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	-323.410410
Energy at 298.15K	-323.419625
HF Energy	-323.111715
Nuclear repulsion energy	245.868466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3532	34.75
2	A	3607	3424	25.50
3	A	3189	3027	20.87
4	A	3175	3014	19.99
5	A	3120	2961	23.11
6	A	3098	2941	13.40
7	A	3048	2893	43.14
8	A	1864	1769	449.27
9	A	1676	1590	120.78
10	A	1573	1493	1.94
11	A	1550	1471	3.94
12	A	1535	1457	5.39
13	A	1471	1396	7.93
14	A	1441	1367	20.57
15	A	1363	1294	364.42
16	A	1333	1265	3.54
17	A	1206	1145	5.11
18	A	1176	1117	15.57
19	A	1123	1066	124.31
20	A	1118	1061	44.99
21	A	1006	954	16.12
22	A	869	825	15.60
23	A	854	810	1.00
24	A	771	732	52.21
25	A	588	558	125.19
26	A	567	538	43.65
27	A	555	527	3.24
28	A	432	411	90.10
29	A	384	364	4.82
30	A	270	256	0.80
31	A	220	209	1.79
32	A	109	104	1.44
33	A	93	89	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	-2.586	-0.110	-0.105
H2	-2.702	-1.187	0.012
H3	-3.361	0.399	0.470
H4	-2.698	0.148	-1.159
C5	-1.209	0.317	0.389
H6	-1.104	1.397	0.265
H7	-1.097	0.059	1.447
O8	-0.220	-0.394	-0.377
N9	1.550	1.137	-0.196
H10	1.078	1.816	0.395
H11	2.537	1.131	0.046
C12	1.077	-0.166	-0.059
O13	1.820	-1.102	0.196

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0896	1.0914	1.0907	1.5242	2.1459	2.1574	2.3984	4.3211	4.1694	5.2729	3.6634	4.5264
H2	1.0896		1.7777	1.7754	2.1531	3.0491	2.4876	2.6347	4.8506	4.8430	5.7289	3.9152	4.5269
H3	1.0914	1.7777		1.7771	2.1555	2.4767	2.4891	3.3488	5.0111	4.6604	5.9581	4.5049	5.4013
H4	1.0907	1.7754	1.7771		2.1545	2.4757	3.0598	2.6540	4.4668	4.4109	5.4606	3.9440	4.8794
C5	1.5242	2.1531	2.1555	2.1545		1.0919	1.0952	1.4391	2.9371	2.7340	3.8481	2.3786	3.3505
H6	2.1459	3.0491	2.4767	2.4757	1.0919		1.7860	2.0981	2.7064	2.2256	3.6566	2.7024	3.8470
H7	2.1574	2.4876	2.4891	3.0598	1.0952	1.7860		2.0746	3.2973	2.9876	4.0395	2.6544	3.3799
O8	2.3984	2.6347	3.3488	2.6540	1.4391	2.0981	2.0746		2.3475	2.6769	3.1788	1.3546	2.2342
N9	4.3211	4.8506	5.0111	4.4668	2.9371	2.7064	3.2973	2.3475		1.0167	1.0155	1.3929	2.2887
H10	4.1694	4.8430	4.6604	4.4109	2.7340	2.2256	2.9876	2.6769	1.0167		1.6485	2.0331	3.0171
H11	5.2729	5.7289	5.9581	5.4606	3.8481	3.6566	4.0395	3.1788	1.0155	1.6485		1.9557	2.3500
C12	3.6634	3.9152	4.5049	3.9440	2.3786	2.7024	2.6544	1.3546	1.3929	2.0331	1.9557		1.2222
O13	4.5264	4.5269	5.4013	4.8794	3.3505	3.8470	3.3799	2.2342	2.2887	3.0171	2.3500	1.2222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.103	C1	C5	H7	109.815
C1	C5	O8	108.036	H2	C1	H3	109.188
H2	C1	H4	109.038	H2	C1	C5	109.807
H3	C1	H4	109.050	H3	C1	C5	109.885
H4	C1	C5	109.852	C5	O8	C12	116.702
H6	C5	H7	109.490	H6	C5	O8	111.241
H7	C5	O8	109.134	O8	C12	N9	117.385
O8	C12	O13	120.150	N9	C12	O13	122.003
H10	N9	H11	108.426	H10	N9	C12	114.170
H11	N9	C12	107.553

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B2PLYP/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
1	C	-0.472
2	H	0.179
3	H	0.157
4	H	0.181
5	C	-0.042
6	H	0.172
7	H	0.142
8	O	-0.524
9	N	-0.823
10	H	0.356
11	H	0.371
12	C	0.831
13	O	-0.530

	x	y	z
x	8.271	0.381	-0.151
y	0.381	6.684	-0.090
z	-0.151	-0.090	4.630

<r²>	192.181
(<r²>)^1/2	13.863

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)