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	-250.351064
Energy at 298.15K	-250.360347
Nuclear repulsion energy	218.516926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3044	15.03
2	A	3081	3037	16.36
3	A	3070	3026	28.60
4	A	3062	3018	32.94
5	A	3029	2986	6.01
6	A	3002	2959	13.58
7	A	2991	2948	29.95
8	A	2987	2944	8.21
9	A	2958	2916	5.00
10	A	2275	2242	9.08
11	A	1493	1472	3.65
12	A	1485	1464	9.00
13	A	1481	1460	6.68
14	A	1475	1454	9.53
15	A	1465	1444	0.23
16	A	1392	1372	2.45
17	A	1384	1364	5.66
18	A	1346	1327	0.45
19	A	1314	1295	1.30
20	A	1287	1268	2.73
21	A	1253	1235	1.48
22	A	1158	1142	2.50
23	A	1113	1098	0.18
24	A	1092	1076	5.97
25	A	1034	1019	1.13
26	A	977	964	2.08
27	A	955	941	6.19
28	A	885	872	0.88
29	A	797	785	0.69
30	A	752	741	3.96
31	A	551	543	0.14
32	A	525	518	1.02
33	A	388	382	0.26
34	A	318	314	0.47
35	A	276	272	0.09
36	A	222	219	0.14
37	A	201	198	2.02
38	A	158	155	4.85
39	A	82	81	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.526	-0.297	0.119
N2	-2.610	-0.699	-0.088
C3	-0.037	1.657	-0.150
H4	-0.161	1.698	-1.245
H5	-0.802	2.303	0.308
H6	0.954	2.064	0.105
C7	2.323	-0.426	0.080
H8	2.474	-0.407	1.174
H9	3.007	-1.183	-0.337
H10	2.631	0.553	-0.322
C11	0.871	-0.767	-0.275
H12	0.733	-0.763	-1.372
H13	0.638	-1.792	0.064
C14	-0.164	0.204	0.357
H15	-0.010	0.200	1.455

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1740	2.4715	2.7760	2.7059	3.4247	3.8513	4.1391	4.6421	4.2665	2.4749	2.7470	2.6313	1.4713	2.0817
N2	1.1740		3.4889	3.6167	3.5264	4.5137	4.9429	5.2468	5.6438	5.3936	3.4869	3.5819	3.4307	2.6452	3.1546
C3	2.4715	3.4889		1.1029	1.1016	1.1016	3.1558	3.5096	4.1675	2.8923	2.5915	2.8177	3.5209	1.5443	2.1677
H4	2.7760	3.6167	1.1029		1.7856	1.7892	3.5269	4.1509	4.3780	3.1561	2.8437	2.6216	3.8128	2.1912	3.0918
H5	2.7059	3.5264	1.1016	1.7856		1.7845	4.1554	4.3395	5.2044	3.9048	3.5452	3.8183	4.3483	2.1953	2.5236
H6	3.4247	4.5137	1.1016	1.7892	1.7845		2.8414	3.0915	3.8671	2.2968	2.8577	3.1968	3.8693	2.1850	2.4952
C7	3.8513	4.9429	3.1558	3.5269	4.1554	2.8414		1.1048	1.1028	1.1030	1.5324	2.1786	2.1686	2.5796	2.7789
H8	4.1391	5.2468	3.5096	4.1509	4.3395	3.0915	1.1048		1.7810	1.7844	2.1908	3.1048	2.5541	2.8282	2.5724
H9	4.6421	5.6438	4.1675	4.3780	5.2044	3.8671	1.1028	1.7810		1.7769	2.1772	2.5334	2.4790	3.5299	3.7722
H10	4.2665	5.3936	2.8923	3.1561	3.9048	2.2968	1.1030	1.7844	1.7769		2.2008	2.5369	3.1021	2.8972	3.2025
C11	2.4749	3.4869	2.5915	2.8437	3.5452	2.8577	1.5324	2.1908	2.1772	2.2008		1.1056	1.1045	1.5533	2.1690
H12	2.7470	3.5819	2.8177	2.6216	3.8183	3.1968	2.1786	3.1048	2.5334	2.5369	1.1056		1.7695	2.1742	3.0775
H13	2.6313	3.4307	3.5209	3.8128	4.3483	3.8693	2.1686	2.5541	2.4790	3.1021	1.1045	1.7695		2.1707	2.5147
C14	1.4713	2.6452	1.5443	2.1912	2.1953	2.1850	2.5796	2.8282	3.5299	2.8972	1.5533	2.1742	2.1707		1.1089
H15	2.0817	3.1546	2.1677	3.0918	2.5236	2.4952	2.7789	2.5724	3.7722	3.2025	2.1690	3.0775	2.5147	1.1089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.065	C1	C14	C11	109.794
C1	C14	H15	106.727	N2	C1	C14	179.136
C3	C14	C11	113.574	C3	C14	H15	108.461
H4	C3	H5	108.185	H4	C3	H6	108.502
H4	C3	C14	110.626	H5	C3	H6	108.188
H5	C3	C14	111.032	H6	C3	C14	110.222
C7	C11	H12	110.299	C7	C11	H13	109.587
C7	C11	C14	113.436	H8	C7	H9	107.563
H8	C7	H10	107.850	H8	C7	C11	111.315
H9	C7	H10	107.329	H9	C7	C11	110.356
H10	C7	C11	112.223	C11	C14	H15	107.962
H12	C11	H13	106.385	H12	C11	C14	108.539
H13	C11	C14	108.335

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

using model chemistry: PBEPBE/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	0.359
2	N	-0.474
3	C	-0.487
4	H	0.179
5	H	0.183
6	H	0.174
7	C	-0.494
8	H	0.163
9	H	0.172
10	H	0.167
11	C	-0.283
12	H	0.169
13	H	0.174
14	C	-0.195
15	H	0.192

	x	y	z	Total
	3.777	1.270	0.475	4.013
CHELPG
AIM
ESP

	x	y	z
x	10.522	0.522	0.266
y	0.522	7.872	0.118
z	0.266	0.118	6.837

<r²>	200.820
(<r²>)^1/2	14.171

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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