CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-44.690430
Energy at 298.15K	-44.703836
Nuclear repulsion energy	142.076544

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 B1B95/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3372	1.03
2	A	3158	3023	126.44
3	A	3133	2999	12.02
4	A	3099	2967	37.88
5	A	3079	2947	36.34
6	A	2975	2847	80.00
7	A	1673	1601	35.34
8	A	1517	1452	2.64
9	A	1491	1427	5.83
10	A	1405	1345	23.20
11	A	1328	1271	0.05
12	A	1300	1244	0.10
13	A	1238	1185	1.67
14	A	1193	1142	5.25
15	A	1133	1084	11.98
16	A	1073	1027	0.07
17	A	982	940	22.62
18	A	918	879	19.22
19	A	897	859	21.12
20	A	874	837	78.14
21	A	745	714	4.35
22	A	528	505	3.55
23	A	444	425	10.62
24	A	184	176	1.48
25	A	3617	3462	0.09
26	A	3140	3005	9.37
27	A	3118	2984	16.02
28	A	3086	2954	60.09
29	A	3075	2943	33.06
30	A	1491	1427	4.46
31	A	1472	1409	0.03
32	A	1390	1331	1.25
33	A	1327	1270	0.54
34	A	1285	1230	0.00
35	A	1266	1212	0.68
36	A	1215	1163	0.47
37	A	1166	1117	0.37
38	A	1045	1001	0.17
39	A	965	923	3.56
40	A	926	886	2.84
41	A	802	768	0.38
42	A	608	582	0.10
43	A	345	330	17.63
44	A	249	239	34.84
45	A	40	39	0.14

Unscaled Zero Point Vibrational Energy (zpe) 34758.5 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 33270.8 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 B1B95/CEP-31G*

A	B	C
0.21133	0.09917	0.07432

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.194	2.154	0.000
C2	0.472	0.711	0.000
H3	1.558	0.474	0.000
H4	0.634	2.584	0.816
H5	0.634	2.584	-0.816
C6	-0.189	-1.498	0.782
C7	-0.189	-1.498	-0.782
C8	-0.189	-0.005	-1.191
C9	-0.189	-0.005	1.191
H10	-1.054	-2.034	-1.199
H11	-1.054	-2.034	1.199
H12	0.713	-2.002	1.164
H13	0.713	-2.002	-1.164
H14	-1.218	0.381	-1.280
H15	-1.218	0.381	1.280
H16	0.324	0.176	-2.150
H17	0.324	0.176	2.150

