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	-229.709632
Energy at 298.15K	-229.721975
Nuclear repulsion energy	192.751649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3402	3407	2.05
2	A	3391	3397	2.22
3	A	3324	3329	10.53
4	A	3319	3324	4.42
5	A	3025	3029	32.63
6	A	3008	3013	35.58
7	A	2982	2987	31.12
8	A	2947	2951	37.44
9	A	2934	2939	34.24
10	A	2791	2796	99.48
11	A	1600	1602	0.82
12	A	1591	1593	35.38
13	A	1433	1436	1.38
14	A	1421	1423	4.10
15	A	1406	1408	0.28
16	A	1357	1359	1.68
17	A	1351	1353	7.28
18	A	1346	1348	1.03
19	A	1320	1322	14.20
20	A	1295	1297	14.87
21	A	1229	1231	1.58
22	A	1164	1166	3.54
23	A	1118	1120	3.03
24	A	1063	1065	8.11
25	A	1020	1022	10.93
26	A	986	988	1.03
27	A	926	927	19.93
28	A	891	893	94.46
29	A	863	865	64.24
30	A	820	821	74.54
31	A	771	772	35.94
32	A	474	475	0.48
33	A	460	460	18.93
34	A	357	357	15.10
35	A	351	351	24.47
36	A	253	253	7.12
37	A	240	240	31.61
38	A	219	219	14.84
39	A	109	109	4.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.495	1.400	-0.232
H2	-0.317	1.919	0.139
H3	1.312	1.909	0.140
N4	-2.084	-0.140	0.030
H5	-2.144	0.772	-0.449
H6	-2.190	0.070	1.036
C7	-0.754	-0.734	-0.216
H8	-0.753	-1.760	0.212
H9	-0.633	-0.836	-1.316
C10	1.789	-0.685	-0.030
H11	1.789	-1.733	0.332
H12	1.925	-0.690	-1.132
H13	2.668	-0.176	0.418
C14	0.478	0.031	0.342
H15	0.387	0.030	1.463

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0326	1.0322	3.0152	2.7214	3.2536	2.4725	3.4269	2.7295	2.4622	3.4369	2.6877	2.7621	1.4850	2.1821
H2	1.0326		1.6291	2.7153	2.2359	2.7806	2.7120	3.7060	3.1319	3.3534	4.2208	3.6673	3.6578	2.0590	2.4122
H3	1.0322	1.6291		3.9679	3.6858	4.0557	3.3735	4.2114	3.6667	2.6434	3.6789	2.9584	2.5031	2.0651	2.4773
N4	3.0152	2.7153	3.9679		1.0315	1.0332	1.4777	2.1051	2.0979	3.9114	4.1990	4.2099	4.7680	2.5868	2.8614
H5	2.7214	2.2359	3.6858	1.0315		1.6431	2.0628	2.9638	2.3706	4.2147	4.7281	4.3771	4.9805	2.8374	3.2576
H6	3.2536	2.7806	4.0557	1.0332	1.6431		2.0683	2.4689	2.9626	4.1879	4.4252	4.7127	4.9034	2.7572	2.6125
C7	2.4725	2.7120	3.3735	1.4777	2.0628	2.0683		1.1121	1.1113	2.5495	2.7863	2.8309	3.5241	1.5536	2.1684
H8	3.4269	3.7060	4.2114	2.1051	2.9638	2.4689	1.1121		1.7896	2.7704	2.5449	3.1814	3.7755	2.1774	2.4634
H9	2.7295	3.1319	3.6667	2.0979	2.3706	2.9626	1.1113	1.7896		2.7463	3.0641	2.5691	3.7870	2.1766	3.0843
C10	2.4622	3.3534	2.6434	3.9114	4.2147	4.1879	2.5495	2.7704	2.7463		1.1093	1.1096	1.1104	1.5392	2.1691
H11	3.4369	4.2208	3.6789	4.1990	4.7281	4.4252	2.7863	2.5449	3.0641	1.1093		1.8024	1.7902	2.1981	2.5205
H12	2.6877	3.6673	2.9584	4.2099	4.3771	4.7127	2.8309	3.1814	2.5691	1.1096	1.8024		1.7938	2.1877	3.1007
H13	2.7621	3.6578	2.5031	4.7680	4.9805	4.9034	3.5241	3.7755	3.7870	1.1104	1.7902	1.7938		2.2009	2.5173
C14	1.4850	2.0590	2.0651	2.5868	2.8374	2.7572	1.5536	2.1774	2.1766	1.5392	2.1981	2.1877	2.2009		1.1240
H15	2.1821	2.4122	2.4773	2.8614	3.2576	2.6125	2.1684	2.4634	3.0843	2.1691	2.5205	3.1007	2.5173	1.1240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.901	N1	C14	C10	108.997
N1	C14	H15	112.792	H2	N1	H3	104.181
H2	N1	C14	108.400	H3	N1	C14	108.926
N4	C7	H8	107.913	N4	C7	H9	107.402
N4	C7	C14	117.132	H5	N4	H6	105.461
H5	N4	C7	109.294	H6	N4	C7	109.643
C7	C14	C10	111.039	C7	C14	H15	107.066
H8	C7	H9	107.205	H8	C7	C14	108.402
H9	C7	C14	108.385	C10	C14	H15	108.055
H11	C10	H12	108.644	H11	C10	H13	107.517
H11	C10	C14	111.143	H12	C10	H13	107.801
H12	C10	C14	110.306	H13	C10	C14	111.304

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

using model chemistry: BLYP/cc-pVDZ

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	-0.116
2	H	0.037
3	H	0.057
4	N	-0.142
5	H	0.063
6	H	0.057
7	C	0.099
8	H	-0.008
9	H	-0.001
10	C	0.060
11	H	-0.000
12	H	0.009
13	H	-0.008
14	C	-0.059
15	H	-0.048

	x	y	z	Total
	0.693	1.099	1.511	1.993
CHELPG
AIM
ESP

	x	y	z
x	8.606	-0.245	-0.084
y	-0.245	7.979	0.035
z	-0.084	0.035	6.876

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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