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	-323.642042
Energy at 298.15K	-323.650906
Nuclear repulsion energy	243.871331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3006	23.06
2	A	3124	3005	14.65
3	A	3123	3003	39.40
4	A	3116	2997	0.01
5	A	3050	2933	8.28
6	A	3045	2928	11.29
7	A	3042	2926	15.14
8	A	1767	1699	272.60
9	A	1502	1444	7.43
10	A	1489	1431	6.88
11	A	1479	1422	0.34
12	A	1474	1418	0.65
13	A	1413	1359	12.13
14	A	1400	1346	19.62
15	A	1366	1313	27.29
16	A	1364	1311	3.17
17	A	1205	1159	17.56
18	A	1166	1121	24.47
19	A	1161	1117	10.14
20	A	985	947	5.97
21	A	944	908	0.00
22	A	933	897	0.92
23	A	901	866	123.59
24	A	828	796	452.71
25	A	620	596	18.76
26	A	483	465	4.37
27	A	429	413	4.03
28	A	324	311	1.77
29	A	287	276	1.20
30	A	221	212	0.98
31	A	208	200	0.03
32	A	186	179	0.31
33	A	42	40	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	-0.542	0.000	-1.357
C2	-0.805	-0.000	-0.295
H3	-2.509	-1.300	-0.490
H4	-1.779	-1.305	1.121
H5	-0.983	-2.151	-0.214
C6	-1.562	-1.267	0.052
H7	-2.507	1.303	-0.490
H8	-0.979	2.151	-0.213
H9	-1.778	1.306	1.121
C10	-1.561	1.268	0.053
O11	0.438	-0.001	0.438
O12	2.548	-0.000	0.151
N13	1.537	0.000	-0.435

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0937	2.5112	3.0616	2.4755	2.1518	2.5111	2.4753	3.0616	2.1517	2.0447	3.4383	2.2743
C2	1.0937		2.1515	2.1581	2.1599	1.5160	2.1518	2.1599	2.1583	1.5162	1.4433	3.3825	2.3464
H3	2.5112	2.1515		1.7690	1.7692	1.0914	2.6029	3.7851	3.1503	2.7906	3.3514	5.2599	4.2496
H4	3.0616	2.1581	1.7690		1.7698	1.0914	3.1509	3.7903	2.6113	2.7946	2.6618	4.6225	3.8888
H5	2.4755	2.1599	1.7692	1.7698		1.0903	3.7855	4.3024	3.7905	3.4777	2.6579	4.1500	3.3203
C6	2.1518	1.5160	1.0914	1.0914	1.0903		2.7910	3.4776	2.7946	2.5347	2.3984	4.3019	3.3834
H7	2.5111	2.1518	2.6029	3.1509	3.7855	2.7910		1.7692	1.7691	1.0914	3.3518	5.2588	4.2485
H8	2.4753	2.1599	3.7851	3.7903	4.3024	3.4776	1.7692		1.7697	1.0903	2.6581	4.1471	3.3177
H9	3.0616	2.1583	3.1503	2.6113	3.7905	2.7946	1.7691	1.7697		1.0914	2.6623	4.6214	3.8879
C10	2.1517	1.5162	2.7906	2.7946	3.4777	2.5347	1.0914	1.0903	1.0914		2.3988	4.3005	3.3822
O11	2.0447	1.4433	3.3514	2.6618	2.6579	2.3984	3.3518	2.6581	2.6623	2.3988		2.1287	1.4030
O12	3.4383	3.3825	5.2599	4.6225	4.1500	4.3019	5.2588	4.1471	4.6214	4.3005	2.1287		1.1685
N13	2.2743	2.3464	4.2496	3.8888	3.3203	3.3834	4.2485	3.3177	3.8879	3.3822	1.4030	1.1685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.027	H1	C2	C10	110.009
H1	C2	O11	106.593	C2	C6	H3	110.144
C2	C6	H4	110.669	C2	C6	H5	110.877
C2	C10	H7	110.156	C2	C10	H8	110.864
C2	C10	H9	110.672	C2	O11	N13	111.037
H3	C6	H4	108.275	H3	C6	H5	108.374
H4	C6	H5	108.423	C6	C2	C10	113.423
C6	C2	O11	108.257	H7	C10	H8	108.369
H7	C10	H9	108.282	H8	C10	H9	108.417
C10	C2	O11	108.272	O11	N13	O12	111.426

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)

using model chemistry: B3PW91/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	H	0.065
2	C	0.094
3	H	0.087
4	H	0.095
5	H	0.099
6	C	-0.254
7	H	0.087
8	H	0.099
9	H	0.095
10	C	-0.254
11	O	-0.187
12	O	-0.129
13	N	0.100

	x	y	z	Total
	-2.638	0.001	-0.739	2.739
CHELPG
AIM
ESP

<r²>	191.065
(<r²>)^1/2	13.823

All results from a given calculation for CH3CH(CH3)ONO (Isopropyl nitrite)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)