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	-229.027415
Energy at 298.15K	-229.040099
HF Energy	-228.302238
Nuclear repulsion energy	195.386999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3415	0.53
2	A	3603	3398	0.15
3	A	3510	3310	0.40
4	A	3506	3306	0.37
5	A	3203	3020	20.67
6	A	3186	3004	25.28
7	A	3166	2985	23.09
8	A	3103	2927	36.38
9	A	3099	2923	11.89
10	A	2992	2821	71.36
11	A	1724	1626	5.51
12	A	1712	1614	63.67
13	A	1565	1476	3.94
14	A	1555	1467	4.95
15	A	1539	1451	0.80
16	A	1470	1387	5.11
17	A	1458	1375	9.49
18	A	1441	1359	8.15
19	A	1419	1338	5.20
20	A	1382	1303	9.23
21	A	1302	1228	0.93
22	A	1252	1181	4.79
23	A	1207	1139	5.52
24	A	1151	1085	7.25
25	A	1083	1021	14.10
26	A	1063	1002	2.86
27	A	998	941	18.18
28	A	957	902	143.49
29	A	926	873	86.76
30	A	883	833	71.78
31	A	832	784	48.20
32	A	508	479	4.28
33	A	487	459	23.20
34	A	384	362	42.86
35	A	377	356	17.26
36	A	266	251	6.95
37	A	262	247	31.79
38	A	238	225	33.52
39	A	127	120	7.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.463	1.379	-0.222
H2	-0.320	1.903	0.167
H3	1.302	1.876	0.078
N4	-2.044	-0.136	0.021
H5	-2.105	0.750	-0.477
H6	-2.176	0.063	1.012
C7	-0.731	-0.738	-0.206
H8	-0.737	-1.745	0.228
H9	-0.599	-0.845	-1.288
C10	1.767	-0.662	-0.036
H11	1.783	-1.693	0.329
H12	1.873	-0.670	-1.125
H13	2.632	-0.141	0.388
C14	0.469	0.028	0.348
H15	0.386	0.030	1.452

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0191	1.0197	2.9399	2.6560	3.1963	2.4310	3.3771	2.6852	2.4296	3.3889	2.6461	2.7180	1.4663	2.1510
H2	1.0191		1.6249	2.6741	2.2199	2.7457	2.6981	3.6717	3.1210	3.3132	4.1686	3.6187	3.5974	2.0418	2.3781
H3	1.0197	1.6249		3.9050	3.6305	4.0310	3.3235	4.1580	3.5887	2.5825	3.6097	2.8726	2.4355	2.0441	2.4759
N4	2.9399	2.6741	3.9050		1.0179	1.0193	1.4617	2.0829	2.0740	3.8483	4.1430	4.1159	4.6908	2.5402	2.8257
H5	2.6560	2.2199	3.6305	1.0179		1.6407	2.0425	2.9308	2.3377	4.1448	4.6613	4.2725	4.8966	2.7975	3.2315
H6	3.1963	2.7457	4.0310	1.0193	1.6407		2.0515	2.4394	2.9318	4.1439	4.3838	4.6358	4.8521	2.7270	2.5998
C7	2.4310	2.6981	3.3235	1.4617	2.0425	2.0515		1.0966	1.0952	2.5058	2.7422	2.7626	3.4673	1.5283	2.1417
H8	3.3771	3.6717	4.1580	2.0829	2.9308	2.4394	1.0966		1.7686	2.7417	2.5226	3.1305	3.7351	2.1482	2.4313
H9	2.6852	3.1210	3.5887	2.0740	2.3377	2.9318	1.0952	1.7686		2.6832	3.0011	2.4834	3.7072	2.1399	3.0399
C10	2.4296	3.3132	2.5825	3.8483	4.1448	4.1439	2.5058	2.7417	2.6832		1.0940	1.0936	1.0951	1.5199	2.1451
H11	3.3889	4.1686	3.6097	4.1430	4.6613	4.3838	2.7422	2.5226	3.0011	1.0940		1.7803	1.7703	2.1654	2.4860
H12	2.6461	3.6187	2.8726	4.1159	4.2725	4.6358	2.7626	3.1305	2.4834	1.0936	1.7803		1.7735	2.1511	3.0559
H13	2.7180	3.5974	2.4355	4.6908	4.8966	4.8521	3.4673	3.7351	3.7072	1.0951	1.7703	1.7735		2.1698	2.4907
C14	1.4663	2.0418	2.0441	2.5402	2.7975	2.7270	1.5283	2.1482	2.1399	1.5199	2.1654	2.1511	2.1698		1.1067
H15	2.1510	2.3781	2.4759	2.8257	3.2315	2.5998	2.1417	2.4313	3.0399	2.1451	2.4860	3.0559	2.4907	1.1067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.527	N1	C14	C10	108.890
N1	C14	H15	112.686	H2	N1	H3	105.680
H2	N1	C14	109.142	H3	N1	C14	109.302
N4	C7	H8	108.168	N4	C7	H9	107.550
N4	C7	C14	116.312	H5	N4	H6	107.289
H5	N4	C7	109.614	H6	N4	C7	110.284
C7	C14	C10	110.587	C7	C14	H15	107.668
H8	C7	H9	107.587	H8	C7	C14	108.737
H9	C7	C14	108.175	C10	C14	H15	108.487
H11	C10	H12	108.941	H11	C10	H13	107.933
H11	C10	C14	110.820	H12	C10	H13	108.251
H12	C10	C14	109.715	H13	C10	C14	111.106

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

using model chemistry: MP2/6-31G*

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 C3H10N2 (1,2-Diaminopropane)

using model chemistry: MP2/6-31G*

States and conformations

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