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	-303.764897
Energy at 298.15K	-303.775201
Nuclear repulsion energy	253.732498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3535	26.88
2	A	3584	3429	19.54
3	A	3198	3059	0.48
4	A	3151	3015	10.59
5	A	3100	2965	21.34
6	A	3085	2951	51.89
7	A	3034	2903	71.30
8	A	3010	2879	66.45
9	A	1811	1733	375.22
10	A	1661	1589	137.99
11	A	1565	1497	70.64
12	A	1533	1467	14.77
13	A	1524	1458	13.64
14	A	1522	1456	16.80
15	A	1499	1434	74.27
16	A	1452	1389	126.36
17	A	1447	1384	15.04
18	A	1325	1268	30.63
19	A	1288	1232	50.18
20	A	1181	1129	2.62
21	A	1140	1091	3.80
22	A	1119	1071	55.70
23	A	1096	1048	7.73
24	A	1045	999	36.68
25	A	785	751	26.52
26	A	783	749	62.57
27	A	612	586	124.98
28	A	597	571	71.74
29	A	515	493	7.81
30	A	448	429	32.23
31	A	391	374	13.27
32	A	316	302	9.82
33	A	198	189	6.54
34	A	158	151	1.44
35	A	135	129	5.16
36	A	96	92	2.37

Atom	x (Å)	y (Å)	z (Å)
H1	2.540	0.663	0.147
O2	1.239	-1.335	-0.079
C3	0.761	-0.209	-0.016
N4	-0.592	0.041	-0.016
H5	1.285	1.701	0.586
N6	1.573	0.925	0.006
H7	-2.179	-1.108	-0.781
H8	-2.115	-1.007	0.997
H9	-0.916	-1.993	0.113
C10	-1.505	-1.076	0.086
H11	-1.347	1.802	0.920
H12	-2.120	1.325	-0.602
H13	-0.505	2.038	-0.641
C14	-1.160	1.368	-0.076

	H1	O2	C3	N4	H5	N6	H7	H8	H9	C10	H11	H12	H13	C14
H1		2.3950	1.9873	3.1967	1.6864	1.0112	5.1247	5.0181	4.3583	4.4030	4.1229	4.7653	3.4322	3.7726
O2	2.3950		1.2252	2.2908	3.1084	2.2859	3.4963	3.5377	2.2608	2.7606	4.1863	4.3158	3.8382	3.6141
C3	1.9873	1.2252		1.3756	2.0695	1.3942	3.1683	3.1524	2.4520	2.4285	3.0597	3.3156	2.6532	2.4860
N4	3.1967	2.2908	1.3756		2.5768	2.3383	2.1035	2.1084	2.0635	1.4464	2.1325	2.0800	2.0941	1.4452
H5	1.6864	3.1084	2.0695	2.5768		1.0112	4.6644	4.3665	4.3257	3.9682	2.6546	3.6256	2.1960	2.5545
N6	1.0112	2.2859	1.3942	2.3383	1.0112		4.3391	4.2802	3.8363	3.6720	3.1829	3.7638	2.4445	2.7699
H7	5.1247	3.4963	3.1683	2.1035	4.6644	4.3391		1.7816	1.7828	1.0983	3.4720	2.4399	3.5661	2.7692
H8	5.0181	3.5377	3.1524	2.1084	4.3665	4.2802	1.7816		1.7864	1.0990	2.9139	2.8274	3.8141	2.7763
H9	4.3583	2.2608	2.4520	2.0635	4.3257	3.8363	1.7828	1.7864		1.0900	3.9039	3.6010	4.1211	3.3755
C10	4.4030	2.7606	2.4285	1.4464	3.9682	3.6720	1.0983	1.0990	1.0900		3.0012	2.5720	3.3503	2.4742
H11	4.1229	4.1863	3.0597	2.1325	2.6546	3.1829	3.4720	2.9139	3.9039	3.0012		1.7726	1.7887	1.1022
H12	4.7653	4.3158	3.3156	2.0800	3.6256	3.7638	2.4399	2.8274	3.6010	2.5720	1.7726		1.7655	1.0956
H13	3.4322	3.8382	2.6532	2.0941	2.1960	2.4445	3.5661	3.8141	4.1211	3.3503	1.7887	1.7655		1.0935
C14	3.7726	3.6141	2.4860	1.4452	2.5545	2.7699	2.7692	2.7763	3.3755	2.4742	1.1022	1.0956	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N6	C3	110.402	H1	N6	H5	112.994
O2	C3	N4	123.376	O2	C3	N6	121.402
C3	N4	C10	118.731	C3	N4	C14	123.584
C3	N6	H5	117.831	N4	C3	N6	115.170
N4	C10	H7	110.764	N4	C10	H8	111.118
N4	C10	H9	108.067	N4	C14	H11	112.988
N4	C14	H12	109.129	N4	C14	H13	110.390
H7	C10	H8	108.354	H7	C10	H9	109.116
H8	C10	H9	109.395	C10	N4	C14	117.664
H11	C14	H12	107.525	H11	C14	H13	109.106
H12	C14	H13	107.519

All results from a given calculation for N(CH₃)₂CONH₂ (Urea, N,N-dimethyl-)

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.358	0.383
2	O	-0.538	-0.536
3	C	0.721	0.605
4	N	-0.435	-0.033
5	H	0.341	0.352
6	N	-0.804	-0.859
7	H	0.170	0.134
8	H	0.167	0.125
9	H	0.229	0.156
10	C	-0.376	-0.388
11	H	0.170	0.091
12	H	0.188	0.125
13	H	0.201	0.110
14	C	-0.390	-0.266

	x	y	z	Total
	-1.694	3.204	1.205	3.819
CHELPG
AIM
ESP	-1.728	3.208	1.222	3.843

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	165.276
(<r²>)^1/2	12.856

All results from a given calculation for N(CH3)2CONH2 (Urea, N,N-dimethyl-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for N(CH₃)₂CONH₂ (Urea, N,N-dimethyl-)