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	-227.038407
Energy at 298.15K	-227.051067
Nuclear repulsion energy	195.149668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3446	2.43
2	A	3763	3408	0.35
3	A	3693	3344	0.45
4	A	3670	3323	0.65
5	A	3276	2967	59.40
6	A	3267	2959	1.28
7	A	3248	2941	39.59
8	A	3214	2910	41.83
9	A	3195	2893	21.65
10	A	3109	2816	77.82
11	A	1842	1668	31.56
12	A	1832	1659	29.06
13	A	1675	1517	4.95
14	A	1663	1506	4.69
15	A	1643	1488	1.00
16	A	1569	1421	11.10
17	A	1538	1392	1.57
18	A	1529	1385	12.98
19	A	1496	1355	5.47
20	A	1478	1339	7.99
21	A	1370	1241	0.72
22	A	1307	1184	4.45
23	A	1247	1129	1.20
24	A	1151	1042	16.42
25	A	1130	1023	11.64
26	A	1084	982	1.18
27	A	1004	910	3.70
28	A	955	865	6.66
29	A	885	802	38.77
30	A	801	725	180.53
31	A	637	577	310.53
32	A	518	469	9.63
33	A	485	439	26.75
34	A	393	356	0.86
35	A	371	336	78.57
36	A	277	251	7.41
37	A	259	234	3.58
38	A	224	203	88.86
39	A	130	118	8.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.471	1.386	-0.191
H2	-0.344	1.912	0.069
H3	1.307	1.904	0.015
N4	-2.037	-0.128	0.037
H5	-2.240	0.689	-0.504
H6	-2.278	-0.030	1.006
C7	-0.728	-0.735	-0.227
H8	-0.735	-1.749	0.156
H9	-0.595	-0.778	-1.300
C10	1.782	-0.665	-0.038
H11	1.798	-1.696	0.299
H12	1.879	-0.641	-1.116
H13	2.637	-0.156	0.395
C14	0.472	0.021	0.365
H15	0.385	0.012	1.453

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0042	1.0051	2.9386	2.8165	3.3157	2.4370	3.3769	2.6552	2.4396	3.3914	2.6359	2.7226	1.4736	2.1447
H2	1.0042		1.6525	2.6518	2.3282	2.8968	2.6916	3.6832	3.0293	3.3432	4.2027	3.5869	3.6426	2.0810	2.4618
H3	1.0051	1.6525		3.9137	3.7855	4.1927	3.3416	4.1873	3.5412	2.6130	3.6439	2.8425	2.4803	2.0887	2.5494
N4	2.9386	2.6518	3.9137		1.0012	1.0025	1.4669	2.0825	2.0714	3.8578	4.1520	4.1148	4.6880	2.5356	2.8095
H5	2.8165	2.3282	3.7855	1.0012		1.6730	2.0954	2.9403	2.3434	4.2697	4.7584	4.3715	5.0306	2.9257	3.3442
H6	3.3157	2.8968	4.1927	1.0025	1.6730		2.1021	2.4608	2.9508	4.2400	4.4600	4.7072	4.9544	2.8249	2.7011
C7	2.4370	2.6916	3.3416	1.4669	2.0954	2.1021		1.0840	1.0816	2.5186	2.7540	2.7564	3.4710	1.5378	2.1498
H8	3.3769	3.6832	4.1873	2.0825	2.9403	2.4608	1.0840		1.7557	2.7474	2.5381	3.1116	3.7372	2.1530	2.4569
H9	2.6552	3.0293	3.5412	2.0714	2.3434	2.9508	1.0816	1.7557		2.6937	3.0212	2.4847	3.7021	2.1329	3.0272
C10	2.4396	3.3432	2.6130	3.8578	4.2697	4.2400	2.5186	2.7474	2.6937		1.0844	1.0831	1.0852	1.5324	2.1523
H11	3.3914	4.2027	3.6439	4.1520	4.7584	4.4600	2.7540	2.5381	3.0212	1.0844		1.7674	1.7563	2.1704	2.4988
H12	2.6359	3.5869	2.8425	4.1148	4.3715	4.7072	2.7564	3.1116	2.4847	1.0831	1.7674		1.7588	2.1470	3.0429
H13	2.7226	3.6426	2.4803	4.6880	5.0306	4.9544	3.4710	3.7372	3.7021	1.0852	1.7563	1.7588		2.1717	2.4936
C14	1.4736	2.0810	2.0887	2.5356	2.9257	2.8249	1.5378	2.1530	2.1329	1.5324	2.1704	2.1470	2.1717		1.0921
H15	2.1447	2.4618	2.5494	2.8095	3.3442	2.7011	2.1498	2.4569	3.0272	2.1523	2.4988	3.0429	2.4936	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.030	N1	C14	C10	108.487
N1	C14	H15	112.571	H2	N1	H3	110.658
H2	N1	C14	112.880	H3	N1	C14	113.494
N4	C7	H8	108.515	N4	C7	H9	107.774
N4	C7	C14	115.082	H5	N4	H6	113.218
H5	N4	C7	114.887	H6	N4	C7	115.400
C7	C14	C10	110.235	C7	C14	H15	108.474
H8	C7	H9	108.330	H8	C7	C14	109.191
H9	C7	C14	107.760	C10	C14	H15	109.035
H11	C10	H12	109.257	H11	C10	H13	108.097
H11	C10	C14	110.915	H12	C10	H13	108.411
H12	C10	C14	109.136	H13	C10	C14	110.973

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	N	-0.780	-1.108	-1.085
2	H	0.286	0.385	0.380
3	H	0.294	0.399	0.400
4	N	-0.807	-1.106	-1.103
5	H	0.304	0.409	0.412
6	H	0.294	0.395	0.396
7	C	-0.138	0.311	0.269
8	H	0.202	-0.015	0.006
9	H	0.226	0.022	0.042
10	C	-0.570	-0.538	-0.666
11	H	0.196	0.095	0.133
12	H	0.218	0.138	0.176
13	H	0.194	0.146	0.182
14	C	-0.094	0.530	0.491
15	H	0.175	-0.061	-0.032

	x	y	z	Total
	0.810	1.153	1.681	2.194
CHELPG	0.779	1.186	1.673	2.193
AIM
ESP	0.778	1.171	1.664	2.178

	x	y	z
x	6.561	-0.322	-0.162
y	-0.322	6.096	-0.220
z	-0.162	-0.220	5.344

<r²>	143.831
(<r²>)^1/2	11.993

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

using model chemistry: HF/3-21G

States and conformations

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