CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-251.758575
Energy at 298.15K	-251.772107
Nuclear repulsion energy	255.552476

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3330	2.13
2	A	3154	2994	75.65
3	A	3131	2972	12.21
4	A	3101	2944	36.32
5	A	3083	2927	31.97
6	A	2954	2804	72.35
7	A	1702	1615	29.55
8	A	1551	1473	2.00
9	A	1526	1449	4.44
10	A	1432	1359	22.03
11	A	1355	1286	0.92
12	A	1327	1260	0.41
13	A	1261	1197	1.64
14	A	1217	1156	3.12
15	A	1147	1089	9.44
16	A	1079	1024	0.12
17	A	1003	952	17.41
18	A	927	880	31.45
19	A	909	863	25.45
20	A	885	840	70.18
21	A	770	731	1.31
22	A	541	513	3.22
23	A	457	434	9.71
24	A	185	176	1.21
25	A	3596	3413	0.03
26	A	3137	2978	8.44
27	A	3123	2965	36.95
28	A	3088	2932	27.88
29	A	3080	2924	28.30
30	A	1522	1445	2.21
31	A	1510	1434	0.21
32	A	1418	1346	2.19
33	A	1353	1284	0.17
34	A	1314	1247	0.07
35	A	1297	1231	1.48
36	A	1241	1178	0.05
37	A	1212	1150	0.48
38	A	1059	1005	0.08
39	A	988	937	0.02
40	A	968	919	3.15
41	A	830	788	0.01
42	A	626	594	0.03
43	A	353	335	14.53
44	A	253	240	34.55
45	A	41	39	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35106.7 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 33326.8 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 B1B95/6-31G*

A	B	C
0.21498	0.10098	0.07559

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.180	2.135	0.000
C2	0.461	0.709	0.000
H3	1.541	0.474	0.000
H4	0.613	2.569	0.810
H5	0.613	2.569	-0.810
C6	-0.183	-1.485	0.774
C7	-0.183	-1.485	-0.774
C8	-0.183	-0.007	-1.182
C9	-0.183	-0.007	1.182
H10	-1.040	-2.018	-1.190
H11	-1.040	-2.018	1.190
H12	0.710	-1.988	1.155
H13	0.710	-1.988	-1.155
H14	-1.204	0.375	-1.279
H15	-1.204	0.375	1.279
H16	0.329	0.176	-2.131
H17	0.329	0.176	2.131

