CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-229.792472
Energy at 298.15K	-229.804988
HF Energy	-229.792472
Nuclear repulsion energy	195.045902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3492	2.81
2	A	3649	3475	1.79
3	A	3562	3392	0.43
4	A	3559	3390	0.26
5	A	3150	2999	30.31
6	A	3137	2988	32.96
7	A	3115	2966	28.22
8	A	3062	2916	53.58
9	A	3058	2912	13.94
10	A	2951	2810	83.22
11	A	1676	1596	8.14
12	A	1667	1587	79.32
13	A	1515	1443	5.39
14	A	1500	1429	7.68
15	A	1489	1418	1.08
16	A	1435	1366	1.69
17	A	1421	1353	17.61
18	A	1401	1334	6.34
19	A	1380	1314	13.12
20	A	1349	1285	6.25
21	A	1269	1208	1.04
22	A	1212	1154	2.72
23	A	1188	1131	5.81
24	A	1138	1084	24.30
25	A	1060	1009	9.42
26	A	1029	979	1.11
27	A	963	917	2.94
28	A	900	857	14.84
29	A	874	832	94.28
30	A	830	791	108.79
31	A	778	741	158.92
32	A	502	478	1.93
33	A	477	455	22.39
34	A	379	361	1.78
35	A	361	344	54.87
36	A	268	255	9.02
37	A	240	228	30.08
38	A	213	203	27.37
39	A	124	118	5.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.516	1.392	-0.216
H2	-0.238	1.960	0.160
H3	1.378	1.858	0.052
N4	-2.064	-0.124	0.030
H5	-2.175	0.748	-0.478
H6	-2.213	0.061	1.018
C7	-0.752	-0.718	-0.215
H8	-0.760	-1.729	0.212
H9	-0.632	-0.825	-1.299
C10	1.756	-0.703	-0.029
H11	1.736	-1.733	0.341
H12	1.881	-0.722	-1.116
H13	2.633	-0.211	0.406
C14	0.470	0.032	0.338
H15	0.384	0.046	1.440

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0162	1.0162	3.0024	2.7787	3.2773	2.4621	3.3987	2.7217	2.4418	3.4008	2.6730	2.7276	1.4692	2.1383
H2	1.0162		1.6235	2.7733	2.3713	2.8704	2.7527	3.7256	3.1688	3.3322	4.1915	3.6490	3.6081	2.0615	2.3850
H3	1.0162	1.6235		3.9721	3.7596	4.1302	3.3537	4.1790	3.6148	2.5900	3.6204	2.8768	2.4457	2.0592	2.4898
N4	3.0024	2.7733	3.9721		1.0150	1.0164	1.4614	2.0757	2.0760	3.8641	4.1385	4.1516	4.7128	2.5577	2.8302
H5	2.7787	2.3713	3.7596	1.0150		1.6466	2.0602	2.9342	2.3517	4.2137	4.7030	4.3609	4.9812	2.8588	3.2737
H6	3.2773	2.8704	4.1302	1.0164	1.6466		2.0648	2.4422	2.9420	4.1751	4.3901	4.6829	4.8919	2.7683	2.6309
C7	2.4621	2.7527	3.3537	1.4614	2.0602	2.0648		1.0965	1.0959	2.5147	2.7436	2.7828	3.4783	1.5370	2.1480
H8	3.3987	3.7256	4.1790	2.0757	2.9342	2.4422	1.0965		1.7647	2.7279	2.4997	3.1229	3.7221	2.1519	2.4431
H9	2.7217	3.1688	3.6148	2.0760	2.3517	2.9420	1.0959	1.7647		2.7073	3.0197	2.5216	3.7338	2.1514	3.0486
C10	2.4418	3.3322	2.5900	3.8641	4.2137	4.1751	2.5147	2.7279	2.7073		1.0945	1.0949	1.0953	1.5256	2.1450
H11	3.4008	4.1915	3.6204	4.1385	4.7030	4.3901	2.7436	2.4997	3.0197	1.0945		1.7791	1.7676	2.1721	2.4905
H12	2.6730	3.6490	2.8768	4.1516	4.3609	4.6829	2.7828	3.1229	2.5216	1.0949	1.7791		1.7729	2.1618	3.0606
H13	2.7276	3.6081	2.4457	4.7128	4.9812	4.8919	3.4783	3.7221	3.7338	1.0953	1.7676	1.7729		2.1773	2.4888
C14	1.4692	2.0615	2.0592	2.5577	2.8588	2.7683	1.5370	2.1519	2.1514	1.5256	2.1721	2.1618	2.1773		1.1060
H15	2.1383	2.3850	2.4898	2.8302	3.2737	2.6309	2.1480	2.4431	3.0486	2.1450	2.4905	3.0606	2.4888	1.1060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.952	N1	C14	C10	109.232
N1	C14	H15	111.497	H2	N1	H3	106.032
H2	N1	C14	110.766	H3	N1	C14	110.568
N4	C7	H8	107.625	N4	C7	H9	107.686
N4	C7	C14	117.063	H5	N4	H6	108.304
H5	N4	C7	111.316	H6	N4	C7	111.620
C7	C14	C10	110.389	C7	C14	H15	107.607
H8	C7	H9	107.200	H8	C7	C14	108.435
H9	C7	C14	108.434	C10	C14	H15	108.139
H11	C10	H12	108.703	H11	C10	H13	107.647
H11	C10	C14	110.925	H12	C10	H13	108.088
H12	C10	C14	110.083	H13	C10	C14	111.294

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)

using model chemistry: wB97X-D/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

Number	Element	Mulliken
1	N	-0.626
2	H	0.286
3	H	0.290
4	N	-0.673
5	H	0.303
6	H	0.294
7	C	-0.222
8	H	0.144
9	H	0.158
10	C	-0.577
11	H	0.157
12	H	0.175
13	H	0.149
14	C	0.021
15	H	0.121

	x	y	z	Total
	1.123	1.020	1.788	2.345
CHELPG
AIM
ESP

	x	y	z
x	8.781	-0.062	-0.020
y	-0.062	8.038	-0.021
z	-0.020	-0.021	7.484

<r²>	144.381
(<r²>)^1/2	12.016

All results from a given calculation for C3H10N2 (1,2-Diaminopropane)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)