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	-249.210542
Energy at 298.15K	-249.219953
Nuclear repulsion energy	220.398443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3041	9.94
2	A	3093	3030	13.01
3	A	3087	3025	17.56
4	A	3074	3012	28.65
5	A	3035	2973	4.93
6	A	2999	2938	12.12
7	A	2988	2927	27.19
8	A	2984	2923	5.80
9	A	2948	2888	3.67
10	A	2274	2228	13.32
11	A	1493	1463	8.05
12	A	1482	1452	20.37
13	A	1479	1449	14.11
14	A	1470	1440	16.53
15	A	1464	1435	1.58
16	A	1400	1372	14.50
17	A	1389	1361	17.09
18	A	1354	1327	0.24
19	A	1310	1284	1.01
20	A	1295	1268	0.30
21	A	1260	1235	0.11
22	A	1176	1152	2.70
23	A	1148	1124	0.52
24	A	1113	1090	8.38
25	A	1077	1055	2.13
26	A	1006	985	7.30
27	A	971	951	10.12
28	A	915	896	1.92
29	A	816	799	1.22
30	A	773	757	6.93
31	A	558	546	0.49
32	A	539	528	1.20
33	A	401	393	0.61
34	A	322	315	0.18
35	A	299	293	0.13
36	A	220	215	0.22
37	A	199	195	1.83
38	A	157	153	4.25
39	A	83	81	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-0.269	0.122
N2	-2.613	-0.646	-0.097
C3	0.018	1.619	-0.151
H4	-0.089	1.648	-1.250
H5	-0.729	2.303	0.286
H6	1.022	1.992	0.111
C7	2.281	-0.424	0.070
H8	2.435	-0.364	1.164
H9	2.980	-1.182	-0.323
H10	2.572	0.548	-0.365
C11	0.847	-0.785	-0.260
H12	0.692	-0.796	-1.358
H13	0.619	-1.807	0.097
C14	-0.163	0.192	0.362
H15	0.003	0.189	1.462

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1779	2.4497	2.7573	2.6950	3.4014	3.8037	4.0898	4.6127	4.1998	2.4522	2.7123	2.6343	1.4519	2.0784
N2	1.1779		3.4722	3.6004	3.5202	4.4965	4.9020	5.2106	5.6236	5.3271	3.4670	3.5404	3.4400	2.6296	3.1576
C3	2.4497	3.4722		1.1046	1.1023	1.1027	3.0571	3.3911	4.0803	2.7771	2.5458	2.7827	3.4875	1.5275	2.1556
H4	2.7573	3.6004	1.1046		1.7875	1.7898	3.4138	4.0301	4.2763	3.0118	2.7888	2.5682	3.7757	2.1735	3.0808
H5	2.6950	3.5202	1.1023	1.7875		1.7869	4.0671	4.2292	5.1250	3.7935	3.5095	3.7841	4.3293	2.1868	2.5271
H6	3.4014	4.4965	1.1027	1.7898	1.7869		2.7249	2.9416	3.7541	2.1701	2.8074	3.1682	3.8206	2.1702	2.4733
C7	3.8037	4.9020	3.0571	3.4138	4.0671	2.7249		1.1063	1.1031	1.1044	1.5150	2.1682	2.1622	2.5374	2.7393
H8	4.0898	5.2106	3.3911	4.0301	4.2292	2.9416	1.1063		1.7826	1.7851	2.1740	3.0954	2.5531	2.7749	2.5116
H9	4.6127	5.6236	4.0803	4.2763	5.1250	3.7541	1.1031	1.7826		1.7781	2.1705	2.5407	2.4786	3.4979	3.7322
H10	4.1998	5.3271	2.7771	3.0118	3.7935	2.1701	1.1044	1.7851	1.7781		2.1824	2.5152	3.0943	2.8518	3.1723
C11	2.4522	3.4670	2.5458	2.7888	3.5095	2.8074	1.5150	2.1740	2.1705	2.1824		1.1081	1.1065	1.5369	2.1513
H12	2.7123	3.5404	2.7827	2.5682	3.7841	3.1682	2.1682	3.0954	2.5407	2.5152	1.1081		1.7731	2.1592	3.0649
H13	2.6343	3.4400	3.4875	3.7757	4.3293	3.8206	2.1622	2.5531	2.4786	3.0943	1.1065	1.7731		2.1627	2.4952
C14	1.4519	2.6296	1.5275	2.1735	2.1868	2.1702	2.5374	2.7749	3.4979	2.8518	1.5369	2.1592	2.1627		1.1126
H15	2.0784	3.1576	2.1556	3.0808	2.5271	2.4733	2.7393	2.5116	3.7322	3.1723	2.1513	3.0649	2.4952	1.1126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.589	C1	C14	C11	110.228
C1	C14	H15	107.546	N2	C1	C14	178.719
C3	C14	C11	112.354	C3	C14	H15	108.447
H4	C3	H5	108.185	H4	C3	H6	108.360
H4	C3	C14	110.301	H5	C3	H6	108.262
H5	C3	C14	111.492	H6	C3	C14	110.149
C7	C11	H12	110.541	C7	C11	H13	110.166
C7	C11	C14	112.486	H8	C7	H9	107.579
H8	C7	H10	107.705	H8	C7	C11	111.111
H9	C7	H10	107.317	H9	C7	C11	111.023
H10	C7	C11	111.900	C11	C14	H15	107.494
H12	C11	H13	106.385	H12	C11	C14	108.345
H13	C11	C14	108.706

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)

using model chemistry: LSDA/6-31G

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	0.103
2	N	-0.243
3	C	-0.494
4	H	0.185
5	H	0.191
6	H	0.179
7	C	-0.506
8	H	0.169
9	H	0.179
10	H	0.172
11	C	-0.296
12	H	0.178
13	H	0.184
14	C	-0.209
15	H	0.209

	x	y	z	Total
	3.920	1.224	0.521	4.139
CHELPG
AIM
ESP

	x	y	z
x	10.319	0.482	0.305
y	0.482	7.670	0.123
z	0.305	0.123	6.800

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H9N (Butanenitrile, 2-methyl-)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)