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	-229.935511
Energy at 298.15K	-229.947936
HF Energy	-229.935511
Nuclear repulsion energy	194.852737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3582	3465	1.70
2	A	3568	3452	1.31
3	A	3497	3383	2.06
4	A	3495	3381	0.09
5	A	3094	2993	31.64
6	A	3081	2981	31.94
7	A	3063	2963	22.24
8	A	3025	2927	45.99
9	A	3019	2921	15.50
10	A	2907	2812	73.21
11	A	1654	1600	9.58
12	A	1649	1595	49.75
13	A	1501	1452	3.29
14	A	1492	1444	6.33
15	A	1478	1430	0.62
16	A	1411	1365	8.05
17	A	1407	1362	2.90
18	A	1392	1347	6.84
19	A	1369	1324	11.33
20	A	1346	1302	6.74
21	A	1260	1219	1.06
22	A	1200	1161	2.23
23	A	1160	1122	4.85
24	A	1091	1055	20.97
25	A	1047	1013	7.14
26	A	1011	978	1.83
27	A	945	914	3.47
28	A	889	860	17.00
29	A	861	833	83.29
30	A	813	786	94.42
31	A	764	739	117.19
32	A	490	474	0.53
33	A	469	454	18.29
34	A	367	355	2.25
35	A	329	319	42.19
36	A	260	251	11.91
37	A	234	226	19.59
38	A	213	206	19.01
39	A	121	117	3.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.524	1.394	-0.218
H2	-0.243	1.955	0.136
H3	1.374	1.862	0.077
N4	-2.067	-0.126	0.039
H5	-2.175	0.767	-0.426
H6	-2.213	0.023	1.032
C7	-0.752	-0.709	-0.232
H8	-0.750	-1.728	0.163
H9	-0.639	-0.784	-1.316
C10	1.754	-0.708	-0.020
H11	1.730	-1.733	0.351
H12	1.891	-0.733	-1.103
H13	2.626	-0.217	0.419
C14	0.469	0.031	0.334
H15	0.371	0.038	1.432

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0140	1.0142	3.0156	2.7784	3.3064	2.4601	3.3933	2.7022	2.4432	3.3991	2.6787	2.7232	1.4712	2.1403
H2	1.0140		1.6206	2.7695	2.3360	2.9011	2.7371	3.7179	3.1250	3.3322	4.1879	3.6487	3.6092	2.0610	2.3936
H3	1.0142	1.6206		3.9750	3.7476	4.1426	3.3510	4.1725	3.6049	2.6000	3.6234	2.8975	2.4511	2.0589	2.4836
N4	3.0156	2.7695	3.9750		1.0130	1.0145	1.4640	2.0779	2.0757	3.8663	4.1350	4.1644	4.7093	2.5585	2.8130
H5	2.7784	2.3360	3.7476	1.0130		1.6371	2.0595	2.9334	2.3574	4.2164	4.7011	4.3864	4.9724	2.8475	3.2344
H6	3.3064	2.9011	4.1426	1.0145	1.6371		2.0657	2.4417	2.9394	4.1691	4.3694	4.6873	4.8832	2.7714	2.6147
C7	2.4601	2.7371	3.3510	1.4640	2.0595	2.0657		1.0929	1.0923	2.5155	2.7474	2.7831	3.4748	1.5360	2.1420
H8	3.3933	3.7179	4.1725	2.0779	2.9334	2.4417	1.0929		1.7581	2.7103	2.4867	3.0930	3.7070	2.1469	2.4467
H9	2.7022	3.1250	3.6049	2.0757	2.3574	2.9394	1.0923	1.7581		2.7225	3.0480	2.5396	3.7398	2.1478	3.0406
C10	2.4432	3.3322	2.6000	3.8663	4.2164	4.1691	2.5155	2.7103	2.7225		1.0908	1.0912	1.0919	1.5242	2.1399
H11	3.3991	4.1879	3.6234	4.1350	4.7011	4.3694	2.7474	2.4867	3.0480	1.0908		1.7718	1.7621	2.1682	2.4803
H12	2.6787	3.6487	2.8975	4.1644	4.3864	4.6873	2.7831	3.0930	2.5396	1.0912	1.7718		1.7662	2.1608	3.0543
H13	2.7232	3.6092	2.4511	4.7093	4.9724	4.8832	3.4748	3.7070	3.7398	1.0919	1.7621	1.7662		2.1724	2.4851
C14	1.4712	2.0610	2.0589	2.5585	2.8475	2.7714	1.5360	2.1469	2.1478	1.5242	2.1682	2.1608	2.1724		1.1024
H15	2.1403	2.3936	2.4836	2.8130	3.2344	2.6147	2.1420	2.4467	3.0406	2.1399	2.4803	3.0543	2.4851	1.1024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.762	N1	C14	C10	109.287
N1	C14	H15	111.738	H2	N1	H3	106.083
H2	N1	C14	110.708	H3	N1	C14	110.518
N4	C7	H8	107.834	N4	C7	H9	107.698
N4	C7	C14	117.022	H5	N4	H6	107.693
H5	N4	C7	111.184	H6	N4	C7	111.626
C7	C14	C10	110.571	C7	C14	H15	107.415
H8	C7	H9	107.135	H8	C7	C14	108.326
H9	C7	C14	108.425	C10	C14	H15	108.046
H11	C10	H12	108.592	H11	C10	H13	107.665
H11	C10	C14	110.937	H12	C10	H13	108.003
H12	C10	C14	110.326	H13	C10	C14	111.207

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

using model chemistry: B3LYP/aug-cc-pVTZ

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 C3H10N2 (1,2-Diaminopropane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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