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

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	CS	¹A^'
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-224.715357
Energy at 298.15K	-224.721513
HF Energy	-224.028760
Nuclear repulsion energy	122.828108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3556	48.61
2	A	3580	3433	4.26
3	A	1784	1711	410.99
4	A	1619	1552	1.79
5	A	1177	1129	5.14
6	A	953	914	11.18
7	A	581	557	84.51
8	A	472	453	3.06
9	A	376	360	71.44
10	B	3709	3556	31.03
11	B	3577	3431	54.05
12	B	1627	1561	180.72
13	B	1412	1354	200.07
14	B	1055	1011	26.99
15	B	769	738	55.33
16	B	575	551	136.45
17	B	542	519	136.42
18	B	437	419	97.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.374
N3	-0.132	1.159	-0.620
N4	0.132	-1.159	-0.620
H5	0.000	2.002	-0.072
H6	0.346	1.169	-1.515
H7	0.000	-2.002	-0.072
H8	-0.346	-1.169	-1.515

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2298	1.3943	1.3943	2.0133	2.0585	2.0133	2.0585
O2	1.2298		2.3100	2.3100	2.4691	3.1353	2.4691	3.1353
N3	1.3943	2.3100		2.3322	1.0143	1.0144	3.2103	2.5024
N4	1.3943	2.3100	2.3322		3.2103	2.5024	1.0143	1.0144
H5	2.0133	2.4691	1.0143	3.2103		1.7020	4.0033	3.5004
H6	2.0585	3.1353	1.0144	2.5024	1.7020		3.5004	2.4374
H7	2.0133	2.4691	3.2103	1.0143	4.0033	3.5004		1.7020
H8	2.0585	3.1353	2.5024	1.0144	3.5004	2.4374	1.7020

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.455	C1	N3	H6	116.555
C1	N4	H7	112.455	C1	N4	H8	116.555
O2	C1	N3	123.241	O2	C1	N4	123.241
N3	C1	N4	113.517	H5	N3	H6	114.061
H7	N4	H8	114.061

	hartrees
Energy at 0K	-224.713663
Energy at 298.15K	-224.719361
HF Energy	-224.027328
Nuclear repulsion energy	122.881020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3586	52.33
2	A'	3604	3456	7.66
3	A'	1775	1702	444.78
4	A'	1630	1563	12.35
5	A'	1169	1121	4.83
6	A'	961	921	13.76
7	A'	759	728	15.01
8	A'	536	514	39.35
9	A'	478	459	21.65
10	A'	405	388	323.26
11	A"	3737	3584	33.88
12	A"	3597	3449	60.30
13	A"	1622	1555	208.89
14	A"	1417	1359	196.87
15	A"	1019	977	22.48
16	A"	564	541	23.81
17	A"	409	392	77.05
18	A"	160	154	33.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.140	0.000
O2	0.040	1.371	0.000
N3	0.040	-0.609	1.169
N4	0.040	-0.609	-1.169
H5	-0.170	-0.076	2.004
H6	-0.289	-1.566	1.163
H7	-0.170	-0.076	-2.004
H8	-0.289	-1.566	-1.163

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2313	1.3891	1.3891	2.0231	2.0857	2.0231	2.0857
O2	1.2313		2.2995	2.2995	2.4803	3.1759	2.4803	3.1759
N3	1.3891	2.2995		2.3386	1.0125	1.0120	3.2245	2.5421
N4	1.3891	2.2995	2.3386		3.2245	2.5421	1.0125	1.0120
H5	2.0231	2.4803	1.0125	3.2245		1.7155	4.0076	3.5018
H6	2.0857	3.1759	1.0120	2.5421	1.7155		3.5018	2.3254
H7	2.0231	2.4803	3.2245	1.0125	4.0076	3.5018		1.7155
H8	2.0857	3.1759	2.5421	1.0120	3.5018	2.3254	1.7155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.862	C1	N3	H6	119.777
C1	N4	H7	113.862	C1	N4	H8	119.777
O2	C1	N3	122.578	O2	C1	N4	122.578
N3	C1	N4	114.649	H5	N3	H6	115.863
H7	N4	H8	115.863

	hartrees
Energy at 0K	-224.712843
Energy at 298.15K
HF Energy	-224.027198
Nuclear repulsion energy	123.066290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3792	3637	71.38
2	A₁	3642	3493	9.13
3	A₁	1771	1698	501.19
4	A₁	1623	1557	0.49
5	A₁	1136	1090	0.95
6	A₁	973	933	13.18
7	A₁	474	455	2.34
8	A₂	363	348	0.00
9	A₂	391i	375i	0.00
10	B₁	762	731	1.23
11	B₁	568	545	9.57
12	B₁	305i	293i	429.99
13	B₂	3790	3634	42.22
14	B₂	3636	3487	87.32
15	B₂	1628	1561	275.30
16	B₂	1424	1366	214.89
17	B₂	987	946	14.94
18	B₂	556	533	13.38

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.374
N3	1.163	-0.602
N4	-1.163	-0.602
H5	2.034	-0.093
H6	1.179	-1.611
H7	-2.034	-0.093
H8	-1.179	-1.611

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2328	1.3805	1.3805	2.0470	2.1118	2.0470	2.1118
O2	1.2328		2.2934	2.2934	2.5075	3.2092	2.5075	3.2092
N3	1.3805	2.2934		2.3257	1.0089	1.0083	3.2368	2.5496
N4	1.3805	2.2934	2.3257		3.2368	2.5496	1.0089	1.0083
H5	2.0470	2.5075	1.0089	3.2368		1.7419	4.0671	3.5530
H6	2.1118	3.2092	1.0083	2.5496	1.7419		3.5530	2.3579
H7	2.0470	2.5075	3.2368	1.0089	4.0671	3.5530		1.7419
H8	2.1118	3.2092	2.5496	1.0083	3.5530	2.3579	1.7419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.049	C1	N3	H6	123.521
C1	N4	H7	117.049	C1	N4	H8	123.521
O2	C1	N3	122.607	O2	C1	N4	122.607
N3	C1	N4	114.785	H5	N3	H6	119.431
H7	N4	H8	119.431

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)