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	-229.572003
Energy at 298.15K	-229.584375
Nuclear repulsion energy	194.251840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3443	1.21
2	A	3461	3425	1.54
3	A	3388	3353	8.85
4	A	3386	3350	5.47
5	A	3044	3013	34.29
6	A	3028	2997	37.32
7	A	3005	2974	30.92
8	A	2964	2933	42.97
9	A	2956	2925	31.19
10	A	2819	2790	98.15
11	A	1666	1648	6.86
12	A	1654	1637	67.91
13	A	1471	1455	5.18
14	A	1457	1442	7.00
15	A	1432	1417	1.34
16	A	1375	1360	5.18
17	A	1370	1355	2.54
18	A	1362	1348	10.11
19	A	1334	1320	11.66
20	A	1304	1290	7.14
21	A	1239	1226	1.74
22	A	1181	1169	3.66
23	A	1137	1125	2.97
24	A	1089	1078	9.50
25	A	1029	1018	13.00
26	A	1000	990	0.87
27	A	937	927	18.07
28	A	890	881	93.35
29	A	864	855	91.25
30	A	819	810	94.72
31	A	777	769	71.60
32	A	482	477	4.88
33	A	459	454	23.06
34	A	371	367	54.37
35	A	356	352	0.94
36	A	249	247	3.38
37	A	234	232	34.30
38	A	214	212	30.62
39	A	118	116	7.76

Atom	x (Å)	y (Å)	z (Å)
N1	0.473	1.390	-0.222
H2	-0.309	1.915	0.181
H3	1.320	1.885	0.074
N4	-2.062	-0.136	0.018
H5	-2.132	0.743	-0.499
H6	-2.202	0.079	1.010
C7	-0.743	-0.738	-0.197
H8	-0.750	-1.750	0.245
H9	-0.612	-0.863	-1.286
C10	1.777	-0.672	-0.039
H11	1.784	-1.716	0.312
H12	1.898	-0.670	-1.134
H13	2.656	-0.170	0.399
C14	0.478	0.032	0.347
H15	0.399	0.037	1.461

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0246	1.0243	2.9687	2.6987	3.2241	2.4513	3.4025	2.7178	2.4468	3.4135	2.6655	2.7539	1.4731	2.1618
H2	1.0246		1.6322	2.7033	2.2718	2.7647	2.7151	3.6925	3.1566	3.3306	4.1931	3.6444	3.6310	2.0478	2.3814
H3	1.0243	1.6322		3.9396	3.6806	4.0669	3.3477	4.1864	3.6238	2.5999	3.6383	2.8844	2.4724	2.0536	2.4874
N4	2.9687	2.7033	3.9396		1.0230	1.0244	1.4652	2.0918	2.0812	3.8760	4.1675	4.1580	4.7327	2.5658	2.8582
H5	2.6987	2.2718	3.6806	1.0230		1.6501	2.0529	2.9463	2.3476	4.1828	4.6947	4.3175	4.9562	2.8343	3.2791
H6	3.2241	2.7647	4.0669	1.0244	1.6501		2.0626	2.4579	2.9476	4.1830	4.4270	4.6869	4.9026	2.7610	2.6411
C7	2.4513	2.7151	3.3477	1.4652	2.0529	2.0626		1.1046	1.1037	2.5258	2.7570	2.8029	3.4971	1.5424	2.1580
H8	3.4025	3.6925	4.1864	2.0918	2.9463	2.4579	1.1046		1.7746	2.7618	2.5349	3.1747	3.7576	2.1663	2.4482
H9	2.7178	3.1566	3.6238	2.0812	2.3476	2.9476	1.1037	1.7746		2.7016	3.0033	2.5218	3.7412	2.1575	3.0627
C10	2.4468	3.3306	2.5999	3.8760	4.1828	4.1830	2.5258	2.7618	2.7016		1.1012	1.1017	1.1027	1.5272	2.1561
H11	3.4135	4.1931	3.6383	4.1675	4.6947	4.4270	2.7570	2.5349	3.0033	1.1012		1.7880	1.7771	2.1822	2.5116
H12	2.6655	3.6444	2.8844	4.1580	4.3175	4.6869	2.8029	3.1747	2.5218	1.1017	1.7880		1.7813	2.1686	3.0786
H13	2.7539	3.6310	2.4724	4.7327	4.9562	4.9026	3.4971	3.7576	3.7412	1.1027	1.7771	1.7813		2.1881	2.5023
C14	1.4731	2.0478	2.0536	2.5658	2.8343	2.7610	1.5424	2.1663	2.1575	1.5272	2.1822	2.1686	2.1881		1.1169
H15	2.1618	2.3814	2.4874	2.8582	3.2791	2.6411	2.1580	2.4482	3.0627	2.1561	2.5116	3.0786	2.5023	1.1169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.743	N1	C14	C10	109.264
N1	C14	H15	112.436	H2	N1	H3	105.620
H2	N1	C14	108.820	H3	N1	C14	109.316
N4	C7	H8	108.161	N4	C7	H9	107.389
N4	C7	C14	117.082	H5	N4	H6	107.411
H5	N4	C7	109.917	H6	N4	C7	110.644
C7	C14	C10	110.740	C7	C14	H15	107.399
H8	C7	H9	106.955	H8	C7	C14	108.719
H9	C7	C14	108.103	C10	C14	H15	108.258
H11	C10	H12	108.516	H11	C10	H13	107.476
H11	C10	C14	111.210	H12	C10	H13	107.817
H12	C10	C14	110.099	H13	C10	C14	111.590

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

using model chemistry: PBEPBE/6-311G*

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	-0.722
2	H	0.292
3	H	0.315
4	N	-0.711
5	H	0.309
6	H	0.300
7	C	-0.260
8	H	0.208
9	H	0.215
10	C	-0.634
11	H	0.214
12	H	0.222
13	H	0.209
14	C	-0.127
15	H	0.170

	x	y	z	Total
	0.936	1.205	1.740	2.314
CHELPG
AIM
ESP

	x	y	z
x	8.734	-0.219	-0.073
y	-0.219	8.019	0.012
z	-0.073	0.012	7.025

<r²>	144.993
(<r²>)^1/2	12.041

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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