N1	H5	114.640	C2	C8	C7	104.642
C2	C8	H14	107.504	C2	C8	H16	113.006
C2	C9	C6	104.642	C2	C9	H15	107.504
C2	C9	H17	113.006	H3	C2	C8	108.015
H3	C2	C9	108.015	H4	N1	H5	111.571
C6	C7	C8	105.663	C6	C7	H10	112.057
C6	C7	H13	110.303	C6	C9	H15	111.016
C6	C9	H17	112.782	C7	C6	C9	105.663
C7	C6	H11	112.057	C7	C6	H12	110.303
C7	C8	H14	111.016	C7	C8	H16	112.782
C8	C2	C9	102.389	C8	C7	H10	111.431
C8	C7	H13	110.707	C9	C6	H11	111.431
C9	C6	H12	110.707	H10	C7	H13	106.745
H11	C6	H12	106.745	H14	C8	H16	107.798
H15	C9	H17	107.798

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.703
2	C	0.034
3	H	0.098
4	H	0.274
5	H	0.274
6	C	-0.256
7	C	-0.256
8	C	-0.245
9	C	-0.245
10	H	0.128
11	H	0.128
12	H	0.127
13	H	0.127
14	H	0.142
15	H	0.142
16	H	0.116
17	H	0.116

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

	x	y	z	Total
	0.904	0.780	0.000	1.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.833	0.507	0.000
y	0.507	-34.737	0.000
z	0.000	0.000	-37.688

Traceless
	x	y	z
x	-5.620	0.507	0.000
y	0.507	5.023	0.000
z	0.000	0.000	0.597

Polar
3z²-r²	1.194
x²-y²	-7.095
xy	0.507
xz	0.000
yz	0.000

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

	x	y	z
x	7.755	-0.748	0.000
y	-0.748	8.821	0.000
z	0.000	0.000	8.532

<r²> (average value of r²) Å²

<r²>	173.328
(<r²>)^1/2	13.165

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)