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	-320.059277
Energy at 298.15K	-320.068551
Nuclear repulsion energy	72.247706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3594	92.63
2	A'	3663	3553	63.72
3	A'	3544	3438	8.21
4	A'	3353	3252	736.76
5	A'	3150	3055	733.51
6	A'	3052	2960	93.79
7	A'	2955	2866	167.28
8	A'	1764	1711	623.50
9	A'	1717	1666	115.63
10	A'	1660	1610	4.36
11	A'	1640	1591	2.18
12	A'	1430	1387	39.51
13	A'	1424	1382	15.27
14	A'	1363	1322	44.60
15	A'	1341	1301	103.41
16	A'	1155	1121	82.67
17	A'	1115	1082	1.13
18	A'	1104	1071	2.82
19	A'	642	623	10.29
20	A'	587	570	7.61
21	A'	216	209	81.37
22	A'	167	162	1.51
23	A'	155	150	0.84
24	A"	1066	1034	8.27
25	A"	1057	1025	0.18
26	A"	886	860	50.52
27	A"	795	771	3.08
28	A"	749	726	121.45
29	A"	505	490	88.47
30	A"	362	351	70.64
31	A"	165	160	2.19
32	A"	117	114	92.06
33	A"	59	57	8.31

Atom	x (Å)	y (Å)
H1	-0.036	-1.306
N2	-1.039	-1.553
N3	1.751	-0.610
C4	-1.983	-0.603
O5	-1.774	0.603
C6	1.965	0.656
N7	0.982	1.574
H8	0.000	1.294
H9	-1.314	-2.519
H10	-3.012	-0.998
H11	2.621	-1.128
H12	2.970	1.085
H13	1.211	2.550

	H1	N2	N3	C4	O5	C6	N7	H8	H9	H10	H11	H12	H13
H1		1.0330	1.9173	2.0695	2.5815	2.8029	3.0546	2.5998	1.7623	2.9918	2.6636	3.8412	4.0521
N2	1.0330		2.9447	1.3388	2.2777	3.7293	3.7234	3.0304	1.0048	2.0495	3.6852	4.7993	4.6790
N3	1.9173	2.9447		3.7333	3.7278	1.2848	2.3157	2.5867	3.6106	4.7785	1.0127	2.0887	3.2059
C4	2.0695	1.3388	3.7333		1.2241	4.1441	3.6785	2.7439	2.0295	1.1025	4.6339	5.2326	4.4876
O5	2.5815	2.2777	3.7278	1.2241		3.7399	2.9224	1.9037	3.1561	2.0238	4.7239	4.7686	3.5635
C6	2.8029	3.7293	1.2848	4.1441	3.7399		1.3449	2.0663	4.5650	5.2452	1.9006	1.0924	2.0382
N7	3.0546	3.7234	2.3157	3.6785	2.9224	1.3449		1.0215	4.6935	4.7508	3.1599	2.0470	1.0020
H8	2.5998	3.0304	2.5867	2.7439	1.9037	2.0663	1.0215		4.0332	3.7847	3.5685	2.9774	1.7445
H9	1.7623	1.0048	3.6106	2.0295	3.1561	4.5650	4.6935	4.0332		2.2800	4.1743	5.5988	5.6630
H10	2.9918	2.0495	4.7785	1.1025	2.0238	5.2452	4.7508	3.7847	2.2800		5.6350	6.3345	5.5152
H11	2.6636	3.6852	1.0127	4.6339	4.7239	1.9006	3.1599	3.5685	4.1743	5.6350		2.2400	3.9384
H12	3.8412	4.7993	2.0887	5.2326	4.7686	1.0924	2.0470	2.9774	5.5988	6.3345	2.2400		2.2890
H13	4.0521	4.6790	3.2059	4.4876	3.5635	2.0382	1.0020	1.7445	5.6630	5.5152	3.9384	2.2890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	120.975	H1	N2	H9	119.716
H1	N3	C6	120.886	H1	N3	H11	128.039
N2	H1	N3	172.575	N2	C4	O5	125.374
N2	C4	H10	113.832	N3	C6	N7	123.407
N3	C6	H12	122.745	C4	N2	H9	119.310
C4	O5	H8	121.086	O5	C4	H10	120.793
O5	H8	N7	174.648	C6	N3	H11	111.076
C6	N7	H8	121.048	C6	N7	H13	119.848
N7	C6	H12	113.848	H8	N7	H13	119.104

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)

using model chemistry: B3LYPultrafine_cp_opt/6-311+G(3df,2pd)

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	H	0.000
2	N	0.000
3	N	-0.781
4	C	0.000
5	O	0.000
6	C	0.841
7	N	-0.542
8	H	0.146
9	H	0.000
10	H	0.000
11	H	0.136
12	H	0.069
13	H	0.133

	x	y	z	Total
	1.623	-1.012	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	4.758	-0.499	0.000
y	-0.499	6.389	0.000
z	0.000	0.000	3.538

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCONH2CN2H4 (formamide aminomethanimine dimer)

using model chemistry: B3LYPultrafine_cp_opt/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for HCONH₂CN₂H₄ (formamide aminomethanimine dimer)