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	-323.656154
Energy at 298.15K	-323.665126
Nuclear repulsion energy	243.015190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3551	23.58
2	A	3431	3436	7.80
3	A	3047	3052	23.28
4	A	3038	3043	22.22
5	A	2966	2971	17.20
6	A	2963	2967	28.42
7	A	2893	2898	50.45
8	A	1775	1778	400.74
9	A	1552	1554	94.29
10	A	1453	1455	0.50
11	A	1434	1436	2.94
12	A	1414	1417	5.10
13	A	1365	1367	5.45
14	A	1345	1348	9.82
15	A	1268	1270	295.17
16	A	1248	1250	10.01
17	A	1124	1126	4.35
18	A	1104	1106	9.53
19	A	1051	1053	20.13
20	A	1023	1024	163.21
21	A	945	946	38.44
22	A	815	817	13.62
23	A	810	811	2.98
24	A	729	730	27.43
25	A	561	562	77.58
26	A	536	536	53.21
27	A	527	527	1.86
28	A	408	409	61.22
29	A	361	362	3.14
30	A	253	253	0.64
31	A	207	207	1.99
32	A	110	110	1.25
33	A	84	85	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.585	-0.247	0.050
H2	2.736	-0.858	-0.861
H3	3.413	0.486	0.125
H4	2.629	-0.919	0.930
C5	1.242	0.479	-0.003
H6	1.074	1.088	0.912
H7	1.205	1.160	-0.887
O8	0.205	-0.534	-0.116
N9	-1.403	1.182	0.090
H10	-0.786	1.843	-0.390
H11	-2.398	1.384	-0.036
C12	-1.131	-0.186	-0.013
O13	-1.984	-1.058	0.037

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1079	1.1089	1.1078	1.5274	2.1924	2.1821	2.4034	4.2364	3.9912	5.2436	3.7174	4.6402
H2	1.1079		1.7994	1.7953	2.1811	3.1133	2.5333	2.6590	4.7118	4.4642	5.6628	4.0163	4.8091
H3	1.1089	1.7994		1.7999	2.1748	2.5405	2.5206	3.3757	4.8663	4.4434	5.8822	4.5963	5.6144
H4	1.1078	1.7953	1.7999		2.1791	2.5390	3.1063	2.6682	4.6234	4.5866	5.6130	3.9454	4.7004
C5	1.5274	2.1811	2.1748	2.1791		1.1114	1.1159	1.4548	2.7386	2.4751	3.7510	2.4652	3.5737
H6	2.1924	3.1133	2.5405	2.5390	1.1114		1.8043	2.1075	2.6110	2.3928	3.6108	2.7093	3.8362
H7	2.1821	2.5333	2.5206	3.1063	1.1159	1.8043		2.1127	2.7847	2.1631	3.7083	2.8341	3.9921
O8	2.4034	2.6590	3.3757	2.6682	1.4548	2.1075	2.1127		2.3606	2.5901	3.2339	1.3844	2.2554
N9	4.2364	4.7118	4.8663	4.6234	2.7386	2.6110	2.7847	2.3606		1.0233	1.0230	1.3989	2.3146
H10	3.9912	4.4642	4.4434	4.5866	2.4751	2.3928	2.1631	2.5901	1.0233		1.7122	2.0926	3.1671
H11	5.2436	5.6628	5.8822	5.6130	3.7510	3.6108	3.7083	3.2339	1.0230	1.7122		2.0174	2.4777
C12	3.7174	4.0163	4.5963	3.9454	2.4652	2.7093	2.8341	1.3844	1.3989	2.0926	2.0174		1.2201
O13	4.6402	4.8091	5.6144	4.7004	3.5737	3.8362	3.9921	2.2554	2.3146	3.1671	2.4777	1.2201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.394	C1	C5	H7	110.313
C1	C5	O8	107.374	H2	C1	H3	108.528
H2	C1	H4	108.247	H2	C1	C5	110.705
H3	C1	H4	108.581	H3	C1	C5	110.157
H4	C1	C5	110.555	C5	O8	C12	120.497
H6	C5	H7	108.218	H6	C5	O8	109.701
H7	C5	O8	109.838	O8	C12	N9	116.019
O8	C12	O13	119.850	N9	C12	O13	124.063
H10	N9	H11	113.593	H10	N9	C12	118.700
H11	N9	C12	111.880

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: BLYP/cc-pVDZ

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	0.023
2	H	0.026
3	H	0.009
4	H	0.028
5	C	0.085
6	H	0.015
7	H	0.005
8	O	-0.220
9	N	-0.074
10	H	0.081
11	H	0.093
12	C	0.150
13	O	-0.220

	x	y	z	Total
	2.049	3.936	-0.681	4.489
CHELPG
AIM
ESP

	x	y	z
x	9.462	0.228	-0.096
y	0.228	7.325	-0.131
z	-0.096	-0.131	5.077

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)