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	-229.938965
Energy at 298.15K	-229.951402
HF Energy	-229.938965
Nuclear repulsion energy	194.944699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3450	0.84
2	A	3570	3436	0.69
3	A	3498	3368	1.32
4	A	3497	3366	0.12
5	A	3098	2982	32.29
6	A	3085	2970	32.77
7	A	3066	2951	24.29
8	A	3028	2915	43.50
9	A	3022	2909	19.60
10	A	2906	2798	76.72
11	A	1656	1594	8.27
12	A	1650	1588	50.74
13	A	1502	1446	3.33
14	A	1493	1437	6.13
15	A	1479	1423	0.60
16	A	1413	1360	7.14
17	A	1409	1357	4.47
18	A	1395	1342	6.37
19	A	1372	1321	9.42
20	A	1348	1297	7.29
21	A	1262	1215	0.89
22	A	1202	1157	3.06
23	A	1162	1119	4.40
24	A	1096	1055	17.75
25	A	1050	1011	8.56
26	A	1014	976	1.53
27	A	947	912	4.83
28	A	893	860	27.67
29	A	868	835	90.53
30	A	820	790	100.86
31	A	772	744	114.59
32	A	491	473	0.43
33	A	470	453	19.04
34	A	367	354	2.37
35	A	338	326	44.40
36	A	260	250	11.10
37	A	237	228	24.56
38	A	218	209	17.33
39	A	122	117	3.24

Atom	x (Å)	y (Å)	z (Å)
N1	0.519	1.394	-0.217
H2	-0.241	1.955	0.150
H3	1.372	1.862	0.069
N4	-2.069	-0.125	0.033
H5	-2.169	0.760	-0.450
H6	-2.215	0.047	1.022
C7	-0.753	-0.716	-0.221
H8	-0.759	-1.729	0.190
H9	-0.636	-0.810	-1.303
C10	1.759	-0.704	-0.025
H11	1.742	-1.730	0.345
H12	1.889	-0.727	-1.108
H13	2.631	-0.211	0.409
C14	0.471	0.030	0.335
H15	0.380	0.039	1.434

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0139	1.0144	3.0114	2.7718	3.2904	2.4635	3.3983	2.7151	2.4438	3.4011	2.6771	2.7250	1.4719	2.1401
H2	1.0139		1.6181	2.7714	2.3462	2.8808	2.7445	3.7202	3.1486	3.3316	4.1892	3.6487	3.6066	2.0607	2.3887
H3	1.0144	1.6181		3.9742	3.7451	4.1323	3.3540	4.1777	3.6138	2.5970	3.6221	2.8908	2.4493	2.0596	2.4848
N4	3.0114	2.7714	3.9742		1.0128	1.0145	1.4644	2.0771	2.0755	3.8716	4.1467	4.1630	4.7159	2.5622	2.8261
H5	2.7718	2.3462	3.7451	1.0128		1.6362	2.0576	2.9312	2.3544	4.2129	4.7036	4.3716	4.9720	2.8488	3.2504
H6	3.2904	2.8808	4.1323	1.0145	1.6362		2.0646	2.4423	2.9383	4.1773	4.3899	4.6883	4.8916	2.7723	2.6275
C7	2.4635	2.7445	3.3540	1.4644	2.0576	2.0646		1.0934	1.0926	2.5196	2.7521	2.7874	3.4793	1.5371	2.1428
H8	3.3983	3.7202	4.1777	2.0771	2.9312	2.4423	1.0934		1.7575	2.7264	2.5050	3.1145	3.7205	2.1505	2.4427
H9	2.7151	3.1486	3.6138	2.0755	2.3544	2.9383	1.0926	1.7575		2.7164	3.0356	2.5340	3.7369	2.1478	3.0403
C10	2.4438	3.3316	2.5970	3.8716	4.2129	4.1773	2.5196	2.7264	2.7164		1.0910	1.0912	1.0921	1.5254	2.1403
H11	3.4011	4.1892	3.6221	4.1467	4.7036	4.3899	2.7521	2.5050	3.0356	1.0910		1.7718	1.7617	2.1710	2.4839
H12	2.6771	3.6487	2.8908	4.1630	4.3716	4.6883	2.7874	3.1145	2.5340	1.0912	1.7718		1.7659	2.1602	3.0538
H13	2.7250	3.6066	2.4493	4.7159	4.9720	4.8916	3.4793	3.7205	3.7369	1.0921	1.7617	1.7659		2.1751	2.4861
C14	1.4719	2.0607	2.0596	2.5622	2.8488	2.7723	1.5371	2.1505	2.1478	1.5254	2.1710	2.1602	2.1751		1.1029
H15	2.1401	2.3887	2.4848	2.8261	3.2504	2.6275	2.1428	2.4427	3.0403	2.1403	2.4839	3.0538	2.4861	1.1029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.897	N1	C14	C10	109.228
N1	C14	H15	111.637	H2	N1	H3	105.836
H2	N1	C14	110.640	H3	N1	C14	110.519
N4	C7	H8	107.712	N4	C7	H9	107.637
N4	C7	C14	117.202	H5	N4	H6	107.624
H5	N4	C7	111.005	H6	N4	C7	111.504
C7	C14	C10	110.717	C7	C14	H15	107.377
H8	C7	H9	107.026	H8	C7	C14	108.503
H9	C7	C14	108.334	C10	C14	H15	107.963
H11	C10	H12	108.574	H11	C10	H13	107.602
H11	C10	C14	111.065	H12	C10	H13	107.963
H12	C10	C14	110.193	H13	C10	C14	111.327

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.361
2	H	0.104
3	H	0.120
4	N	-0.345
5	H	0.122
6	H	0.116
7	C	-0.023
8	H	0.064
9	H	0.069
10	C	-0.274
11	H	0.072
12	H	0.086
13	H	0.070
14	C	0.136
15	H	0.043

	x	y	z	Total
	0.877	0.960	1.607	2.067
CHELPG
AIM
ESP

	x	y	z
x	9.186	-0.181	-0.059
y	-0.181	8.416	-0.002
z	-0.059	-0.002	7.456

<r²>	144.712
(<r²>)^1/2	12.030

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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