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	-323.566871
Energy at 298.15K	-323.575428
Nuclear repulsion energy	238.035849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3037	3042	28.91
2	A	3030	3035	50.73
3	A	2959	2964	18.52
4	A	2935	2940	16.52
5	A	1703	1706	313.05
6	A	1439	1442	4.43
7	A	1423	1425	5.73
8	A	1358	1360	2.06
9	A	1303	1305	33.02
10	A	1155	1157	10.33
11	A	1104	1106	27.49
12	A	913	914	8.03
13	A	854	856	42.86
14	A	719	720	301.53
15	A	536	537	42.06
16	A	437	438	29.53
17	A	300	300	8.64
18	A	270	270	0.66
19	A	205	205	1.66
20	A	3035	3040	18.29
21	A	3023	3028	0.62
22	A	2954	2959	19.82
23	A	1416	1419	0.05
24	A	1410	1413	0.20
25	A	1343	1345	9.52
26	A	1311	1313	10.37
27	A	1111	1112	10.27
28	A	910	912	0.17
29	A	902	903	0.15
30	A	411	412	4.77
31	A	199	199	0.01
32	A	182	182	0.23
33	A	55	55	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.531	-0.000	-1.362
C2	0.824	-0.000	-0.289
H3	2.544	1.329	-0.538
H4	1.848	1.332	1.120
H5	0.994	2.181	-0.213
C6	1.597	1.287	0.040
H7	2.546	-1.326	-0.539
H8	0.998	-2.181	-0.213
H9	1.850	-1.330	1.119
C10	1.599	-1.286	0.040
O11	-0.414	-0.001	0.487
O12	-2.616	-0.000	0.147
N13	-1.599	0.000	-0.456

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1128	2.5490	3.1093	2.5086	2.1818	2.5488	2.5088	3.1093	2.1818	2.0769	3.4902	2.3146
C2	1.1128		2.1876	2.1921	2.1891	1.5371	2.1876	2.1891	2.1921	1.5371	1.4609	3.4674	2.4287
H3	2.5490	2.1876		1.7977	1.7979	1.1095	2.6551	3.8489	3.2090	2.8393	3.4011	5.3721	4.3513
H4	3.1093	2.1921	1.7977		1.7962	1.1093	3.2096	3.8520	2.6620	2.8425	2.7002	4.7586	4.0169
H5	2.5086	2.1891	1.7979	1.7962		1.1079	3.8489	4.3621	3.8520	3.5285	2.6901	4.2337	3.3972
C6	2.1818	1.5371	1.1095	1.1093	1.1079		2.8395	3.5285	2.8423	2.5728	2.4300	4.4070	3.4812
H7	2.5488	2.1876	2.6551	3.2096	3.8489	2.8395		1.7979	1.7977	1.1095	3.4010	5.3731	4.3525
H8	2.5088	2.1891	3.8489	3.8520	4.3621	3.5285	1.7979		1.7962	1.1079	2.6897	4.2359	3.3999
H9	3.1093	2.1921	3.2090	2.6620	3.8520	2.8423	1.7977	1.7962		1.1093	2.7003	4.7602	4.0186
C10	2.1818	1.5371	2.8393	2.8425	3.5285	2.5728	1.1095	1.1079	1.1093		2.4299	4.4084	3.4828
O11	2.0769	1.4609	3.4011	2.7002	2.6901	2.4300	3.4010	2.6897	2.7003	2.4299		2.2282	1.5148
O12	3.4902	3.4674	5.3721	4.7586	4.2337	4.4070	5.3731	4.2359	4.7602	4.4084	2.2282		1.1826
N13	2.3146	2.4287	4.3513	4.0169	3.3972	3.4812	4.3525	3.3999	4.0186	3.4828	1.5148	1.1826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.806	H1	C2	C10	109.808
H1	C2	O11	106.818	C2	C6	H3	110.456
C2	C6	H4	110.817	C2	C6	H5	110.671
C2	C10	H7	110.456	C2	C10	H8	110.670
C2	C10	H9	110.819	C2	O11	N13	109.390
H3	C6	H4	108.238	H3	C6	H5	108.351
H4	C6	H5	108.218	C6	C2	C10	113.629
C6	C2	O11	108.270	H7	C10	H8	108.352
H7	C10	H9	108.237	H8	C10	H9	108.218
C10	C2	O11	108.262	O11	N13	O12	110.790

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

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	H	-0.020
2	C	0.043
3	H	0.008
4	H	0.015
5	H	0.008
6	C	0.059
7	H	0.008
8	H	0.008
9	H	0.015
10	C	0.059
11	O	-0.232
12	O	-0.088
13	N	0.117

	x	y	z	Total
	1.833	0.001	-0.733	1.974
CHELPG
AIM
ESP

	x	y	z
x	11.090	-0.012	0.029
y	-0.012	6.699	0.001
z	0.029	0.001	6.224

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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