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4702	2.1644	1.0215	1.0215	3.7547	3.7547	2.4954	2.4954	4.5323	4.5323	4.3474	4.3474	2.6034	2.6034	2.9245	2.9245
C2	1.4702		1.1115	2.0494	2.0494	2.4343	2.4343	1.5386	1.5386	3.3618	3.3618	2.9618	2.9618	2.1454	2.1454	2.2204	2.2204
H3	2.1644	1.1115		2.4436	2.4436	2.7477	2.7477	2.1676	2.1676	3.8145	3.8145	2.8634	2.8634	3.0580	3.0580	2.4968	2.4968
H4	1.0215	2.0494	2.4436		1.6317	4.1640	4.4598	3.3771	2.7417	5.3137	4.9318	4.5995	4.9955	3.5602	2.9149	3.8325	2.7698
H5	1.0215	2.0494	2.4436	1.6317		4.4598	4.1640	2.7417	3.3771	4.9318	5.3137	4.9955	4.5995	2.9149	3.5602	2.7698	3.8325
C6	3.7547	2.4343	2.7477	4.1640	4.4598		1.5632	2.4744	1.5486	2.2268	1.1002	1.1015	2.2031	2.9734	2.1995	3.4148	2.2224
C7	3.7547	2.4343	2.7477	4.4598	4.1640	1.5632		1.5486	2.4744	1.1002	2.2268	2.2031	1.1015	2.1995	2.9734	2.2224	3.4148
C8	2.4954	1.5386	2.1676	3.3771	2.7417	2.4744	1.5486		2.3825	2.2066	3.2529	3.2173	2.1915	1.1023	2.7049	1.1022	3.3852
C9	2.4954	1.5386	2.1676	2.7417	3.3771	1.5486	2.4744	2.3825		3.2529	2.2066	2.1915	3.2173	2.7049	1.1023	3.3852	1.1022
H10	4.5323	3.3618	3.8145	5.3137	4.9318	2.2268	1.1002	2.2066	3.2529		2.3978	2.9509	1.7674	2.4222	3.4652	2.7732	4.2428
H11	4.5323	3.3618	3.8145	4.9318	5.3137	1.1002	2.2268	3.2529	2.2066	2.3978		1.7674	2.9509	3.4652	2.4222	4.2428	2.7732
H12	4.3474	2.9618	2.8634	4.5995	4.9955	1.1015	2.2031	3.2173	2.1915	2.9509	1.7674		2.3288	3.9220	3.0688	3.9851	2.4222
H13	4.3474	2.9618	2.8634	4.9955	4.5995	2.2031	1.1015	2.1915	3.2173	1.7674	2.9509	2.3288		3.0688	3.9220	2.4222	3.9851
H14	2.6034	2.1454	3.0580	3.5602	2.9149	2.9734	2.1995	1.1023	2.7049	2.4222	3.4652	3.9220	3.0688		2.5609	1.7817	3.7665
H15	2.6034	2.1454	3.0580	2.9149	3.5602	2.1995	2.9734	2.7049	1.1023	3.4652	2.4222	3.0688	3.9220	2.5609		3.7665	1.7817
H16	2.9245	2.2204	2.4968	3.8325	2.7698	3.4148	2.2224	1.1022	3.3852	2.7732	4.2428	3.9851	2.4222	1.7817	3.7665		4.3001
H17	2.9245	2.2204	2.4968	2.7698	3.8325	2.2224	3.4148	3.3852	1.1022	4.2428	2.7732	2.4222	3.9851	3.7665	1.7817	4.3001

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.200	N1	C2	C8	112.048
N1	C2	C9	112.048	C2	N1	H4	109.348
C2	N1	H5	109.348	C2	C8	C7	104.096
C2	C8	H14	107.511	C2	C8	H16	113.422
C2	C9	C6	104.096	C2	C9	H15	107.511
C2	C9	H17	113.422	H3	C2	C8	108.690
H3	C2	C9	108.690	H4	N1	H5	106.012
C6	C7	C8	105.339	C6	C7	H10	112.292
C6	C7	H13	110.338	C6	C9	H15	111.017
C6	C9	H17	112.852	C7	C6	C9	105.339
C7	C6	H11	112.292	C7	C6	H12	110.338
C7	C8	H14	111.017	C7	C8	H16	112.852
C8	C2	C9	101.475	C8	C7	H10	111.705
C8	C7	H13	110.437	C9	C6	H11	111.705
C9	C6	H12	110.437	H10	C7	H13	106.789
H11	C6	H12	106.789	H14	C8	H16	107.839
H15	C9	H17	107.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.519
2	C	-0.089
3	H	0.145
4	H	0.265
5	H	0.265
6	C	-0.296
7	C	-0.296
8	C	-0.333
9	C	-0.333
10	H	0.169
11	H	0.169
12	H	0.120
13	H	0.120
14	H	0.127
15	H	0.127
16	H	0.180
17	H	0.180

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

	x	y	z	Total
	1.412	-0.061	0.000	1.414
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.395	4.013	0.000
y	4.013	-38.078	0.000
z	0.000	0.000	-37.177

Traceless
	x	y	z
x	0.233	4.013	0.000
y	4.013	-0.793	0.000
z	0.000	0.000	0.560

Polar
3z²-r²	1.120
x²-y²	0.684
xy	4.013
xz	0.000
yz	0.000

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

	x	y	z
x	7.140	0.266	0.000
y	0.266	9.546	0.000
z	0.000	0.000	8.742

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B1B95/CEP-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: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)