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	-323.634320
Energy at 298.15K	-323.643201
Nuclear repulsion energy	244.330955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3007	33.31
2	A	3148	3004	18.52
3	A	3147	3004	50.46
4	A	3140	2997	0.10
5	A	3078	2938	8.67
6	A	3068	2928	12.31
7	A	3064	2924	18.74
8	A	1807	1724	274.50
9	A	1530	1460	10.25
10	A	1515	1446	7.91
11	A	1505	1436	0.56
12	A	1500	1432	0.77
13	A	1435	1370	17.64
14	A	1423	1358	25.23
15	A	1394	1330	26.36
16	A	1378	1315	2.62
17	A	1220	1165	18.29
18	A	1185	1131	29.33
19	A	1178	1124	9.54
20	A	1003	957	7.48
21	A	956	913	0.05
22	A	943	900	1.01
23	A	916	874	181.36
24	A	855	816	410.29
25	A	631	603	13.25
26	A	491	469	2.70
27	A	432	413	4.70
28	A	327	312	1.32
29	A	292	279	0.97
30	A	225	215	0.81
31	A	211	201	0.04
32	A	186	178	0.40
33	A	29	28	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.542	0.000	-1.360
C2	-0.805	0.000	-0.297
H3	-2.506	-1.311	-0.484
H4	-1.767	-1.307	1.124
H5	-0.973	-2.150	-0.212
C6	-1.556	-1.268	0.054
H7	-2.505	1.312	-0.484
H8	-0.971	2.151	-0.212
H9	-1.767	1.308	1.124
C10	-1.556	1.268	0.054
O11	0.437	-0.001	0.432
O12	2.539	-0.000	0.153
N13	1.531	0.000	-0.434

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0945	2.5184	3.0628	2.4753	2.1526	2.5183	2.4754	3.0628	2.1526	2.0425	3.4329	2.2704
C2	1.0945		2.1559	2.1579	2.1587	1.5151	2.1559	2.1587	2.1580	1.5151	1.4403	3.3740	2.3395
H3	2.5184	2.1559		1.7697	1.7692	1.0921	2.6226	3.7960	3.1605	2.8006	3.3495	5.2515	4.2448
H4	3.0628	2.1579	1.7697		1.7686	1.0920	3.1609	3.7914	2.6151	2.7972	2.6545	4.6041	3.8751
H5	2.4753	2.1587	1.7692	1.7686		1.0910	3.7961	4.3010	3.7915	3.4781	2.6505	4.1341	3.3079
C6	2.1526	1.5151	1.0921	1.0920	1.0910		2.8007	3.4781	2.7971	2.5360	2.3924	4.2885	3.3730
H7	2.5183	2.1559	2.6226	3.1609	3.7961	2.8007		1.7692	1.7697	1.0921	3.3496	5.2511	4.2443
H8	2.4754	2.1587	3.7960	3.7914	4.3010	3.4781	1.7692		1.7686	1.0910	2.6507	4.1332	3.3069
H9	3.0628	2.1580	3.1605	2.6151	3.7915	2.7971	1.7697	1.7686		1.0920	2.6548	4.6039	3.8748
C10	2.1526	1.5151	2.8006	2.7972	3.4781	2.5360	1.0921	1.0910	1.0920		2.3926	4.2880	3.3724
O11	2.0425	1.4403	3.3495	2.6545	2.6505	2.3924	3.3496	2.6507	2.6548	2.3926		2.1205	1.3955
O12	3.4329	3.3740	5.2515	4.6041	4.1341	4.2885	5.2511	4.1332	4.6039	4.2880	2.1205		1.1670
N13	2.2704	2.3395	4.2448	3.8751	3.3079	3.3730	4.2443	3.3069	3.8748	3.3724	1.3955	1.1670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.108	H1	C2	C10	110.105
H1	C2	O11	106.570	C2	C6	H3	110.516
C2	C6	H4	110.686	C2	C6	H5	110.800
C2	C10	H7	110.516	C2	C10	H8	110.801
C2	C10	H9	110.688	C2	O11	N13	111.164
H3	C6	H4	108.247	H3	C6	H5	108.276
H4	C6	H5	108.224	C6	C2	C10	113.626
C6	C2	O11	108.068	H7	C10	H8	108.275
H7	C10	H9	108.246	H8	C10	H9	108.223
C10	C2	O11	108.080	O11	N13	O12	111.379

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

using model chemistry: mPW1PW91/6-311G*

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	0.220
2	C	-0.093
3	H	0.226
4	H	0.233
5	H	0.233
6	C	-0.633
7	H	0.226
8	H	0.233
9	H	0.233
10	C	-0.633
11	O	-0.261
12	O	-0.191
13	N	0.206

	x	y	z	Total
	-2.640	0.001	-0.802	2.759
CHELPG
AIM
ESP

<r²>	190.377
(<r²>)^1/2	13.798

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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