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4539	2.1482	1.0157	1.0157	3.7200	3.7200	2.4736	2.4736	4.4898	4.4898	4.3148	4.3148	2.5787	2.5787	2.8990	2.8990
C2	1.4539		1.1056	2.0341	2.0341	2.4139	2.4139	1.5245	1.5245	3.3327	3.3327	2.9443	2.9443	2.1258	2.1258	2.2010	2.2010
H3	2.1482	1.1056		2.4304	2.4304	2.7215	2.7215	2.1447	2.1447	3.7800	3.7800	2.8430	2.8430	3.0302	3.0302	2.4699	2.4699
H4	1.0157	2.0341	2.4304		1.6206	4.1310	4.4243	3.3520	2.7211	5.2700	4.8904	4.5705	4.9631	3.5323	2.8867	3.8023	2.7476
H5	1.0157	2.0341	2.4304	1.6206		4.4243	4.1310	2.7211	3.3520	4.8904	5.2700	4.9631	4.5705	2.8867	3.5323	2.7476	3.8023
C6	3.7200	2.4139	2.7215	4.1310	4.4243		1.5485	2.4520	1.5333	2.2085	1.0921	1.0933	2.1844	2.9526	2.1813	3.3859	2.2054
C7	3.7200	2.4139	2.7215	4.4243	4.1310	1.5485		1.5333	2.4520	1.0921	2.2085	2.1844	1.0933	2.1813	2.9526	2.2054	3.3859
C8	2.4736	1.5245	2.1447	3.3520	2.7211	2.4520	1.5333		2.3644	2.1866	3.2262	3.1911	2.1731	1.0950	2.6918	1.0939	3.3579
C9	2.4736	1.5245	2.1447	2.7211	3.3520	1.5333	2.4520	2.3644		3.2262	2.1866	2.1731	3.1911	2.6918	1.0950	3.3579	1.0939
H10	4.4898	3.3327	3.7800	5.2700	4.8904	2.2085	1.0921	2.1866	3.2262		2.3799	2.9262	1.7511	2.4007	3.4423	2.7528	4.2098
H11	4.4898	3.3327	3.7800	4.8904	5.2700	1.0921	2.2085	3.2262	2.1866	2.3799		1.7511	2.9262	3.4423	2.4007	4.2098	2.7528
H12	4.3148	2.9443	2.8430	4.5705	4.9631	1.0933	2.1844	3.1911	2.1731	2.9262	1.7511		2.3095	3.8951	3.0439	3.9532	2.4047
H13	4.3148	2.9443	2.8430	4.9631	4.5705	2.1844	1.0933	2.1731	3.1911	1.7511	2.9262	2.3095		3.0439	3.8951	2.4047	3.9532
H14	2.5787	2.1258	3.0302	3.5323	2.8867	2.9526	2.1813	1.0950	2.6918	2.4007	3.4423	3.8951	3.0439		2.5573	1.7659	3.7443
H15	2.5787	2.1258	3.0302	2.8867	3.5323	2.1813	2.9526	2.6918	1.0950	3.4423	2.4007	3.0439	3.8951	2.5573		3.7443	1.7659
H16	2.8990	2.2010	2.4699	3.8023	2.7476	3.3859	2.2054	1.0939	3.3579	2.7528	4.2098	3.9532	2.4047	1.7659	3.7443		4.2629
H17	2.8990	2.2010	2.4699	2.7476	3.8023	2.2054	3.3859	3.3579	1.0939	4.2098	2.7528	2.4047	3.9532	3.7443	1.7659	4.2629

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.434	N1	C2	C8	112.283
N1	C2	C9	112.283	C2	N1	H4	109.628
C2	N1	H5	109.628	C2	C8	C7	104.261
C2	C8	H14	107.354	C2	C8	H16	113.382
C2	C9	C6	104.261	C2	C9	H15	107.354
C2	C9	H17	113.382	H3	C2	C8	108.204
H3	C2	C9	108.204	H4	N1	H5	105.834
C6	C7	C8	105.430	C6	C7	H10	112.374
C6	C7	H13	110.370	C6	C9	H15	111.082
C6	C9	H17	113.097	C7	C6	C9	105.430
C7	C6	H11	112.374	C7	C6	H12	110.370
C7	C8	H14	111.082	C7	C8	H16	113.097
C8	C2	C9	101.697	C8	C7	H10	111.687
C8	C7	H13	110.537	C9	C6	H11	111.687
C9	C6	H12	110.537	H10	C7	H13	106.512
H11	C6	H12	106.512	H14	C8	H16	107.559
H15	C9	H17	107.559

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.741
2	C	-0.018
3	H	0.127
4	H	0.308
5	H	0.308
6	C	-0.319
7	C	-0.319
8	C	-0.311
9	C	-0.311
10	H	0.161
11	H	0.161
12	H	0.157
13	H	0.157
14	H	0.170
15	H	0.170
16	H	0.150
17	H	0.150

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

	x	y	z	Total
	1.326	-0.006	0.000	1.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.115	3.876	0.000
y	3.876	-38.020	0.000
z	0.000	0.000	-37.443

Traceless
	x	y	z
x	-0.384	3.876	0.000
y	3.876	-0.240	0.000
z	0.000	0.000	0.624

Polar
3z²-r²	1.248
x²-y²	-0.095
xy	3.876
xz	0.000
yz	0.000

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

	x	y	z
x	7.495	0.279	0.000
y	0.279	9.237	0.000
z	0.000	0.000	8.568

<r²> (average value of r²) Å²

<r²>	169.710
(<r²>)^1/2	13.027

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)