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	-224.643443
Energy at 298.15K	-224.649751
HF Energy	-223.982074
Nuclear repulsion energy	123.396153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3509	30.11
2	A	3586	3406	3.30
3	A	1887	1792	368.51
4	A	1686	1602	0.01
5	A	1227	1165	3.91
6	A	977	928	5.15
7	A	686	652	138.97
8	A	481	457	3.43
9	A	410	389	83.40
10	B	3694	3509	24.17
11	B	3583	3403	44.98
12	B	1694	1609	200.03
13	B	1470	1396	186.24
14	B	1107	1051	19.93
15	B	817	776	193.56
16	B	610	580	299.01
17	B	572	543	37.18
18	B	454	431	31.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.148
O2	0.000	0.000	1.367
N3	0.000	1.159	-0.617
N4	0.000	-1.159	-0.617
H5	0.208	1.988	-0.075
H6	0.457	1.126	-1.520
H7	-0.208	-1.988	-0.075
H8	-0.457	-1.126	-1.520

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2192	1.3882	1.3882	2.0112	2.0636	2.0112	2.0636
O2	1.2192		2.2974	2.2974	2.4646	3.1323	2.4646	3.1323
N3	1.3882	2.2974		2.3172	1.0123	1.0128	3.1997	2.4990
N4	1.3882	2.2974	2.3172		3.1997	2.4990	1.0123	1.0128
H5	2.0112	2.4646	1.0123	3.1997		1.7009	3.9977	3.4969
H6	2.0636	3.1323	1.0128	2.4990	1.7009		3.4969	2.4310
H7	2.0112	2.4646	3.1997	1.0123	3.9977	3.4969		1.7009
H8	2.0636	3.1323	2.4990	1.0128	3.4969	2.4310	1.7009

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD=FULL/6-31G*

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	112.891	C1	N3	H6	117.667
C1	N4	H7	112.891	C1	N4	H8	117.667
O2	C1	N3	123.422	O2	C1	N4	123.422
N3	C1	N4	113.157	H5	N3	H6	114.264
H7	N4	H8	114.264

	hartrees
Energy at 0K	-224.640575
Energy at 298.15K	-224.646485
HF Energy	-223.979898
Nuclear repulsion energy	123.456022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3538	32.09
2	A'	3613	3431	12.04
3	A'	1874	1780	398.46
4	A'	1696	1611	22.10
5	A'	1222	1161	5.24
6	A'	986	936	10.48
7	A'	785	745	75.76
8	A'	563	534	152.88
9	A'	511	486	129.30
10	A'	457	434	194.46
11	A"	3722	3535	29.61
12	A"	3604	3423	41.82
13	A"	1683	1598	208.02
14	A"	1475	1401	189.45
15	A"	1065	1011	17.58
16	A"	582	552	40.27
17	A"	476	452	131.27
18	A"	199	189	29.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.140	0.000
O2	0.044	1.361	0.000
N3	0.044	-0.607	1.165
N4	0.044	-0.607	-1.165
H5	-0.178	-0.067	1.990
H6	-0.330	-1.547	1.161
H7	-0.178	-0.067	-1.990
H8	-0.330	-1.547	-1.161

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2213	1.3845	1.3845	2.0098	2.0765	2.0098	2.0765
O2	1.2213		2.2873	2.2873	2.4596	3.1541	2.4596	3.1541
N3	1.3845	2.2873		2.3292	1.0116	1.0115	3.2087	2.5364
N4	1.3845	2.2873	2.3292		3.2087	2.5364	1.0116	1.0115
H5	2.0098	2.4596	1.0116	3.2087		1.7039	3.9809	3.4856
H6	2.0765	3.1541	1.0115	2.5364	1.7039		3.4856	2.3226
H7	2.0098	2.4596	3.2087	1.0116	3.9809	3.4856		1.7039
H8	2.0765	3.1541	2.5364	1.0115	3.4856	2.3226	1.7039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.106	C1	N3	H6	119.335
C1	N4	H7	113.106	C1	N4	H8	119.335
O2	C1	N3	122.628	O2	C1	N4	122.628
N3	C1	N4	114.534	H5	N3	H6	114.753
H7	N4	H8	114.753

	hartrees
Energy at 0K	-224.638998
Energy at 298.15K
HF Energy	-223.980040
Nuclear repulsion energy	123.709683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3787	3597	56.56
2	A₁	3662	3478	11.79
3	A₁	1864	1771	465.05
4	A₁	1670	1587	4.20
5	A₁	1177	1118	0.24
6	A₁	1002	952	8.95
7	A₁	488	464	2.72
8	A₂	379	360	0.00
9	A₂	494i	469i	0.00
10	B₁	776	737	15.31
11	B₁	579	550	13.27
12	B₁	384i	364i	638.79
13	B₂	3784	3594	42.40
14	B₂	3654	3470	78.92
15	B₂	1669	1585	323.05
16	B₂	1481	1407	198.23
17	B₂	1021	970	8.20
18	B₂	569	540	16.04

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.366
N3	1.156	-0.599
N4	-1.156	-0.599
H5	2.025	-0.090
H6	1.180	-1.606
H7	-2.025	-0.090
H8	-1.180	-1.606

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2235	1.3729	1.3729	2.0386	2.1093	2.0386	2.1093
O2	1.2235		2.2793	2.2793	2.4944	3.1975	2.4944	3.1975
N3	1.3729	2.2793		2.3113	1.0076	1.0073	3.2214	2.5437
N4	1.3729	2.2793	2.3113		3.2214	2.5437	1.0076	1.0073
H5	2.0386	2.4944	1.0076	3.2214		1.7355	4.0507	3.5459
H6	2.1093	3.1975	1.0073	2.5437	1.7355		3.5459	2.3604
H7	2.0386	2.4944	3.2214	1.0076	4.0507	3.5459		1.7355
H8	2.1093	3.1975	2.5437	1.0073	3.5459	2.3604	1.7355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.001	C1	N3	H6	124.072
C1	N4	H7	117.001	C1	N4	H8	124.072
O2	C1	N3	122.673	O2	C1	N4	122.673
N3	C1	N4	114.653	H5	N3	H6	118.927
H7	N4	H8	118.927

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)