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	-229.697370
Energy at 298.15K	-229.709875
Nuclear repulsion energy	195.979870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3426	0.01
2	A	3598	3416	0.33
3	A	3513	3335	2.07
4	A	3510	3332	1.02
5	A	3164	3003	26.59
6	A	3148	2988	30.90
7	A	3126	2967	29.39
8	A	3075	2919	42.30
9	A	3071	2915	19.90
10	A	2945	2796	86.11
11	A	1705	1619	4.69
12	A	1691	1606	61.94
13	A	1530	1453	2.86
14	A	1518	1441	5.37
15	A	1501	1425	0.67
16	A	1444	1370	2.58
17	A	1429	1356	14.62
18	A	1415	1343	4.12
19	A	1394	1324	9.49
20	A	1357	1288	11.81
21	A	1280	1215	1.22
22	A	1224	1162	4.73
23	A	1192	1131	6.47
24	A	1141	1083	11.74
25	A	1061	1007	12.45
26	A	1041	988	1.50
27	A	973	924	11.79
28	A	924	877	105.65
29	A	894	849	89.40
30	A	857	813	76.50
31	A	807	766	82.17
32	A	494	469	3.30
33	A	467	443	22.47
34	A	375	356	62.62
35	A	362	343	0.76
36	A	262	249	14.00
37	A	241	229	35.06
38	A	226	214	19.10
39	A	116	110	8.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.453	1.378	-0.219
H2	-0.327	1.896	0.174
H3	1.290	1.880	0.063
N4	-2.037	-0.137	0.015
H5	-2.095	0.736	-0.498
H6	-2.179	0.079	0.997
C7	-0.732	-0.742	-0.193
H8	-0.740	-1.742	0.255
H9	-0.598	-0.873	-1.272
C10	1.768	-0.657	-0.040
H11	1.785	-1.689	0.319
H12	1.876	-0.663	-1.128
H13	2.636	-0.143	0.383
C14	0.471	0.032	0.347
H15	0.398	0.037	1.451

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0154	1.0155	2.9243	2.6431	3.1774	2.4290	3.3732	2.6981	2.4287	3.3860	2.6492	2.7273	1.4596	2.1419
H2	1.0154		1.6200	2.6620	2.2199	2.7225	2.6944	3.6621	3.1354	3.3089	4.1629	3.6193	3.6024	2.0348	2.3687
H3	1.0155	1.6200		3.8909	3.6170	4.0188	3.3212	4.1562	3.5951	2.5836	3.6122	2.8693	2.4510	2.0407	2.4736
N4	2.9243	2.6620	3.8909		1.0146	1.0157	1.4530	2.0771	2.0654	3.8406	4.1359	4.1106	4.6877	2.5361	2.8322
H5	2.6431	2.2199	3.6170	1.0146		1.6356	2.0335	2.9228	2.3294	4.1320	4.6478	4.2576	4.8925	2.7927	3.2412
H6	3.1774	2.7225	4.0188	1.0157	1.6356		2.0458	2.4371	2.9245	4.1471	4.3932	4.6385	4.8596	2.7298	2.6173
C7	2.4290	2.6944	3.3212	1.4530	2.0335	2.0458		1.0954	1.0945	2.5063	2.7375	2.7721	3.4696	1.5300	2.1419
H8	3.3732	3.6621	4.1562	2.0771	2.9228	2.4371	1.0954		1.7618	2.7482	2.5259	3.1492	3.7377	2.1502	2.4269
H9	2.6981	3.1354	3.5951	2.0654	2.3294	2.9245	1.0945	1.7618		2.6762	2.9789	2.4875	3.7058	2.1411	3.0385
C10	2.4287	3.3089	2.5836	3.8406	4.1320	4.1471	2.5063	2.7482	2.6762		1.0929	1.0932	1.0942	1.5184	2.1405
H11	3.3860	4.1629	3.6122	4.1359	4.6478	4.3932	2.7375	2.5259	2.9789	1.0929		1.7756	1.7662	2.1651	2.4867
H12	2.6492	3.6193	2.8693	4.1106	4.2576	4.6385	2.7721	3.1492	2.4875	1.0932	1.7756		1.7698	2.1526	3.0540
H13	2.7273	3.6024	2.4510	4.6877	4.8925	4.8596	3.4696	3.7377	3.7058	1.0942	1.7662	1.7698		2.1720	2.4865
C14	1.4596	2.0348	2.0407	2.5361	2.7927	2.7298	1.5300	2.1502	2.1411	1.5184	2.1651	2.1526	2.1720		1.1062
H15	2.1419	2.3687	2.4736	2.8322	3.2412	2.6173	2.1419	2.4269	3.0385	2.1405	2.4867	3.0540	2.4865	1.1062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.651	N1	C14	C10	109.267
N1	C14	H15	112.460	H2	N1	H3	105.815
H2	N1	C14	109.277	H3	N1	C14	109.773
N4	C7	H8	108.371	N4	C7	H9	107.504
N4	C7	C14	116.438	H5	N4	H6	107.337
H5	N4	C7	109.710	H6	N4	C7	110.675
C7	C14	C10	110.608	C7	C14	H15	107.591
H8	C7	H9	107.129	H8	C7	C14	108.841
H9	C7	C14	108.187	C10	C14	H15	108.261
H11	C10	H12	108.628	H11	C10	H13	107.716
H11	C10	C14	110.971	H12	C10	H13	108.013
H12	C10	C14	109.959	H13	C10	C14	111.449

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

using model chemistry: B1B95/6-31G*

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

Number	Element	Mulliken
1	N	-0.739
2	H	0.295
3	H	0.311
4	N	-0.740
5	H	0.314
6	H	0.302
7	C	-0.158
8	H	0.154
9	H	0.168
10	C	-0.493
11	H	0.163
12	H	0.176
13	H	0.155
14	C	-0.028
15	H	0.120

	x	y	z	Total
	1.048	1.200	1.756	2.371
CHELPG
AIM
ESP

	x	y	z
x	7.569	-0.232	-0.123
y	-0.232	7.021	-0.085
z	-0.123	-0.085	6.136

<r²>	142.055
(<r²>)^1/2	11.919

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

using model chemistry: B1B95/6-31G*

States and conformations

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