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	-323.886060
Energy at 298.15K	-323.895099
HF Energy	-323.886060
Nuclear repulsion energy	246.274108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3594	47.87
2	A	3598	3481	28.29
3	A	3117	3015	20.90
4	A	3107	3006	18.60
5	A	3044	2945	20.08
6	A	3042	2943	14.24
7	A	2995	2898	36.94
8	A	1803	1744	577.73
9	A	1626	1573	121.26
10	A	1522	1473	1.93
11	A	1501	1453	3.57
12	A	1485	1437	6.58
13	A	1425	1379	5.76
14	A	1408	1362	16.42
15	A	1327	1284	375.29
16	A	1310	1268	3.59
17	A	1177	1139	4.19
18	A	1150	1112	17.10
19	A	1095	1059	46.91
20	A	1080	1044	131.15
21	A	985	953	16.07
22	A	854	826	11.08
23	A	839	812	0.54
24	A	773	748	20.98
25	A	577	558	12.84
26	A	554	536	3.92
27	A	519	502	38.67
28	A	379	367	1.35
29	A	317	307	155.78
30	A	251	243	0.42
31	A	215	208	3.01
32	A	108	105	0.91
33	A	91	88	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	2.561	-0.249	0.050
H2	2.709	-0.837	-0.854
H3	3.377	0.469	0.136
H4	2.595	-0.920	0.907
C5	1.232	0.478	0.001
H6	1.076	1.066	0.908
H7	1.209	1.156	-0.859
O8	0.195	-0.502	-0.123
N9	-1.409	1.156	0.071
H10	-0.789	1.847	-0.314
H11	-2.391	1.364	0.003
C12	-1.113	-0.190	-0.014
O13	-1.946	-1.057	0.042

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0891	1.0902	1.0889	1.5161	2.1610	2.1520	2.3854	4.2113	3.9687	5.2080	3.6750	4.5789
H2	1.0891		1.7700	1.7673	2.1550	3.0649	2.4949	2.6392	4.6676	4.4425	5.6202	3.9664	4.7457
H3	1.0902	1.7700		1.7705	2.1496	2.4993	2.4830	3.3364	4.8355	4.4112	5.8383	4.5406	5.5383
H4	1.0889	1.7673	1.7705		2.1531	2.5003	3.0584	2.6452	4.5872	4.5390	5.5582	3.8901	4.6251
C5	1.5161	2.1550	2.1496	2.1531		1.0921	1.0955	1.4314	2.7271	2.4611	3.7291	2.4380	3.5294
H6	2.1610	3.0649	2.4993	2.5003	1.0921		1.7746	2.0727	2.6237	2.3625	3.5954	2.6869	3.7934
H7	2.1520	2.4949	2.4830	3.0584	1.0955	1.7746		2.0775	2.7779	2.1831	3.7070	2.8137	3.9576
O8	2.3854	2.6392	3.3364	2.6452	1.4314	2.0727	2.0775		2.3149	2.5540	3.1911	1.3494	2.2185
N9	4.2113	4.6676	4.8355	4.5872	2.7271	2.6237	2.7779	2.3149		1.0052	1.0059	1.3808	2.2774
H10	3.9687	4.4425	4.4112	4.5390	2.4611	2.3625	2.1831	2.5540	1.0052		1.7029	2.0848	3.1467
H11	5.2080	5.6202	5.8383	5.5582	3.7291	3.5954	3.7070	3.1911	1.0059	1.7029		2.0118	2.4616
C12	3.6750	3.9664	4.5406	3.8901	2.4380	2.6869	2.8137	1.3494	1.3808	2.0848	2.0118		1.2037
O13	4.5789	4.7457	5.5383	4.6251	3.5294	3.7934	3.9576	2.2185	2.2774	3.1467	2.4616	1.2037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.853	C1	C5	H7	109.933
C1	C5	O8	108.020	H2	C1	H3	108.620
H2	C1	H4	108.469	H2	C1	C5	110.553
H3	C1	H4	108.671	H3	C1	C5	110.060
H4	C1	C5	110.413	C5	O8	C12	122.474
H6	C5	H7	108.429	H6	C5	O8	109.713
H7	C5	O8	109.889	O8	C12	N9	115.966
O8	C12	O13	120.571	N9	C12	O13	123.431
H10	N9	H11	115.721	H10	N9	C12	120.991
H11	N9	C12	113.979

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.744
2	H	0.188
3	H	0.209
4	H	0.191
5	C	0.127
6	H	0.216
7	H	0.209
8	O	-0.252
9	N	-0.127
10	H	0.124
11	H	0.069
12	C	0.414
13	O	-0.625

	x	y	z	Total
	2.645	4.432	-0.476	5.184
CHELPG
AIM
ESP

	x	y	z
x	10.292	0.231	-0.031
y	0.231	8.538	-0.003
z	-0.031	-0.003	6.442

<r²>	193.118
(<r²>)^1/2	13.897

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)