CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-250.114837
Energy at 298.15K	-250.128597
Nuclear repulsion energy	254.119362

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3399	0.08
2	A	3292	2963	192.42
3	A	3268	2941	13.59
4	A	3241	2917	35.78
5	A	3215	2893	79.12
6	A	3121	2808	95.56
7	A	1832	1649	54.78
8	A	1673	1505	3.61
9	A	1654	1489	7.08
10	A	1545	1391	30.13
11	A	1477	1329	0.06
12	A	1441	1297	0.26
13	A	1365	1228	5.15
14	A	1321	1189	1.53
15	A	1225	1102	18.84
16	A	1146	1031	1.01
17	A	1075	967	3.77
18	A	967	870	3.42
19	A	933	840	1.49
20	A	835	751	9.35
21	A	707	637	249.65
22	A	579	521	6.22
23	A	497	448	20.72
24	A	188	169	0.88
25	A	3898	3508	3.48
26	A	3274	2947	10.09
27	A	3252	2926	25.01
28	A	3220	2898	152.24
29	A	3207	2886	1.82
30	A	1652	1487	6.74
31	A	1643	1478	0.70
32	A	1530	1377	2.88
33	A	1481	1333	0.72
34	A	1450	1305	0.16
35	A	1392	1253	0.23
36	A	1328	1195	0.00
37	A	1317	1185	3.24
38	A	1121	1009	1.72
39	A	1083	975	0.11
40	A	1011	910	4.52
41	A	899	809	0.08
42	A	693	624	0.04
43	A	370	333	6.45
44	A	218	196	46.23
45	A	51	46	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37231.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 33504.5 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 HF/LANL2DZ

A	B	C
0.21194	0.09950	0.07413

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.023	1.899	0.000
C2	0.000	0.855	0.000
H3	1.010	1.274	0.000
H4	-1.079	2.450	0.831
H5	-1.079	2.450	-0.831
C6	0.664	-1.358	0.780
C7	0.664	-1.358	-0.780
C8	-0.131	-0.098	-1.199
C9	-0.131	-0.098	1.199
H10	0.220	-2.259	-1.185
H11	0.220	-2.259	1.185
H12	1.680	-1.314	1.158
H13	1.680	-1.314	-1.158
H14	-1.181	-0.329	-1.334
H15	-1.181	-0.329	1.334
H16	0.234	0.336	-2.125
H17	0.234	0.336	2.125

