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	-250.785479
Energy at 298.15K	-250.794944
HF Energy	-250.785479
Nuclear repulsion energy	219.961006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3018	18.12
2	A	3117	3009	19.44
3	A	3106	2999	38.24
4	A	3097	2990	33.86
5	A	3072	2966	4.03
6	A	3049	2943	12.29
7	A	3041	2936	25.91
8	A	3034	2929	14.11
9	A	3022	2917	1.98
10	A	2354	2273	12.88
11	A	1515	1463	3.18
12	A	1510	1458	12.27
13	A	1505	1453	7.10
14	A	1500	1448	9.17
15	A	1493	1441	0.29
16	A	1424	1375	3.34
17	A	1418	1369	5.42
18	A	1387	1339	0.44
19	A	1350	1303	1.18
20	A	1327	1281	2.16
21	A	1290	1246	0.67
22	A	1188	1147	2.15
23	A	1134	1095	0.22
24	A	1122	1083	5.67
25	A	1039	1003	1.37
26	A	996	961	0.42
27	A	978	944	5.46
28	A	894	863	0.22
29	A	815	787	0.79
30	A	767	741	2.52
31	A	573	553	0.07
32	A	540	522	1.09
33	A	399	385	0.20
34	A	327	316	0.71
35	A	275	265	0.14
36	A	222	214	0.17
37	A	208	201	2.15
38	A	167	161	5.60
39	A	84	81	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.492	-0.329	0.120
N2	-2.543	-0.738	-0.112
C3	-0.124	1.657	-0.149
H4	-0.277	1.672	-1.228
H5	-0.901	2.262	0.317
H6	0.837	2.112	0.076
C7	2.350	-0.378	0.050
H8	2.531	-0.344	1.126
H9	3.020	-1.118	-0.386
H10	2.608	0.589	-0.374
C11	0.884	-0.758	-0.238
H12	0.723	-0.809	-1.315
H13	0.714	-1.754	0.174
C14	-0.187	0.197	0.374
H15	-0.038	0.216	1.458

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1522	2.4257	2.7008	2.6644	3.3732	3.8424	4.1463	4.6079	4.2302	2.4399	2.6823	2.6266	1.4290	2.0496
N2	1.1522		3.4044	3.4915	3.4469	4.4251	4.9090	5.2377	5.5828	5.3261	3.4291	3.4816	3.4237	2.5810	3.1068
C3	2.4257	3.4044		1.0901	1.0901	1.0864	3.2087	3.5600	4.1999	2.9416	2.6174	2.8558	3.5270	1.5520	2.1598
H4	2.7008	3.4915	1.0901		1.7681	1.7703	3.5681	4.1816	4.4000	3.1972	2.8685	2.6759	3.8320	2.1799	3.0647
H5	2.6644	3.4469	1.0901	1.7681		1.7608	4.1963	4.3846	5.2247	3.9487	3.5513	3.8384	4.3313	2.1859	2.4965
H6	3.3732	4.4251	1.0864	1.7703	1.7608		2.9136	3.1630	3.9264	2.3791	2.8872	3.2373	3.8696	2.1921	2.5039
C7	3.8424	4.9090	3.2087	3.5681	4.1963	2.9136		1.0916	1.0899	1.0870	1.5418	2.1668	2.1419	2.6216	2.8355
H8	4.1463	5.2377	3.5600	4.1816	4.3846	3.1630	1.0916		1.7678	1.7685	2.1781	3.0726	2.4894	2.8714	2.6505
H9	4.6079	5.5828	4.1999	4.4000	5.2247	3.9264	1.0899	1.7678		1.7567	2.1717	2.4966	2.4569	3.5489	3.8127
H10	4.2302	5.3261	2.9416	3.1972	3.9487	2.3791	1.0870	1.7685	1.7567		2.1925	2.5284	3.0630	2.9205	3.2407
C11	2.4399	3.4291	2.6174	2.8685	3.5513	2.8872	1.5418	2.1781	2.1717	2.1925		1.0903	1.0916	1.5598	2.1623
H12	2.6823	3.4816	2.8558	2.6759	3.8384	3.2373	2.1668	3.0726	2.4966	2.5284	1.0903		1.7637	2.1669	3.0534
H13	2.6266	3.4237	3.5270	3.8320	4.3313	3.8696	2.1419	2.4894	2.4569	3.0630	1.0916	1.7637		2.1585	2.4697
C14	1.4290	2.5810	1.5520	2.1799	2.1859	2.1921	2.6216	2.8714	3.5489	2.9205	1.5598	2.1669	2.1585		1.0942
H15	2.0496	3.1068	2.1598	3.0647	2.4965	2.5039	2.8355	2.6505	3.8127	3.2407	2.1623	3.0534	2.4697	1.0942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	108.848	C1	C14	C11	109.366
C1	C14	H15	107.908	N2	C1	C14	178.508
C3	C14	C11	114.519	C3	C14	H15	108.163
H4	C3	H5	108.383	H4	C3	H6	108.855
H4	C3	C14	109.954	H5	C3	H6	108.004
H5	C3	C14	110.429	H6	C3	C14	111.142
C7	C11	H12	109.618	C7	C11	H13	107.619
C7	C11	C14	115.394	H8	C7	H9	108.263
H8	C7	H10	108.536	H8	C7	C11	110.433
H9	C7	H10	107.603	H9	C7	C11	110.028
H10	C7	C11	111.864	C11	C14	H15	107.838
H12	C11	H13	107.864	H12	C11	C14	108.403
H13	C11	C14	107.689

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

using model chemistry: B3LYP/TZVP

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	-0.026
2	N	-0.101
3	C	-0.387
4	H	0.129
5	H	0.145
6	H	0.142
7	C	-0.366
8	H	0.114
9	H	0.137
10	H	0.122
11	C	-0.211
12	H	0.126
13	H	0.139
14	C	-0.124
15	H	0.161

	x	y	z	Total
	3.987	1.356	0.511	4.242
CHELPG
AIM
ESP

	x	y	z
x	11.245	0.517	0.255
y	0.517	8.726	0.105
z	0.255	0.105	7.666

<r²>	199.729
(<r²>)^1/2	14.133

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

using model chemistry: B3LYP/TZVP

States and conformations

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