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	-229.731409
Energy at 298.15K	-229.743866
Nuclear repulsion energy	195.542981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3490	2.26
2	A	3627	3469	1.54
3	A	3543	3389	0.62
4	A	3537	3384	0.48
5	A	3144	3008	26.59
6	A	3131	2995	30.44
7	A	3108	2973	27.25
8	A	3055	2923	50.75
9	A	3051	2919	16.58
10	A	2938	2810	84.87
11	A	1662	1590	5.01
12	A	1651	1579	77.92
13	A	1499	1434	4.15
14	A	1489	1424	7.91
15	A	1471	1407	1.09
16	A	1417	1355	2.61
17	A	1402	1341	17.37
18	A	1390	1330	5.65
19	A	1368	1309	12.65
20	A	1335	1277	7.81
21	A	1256	1201	1.17
22	A	1200	1148	2.45
23	A	1176	1125	6.29
24	A	1128	1079	23.28
25	A	1048	1002	10.17
26	A	1022	978	0.91
27	A	955	914	2.68
28	A	887	848	25.27
29	A	869	831	87.94
30	A	820	784	100.87
31	A	775	741	151.86
32	A	494	472	2.77
33	A	464	444	22.94
34	A	364	348	11.21
35	A	361	345	44.66
36	A	258	247	15.08
37	A	239	229	28.25
38	A	217	207	20.73
39	A	128	123	4.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.486	1.383	-0.212
H2	-0.287	1.930	0.152
H3	1.337	1.869	0.047
N4	-2.045	-0.132	0.026
H5	-2.159	0.736	-0.483
H6	-2.214	0.042	1.011
C7	-0.740	-0.724	-0.210
H8	-0.741	-1.736	0.210
H9	-0.613	-0.824	-1.293
C10	1.760	-0.680	-0.033
H11	1.758	-1.710	0.333
H12	1.877	-0.696	-1.120
H13	2.633	-0.177	0.394
C14	0.470	0.032	0.344
H15	0.385	0.037	1.446

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0143	1.0141	2.9586	2.7361	3.2526	2.4373	3.3778	2.6922	2.4310	3.3881	2.6610	2.7226	1.4606	2.1375
H2	1.0143		1.6287	2.7121	2.3092	2.8310	2.7165	3.6943	3.1273	3.3219	4.1789	3.6325	3.6093	2.0527	2.3894
H3	1.0141	1.6287		3.9295	3.7131	4.1081	3.3324	4.1645	3.5852	2.5851	3.6151	2.8694	2.4473	2.0530	2.4942
N4	2.9586	2.7121	3.9295		1.0126	1.0137	1.4524	2.0752	2.0667	3.8444	4.1286	4.1245	4.6924	2.5405	2.8190
H5	2.7361	2.3092	3.7131	1.0126		1.6479	2.0542	2.9326	2.3411	4.1910	4.6894	4.3293	4.9565	2.8449	3.2681
H6	3.2526	2.8310	4.1081	1.0137	1.6479		2.0616	2.4436	2.9363	4.1714	4.3936	4.6710	4.8908	2.7661	2.6349
C7	2.4373	2.7165	3.3324	1.4524	2.0542	2.0616		1.0957	1.0951	2.5065	2.7398	2.7704	3.4699	1.5308	2.1418
H8	3.3778	3.6943	4.1645	2.0752	2.9326	2.4436	1.0957		1.7629	2.7258	2.5024	3.1152	3.7213	2.1474	2.4371
H9	2.6922	3.1273	3.5852	2.0667	2.3411	2.9363	1.0951	1.7629		2.6908	3.0085	2.4990	3.7153	2.1416	3.0400
C10	2.4310	3.3219	2.5851	3.8444	4.1910	4.1714	2.5065	2.7258	2.6908		1.0931	1.0938	1.0941	1.5200	2.1428
H11	3.3881	4.1789	3.6151	4.1286	4.6894	4.3936	2.7398	2.5024	3.0085	1.0931		1.7760	1.7657	2.1659	2.4851
H12	2.6610	3.6325	2.8694	4.1245	4.3293	4.6710	2.7704	3.1152	2.4990	1.0938	1.7760		1.7705	2.1563	3.0575
H13	2.7226	3.6093	2.4473	4.6924	4.9565	4.8908	3.4699	3.7213	3.7153	1.0941	1.7657	1.7705		2.1731	2.4912
C14	1.4606	2.0527	2.0530	2.5405	2.8449	2.7661	1.5308	2.1474	2.1416	1.5200	2.1659	2.1563	2.1731		1.1057
H15	2.1375	2.3894	2.4942	2.8190	3.2681	2.6349	2.1418	2.4371	3.0400	2.1428	2.4851	3.0575	2.4912	1.1057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.106	N1	C14	C10	109.275
N1	C14	H15	112.052	H2	N1	H3	106.825
H2	N1	C14	110.783	H3	N1	C14	110.822
N4	C7	H8	108.237	N4	C7	H9	107.614
N4	C7	C14	116.750	H5	N4	H6	108.832
H5	N4	C7	111.637	H6	N4	C7	112.212
C7	C14	C10	110.485	C7	C14	H15	107.562
H8	C7	H9	107.155	H8	C7	C14	108.557
H9	C7	C14	108.146	C10	C14	H15	108.352
H11	C10	H12	108.604	H11	C10	H13	107.658
H11	C10	C14	110.905	H12	C10	H13	108.044
H12	C10	C14	110.101	H13	C10	C14	111.421

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

using model chemistry: B1B95/6-31+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

Number	Element	Mulliken
1	N	-0.607
2	H	0.281
3	H	0.286
4	N	-0.656
5	H	0.299
6	H	0.291
7	C	-0.241
8	H	0.147
9	H	0.161
10	C	-0.597
11	H	0.158
12	H	0.176
13	H	0.150
14	C	0.023
15	H	0.129

	x	y	z	Total
	1.063	1.026	1.742	2.284
CHELPG
AIM
ESP

	x	y	z
x	8.967	-0.072	-0.023
y	-0.072	8.162	-0.015
z	-0.023	-0.015	7.536

<r²>	143.658
(<r²>)^1/2	11.986

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

using model chemistry: B1B95/6-31+G**

States and conformations

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