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4619	2.1267	0.9988	0.9988	3.7502	3.7502	2.4943	2.4943	4.4983	4.4983	4.3553	4.3553	2.6019	2.6019	2.9220	2.9220
C2	1.4619		1.0931	2.0978	2.0978	2.4385	2.4385	1.5371	1.5371	3.3385	3.3385	2.9775	2.9775	2.1393	2.1393	2.1996	2.1996
H3	2.1267	1.0931		2.5372	2.5372	2.7665	2.7665	2.1493	2.1493	3.8086	3.8086	2.9131	2.9131	3.0246	3.0246	2.4487	2.4487
H4	0.9988	2.0978	2.5372		1.6620	4.1887	4.4877	3.3933	2.7436	5.2844	4.8976	4.6784	5.0731	3.5248	2.8264	3.8642	2.8053
H5	0.9988	2.0978	2.5372	1.6620		4.4877	4.1887	2.7436	3.3933	4.8976	5.2844	5.0731	4.6784	2.8264	3.5248	2.8053	3.8642
C6	3.7502	2.4385	2.7665	4.1887	4.4877		1.5609	2.4780	1.5479	2.2072	1.0830	1.0840	2.1887	2.9895	2.1843	3.3901	2.2045
C7	3.7502	2.4385	2.7665	4.4877	4.1887	1.5609		1.5479	2.4780	1.0830	2.2072	2.1887	1.0840	2.1843	2.9895	2.2045	3.3901
C8	2.4943	1.5371	2.1493	3.3933	2.7436	2.4780	1.5479		2.3989	2.1892	3.2369	3.2116	2.1813	1.0840	2.7527	1.0846	3.3719
C9	2.4943	1.5371	2.1493	2.7436	3.3933	1.5479	2.4780	2.3989		3.2369	2.1892	2.1813	3.2116	2.7527	1.0840	3.3719	1.0846
H10	4.4983	3.3385	3.8086	5.2844	4.8976	2.2072	1.0830	2.1892	3.2369		2.3698	2.9178	1.7392	2.3891	3.4687	2.7591	4.2051
H11	4.4983	3.3385	3.8086	4.8976	5.2844	1.0830	2.2072	3.2369	2.1892	2.3698		1.7392	2.9178	3.4687	2.3891	4.2051	2.7591
H12	4.3553	2.9775	2.9131	4.6784	5.0731	1.0840	2.1887	3.2116	2.1813	2.9178	1.7392		2.3162	3.9199	3.0306	3.9481	2.3970
H13	4.3553	2.9775	2.9131	5.0731	4.6784	2.1887	1.0840	2.1813	3.2116	1.7392	2.9178	2.3162		3.0306	3.9199	2.3970	3.9481
H14	2.6019	2.1393	3.0246	3.5248	2.8264	2.9895	2.1843	1.0840	2.7527	2.3891	3.4687	3.9199	3.0306		2.6688	1.7514	3.7958
H15	2.6019	2.1393	3.0246	2.8264	3.5248	2.1843	2.9895	2.7527	1.0840	3.4687	2.3891	3.0306	3.9199	2.6688		3.7958	1.7514
H16	2.9220	2.1996	2.4487	3.8642	2.8053	3.3901	2.2045	1.0846	3.3719	2.7591	4.2051	3.9481	2.3970	1.7514	3.7958		4.2493
H17	2.9220	2.1996	2.4487	2.8053	3.8642	2.2045	3.3901	3.3719	1.0846	4.2051	2.7591	2.3970	3.9481	3.7958	1.7514	4.2493

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	111.877	N1	C2	C8	112.527
N1	C2	C9	112.527	C2	N1	H4	115.688
C2	N1	H5	115.688	C2	C8	C7	104.454
C2	C8	H14	108.164	C2	C8	H16	112.933
C2	C9	C6	104.454	C2	C9	H15	108.164
C2	C9	H17	112.933	H3	C2	C8	108.418
H3	C2	C9	108.418	H4	N1	H5	112.601
C6	C7	C8	105.705	C6	C7	H10	111.929
C6	C7	H13	110.388	C6	C9	H15	110.956
C6	C9	H17	112.551	C7	C6	C9	105.705
C7	C6	H11	111.929	C7	C6	H12	110.388
C7	C8	H14	110.956	C7	C8	H16	112.551
C8	C2	C9	102.578	C8	C7	H10	111.416
C8	C7	H13	110.717	C9	C6	H11	111.416
C9	C6	H12	110.717	H10	C7	H13	106.753
H11	C6	H12	106.753	H14	C8	H16	107.729
H15	C9	H17	107.729

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.785
2	C	0.075
3	H	0.142
4	H	0.300
5	H	0.300
6	C	-0.351
7	C	-0.351
8	C	-0.360
9	C	-0.360
10	H	0.170
11	H	0.170
12	H	0.173
13	H	0.173
14	H	0.174
15	H	0.174
16	H	0.179
17	H	0.179

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

	x	y	z	Total
	1.007	0.651	0.000	1.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.345	0.864	0.000
y	0.864	-35.817	0.000
z	0.000	0.000	-38.227

Traceless
	x	y	z
x	-5.323	0.864	0.000
y	0.864	4.468	0.000
z	0.000	0.000	0.854

Polar
3z²-r²	1.709
x²-y²	-6.527
xy	0.864
xz	0.000
yz	0.000

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

	x	y	z
x	7.343	-0.797	0.000
y	-0.797	8.364	0.000
z	0.000	0.000	8.224

<r²> (average value of r²) Å²

<r²>	172.676
(<r²>)^1/2	13.141

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)