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	-229.203924
Energy at 298.15K	-229.216564
HF Energy	-228.335652
Nuclear repulsion energy	195.390767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3462	1.96
2	A	3696	3444	0.80
3	A	3612	3365	0.76
4	A	3609	3362	0.16
5	A	3217	2997	29.49
6	A	3204	2985	31.21
7	A	3187	2969	24.31
8	A	3130	2916	42.94
9	A	3122	2909	15.63
10	A	3033	2826	69.46
11	A	1721	1603	6.04
12	A	1711	1594	74.37
13	A	1555	1449	3.56
14	A	1548	1442	6.29
15	A	1535	1430	0.56
16	A	1478	1377	1.93
17	A	1463	1363	11.81
18	A	1441	1342	13.21
19	A	1417	1320	5.83
20	A	1388	1293	8.71
21	A	1299	1210	0.64
22	A	1247	1162	2.44
23	A	1210	1127	5.08
24	A	1150	1071	16.70
25	A	1079	1005	8.99
26	A	1059	986	1.70
27	A	991	923	3.79
28	A	929	866	71.63
29	A	904	842	82.55
30	A	869	809	95.96
31	A	812	756	105.12
32	A	507	472	1.00
33	A	483	450	18.75
34	A	381	355	1.12
35	A	345	322	56.10
36	A	268	250	20.72
37	A	256	238	21.46
38	A	229	214	20.71
39	A	131	122	4.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.501	1.386	-0.212
H2	-0.257	1.948	0.153
H3	1.362	1.852	0.042
N4	-2.053	-0.126	0.031
H5	-2.167	0.749	-0.461
H6	-2.213	0.030	1.018
C7	-0.743	-0.719	-0.222
H8	-0.743	-1.731	0.186
H9	-0.619	-0.803	-1.302
C10	1.757	-0.690	-0.028
H11	1.747	-1.714	0.342
H12	1.875	-0.708	-1.110
H13	2.622	-0.186	0.402
C14	0.467	0.029	0.342
H15	0.375	0.031	1.438

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0117	1.0120	2.9777	2.7545	3.2739	2.4453	3.3799	2.6889	2.4333	3.3869	2.6610	2.7104	1.4661	2.1384
H2	1.0117		1.6262	2.7457	2.3370	2.8727	2.7367	3.7111	3.1320	3.3238	4.1790	3.6328	3.5923	2.0596	2.3926
H3	1.0120	1.6262		3.9468	3.7321	4.1303	3.3341	4.1591	3.5747	2.5741	3.6001	2.8545	2.4232	2.0538	2.4981
N4	2.9777	2.7457	3.9468		1.0106	1.0118	1.4600	2.0775	2.0717	3.8515	4.1301	4.1318	4.6897	2.5433	2.8102
H5	2.7545	2.3370	3.7321	1.0106		1.6453	2.0596	2.9324	2.3478	4.2020	4.6941	4.3459	4.9553	2.8463	3.2535
H6	3.2739	2.8727	4.1303	1.0118	1.6453		2.0641	2.4403	2.9356	4.1681	4.3800	4.6681	4.8789	2.7639	2.6221
C7	2.4453	2.7367	3.3341	1.4600	2.0596	2.0641		1.0912	1.0904	2.5074	2.7401	2.7650	3.4636	1.5301	2.1373
H8	3.3799	3.7111	4.1591	2.0775	2.9324	2.4403	1.0912		1.7587	2.7165	2.4952	3.0959	3.7093	2.1416	2.4339
H9	2.6889	3.1320	3.5747	2.0717	2.3478	2.9356	1.0904	1.7587		2.6978	3.0215	2.5030	3.7129	2.1381	3.0313
C10	2.4333	3.3238	2.5741	3.8515	4.2020	4.1681	2.5074	2.7165	2.6978		1.0889	1.0892	1.0899	1.5225	2.1397
H11	3.3869	4.1790	3.6001	4.1301	4.6941	4.3800	2.7401	2.4952	3.0215	1.0889		1.7713	1.7622	2.1629	2.4762
H12	2.6610	3.6328	2.8545	4.1318	4.3459	4.6681	2.7650	3.0959	2.5030	1.0892	1.7713		1.7660	2.1533	3.0482
H13	2.7104	3.5923	2.4232	4.6897	4.9553	4.8789	3.4636	3.7093	3.7129	1.0899	1.7622	1.7660		2.1667	2.4835
C14	1.4661	2.0596	2.0538	2.5433	2.8463	2.7639	1.5301	2.1416	2.1381	1.5225	2.1629	2.1533	2.1667		1.0998
H15	2.1384	2.3926	2.4981	2.8102	3.2535	2.6221	2.1373	2.4339	3.0313	2.1397	2.4762	3.0482	2.4835	1.0998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.382	N1	C14	C10	108.999
N1	C14	H15	112.113	H2	N1	H3	106.942
H2	N1	C14	111.120	H3	N1	C14	110.608
N4	C7	H8	108.173	N4	C7	H9	107.762
N4	C7	C14	116.529	H5	N4	H6	108.894
H5	N4	C7	111.655	H6	N4	C7	111.965
C7	C14	C10	110.453	C7	C14	H15	107.599
H8	C7	H9	107.445	H8	C7	C14	108.412
H9	C7	C14	108.185	C10	C14	H15	108.284
H11	C10	H12	108.831	H11	C10	H13	107.959
H11	C10	C14	110.748	H12	C10	H13	108.278
H12	C10	C14	109.962	H13	C10	C14	110.987

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

using model chemistry: MP3=FULL/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

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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