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	-249.114418
Energy at 298.15K	-249.124253
Nuclear repulsion energy	221.149182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	2955	29.11
2	A	3240	2943	33.52
3	A	3230	2935	60.41
4	A	3219	2925	44.99
5	A	3199	2907	3.61
6	A	3179	2888	7.40
7	A	3174	2884	13.67
8	A	3166	2877	11.87
9	A	3159	2870	26.83
10	A	2574	2339	22.53
11	A	1628	1479	1.82
12	A	1626	1477	8.75
13	A	1617	1469	5.37
14	A	1613	1465	8.12
15	A	1607	1460	0.29
16	A	1544	1403	3.70
17	A	1543	1402	1.10
18	A	1509	1371	1.15
19	A	1467	1333	2.14
20	A	1434	1303	4.79
21	A	1393	1266	1.43
22	A	1288	1170	2.44
23	A	1228	1115	0.17
24	A	1208	1098	6.87
25	A	1108	1006	1.86
26	A	1066	968	0.18
27	A	1041	945	2.85
28	A	948	862	0.53
29	A	866	787	1.08
30	A	816	742	2.75
31	A	626	569	0.41
32	A	584	530	1.84
33	A	422	384	0.34
34	A	353	321	1.83
35	A	298	271	0.34
36	A	231	210	0.10
37	A	225	205	3.22
38	A	183	166	7.72
39	A	94	86	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	-0.313	0.111
N2	-2.559	-0.707	-0.083
C3	-0.063	1.649	-0.147
H4	-0.174	1.689	-1.224
H5	-0.837	2.262	0.295
H6	0.895	2.075	0.116
C7	2.313	-0.415	0.082
H8	2.456	-0.391	1.157
H9	2.980	-1.166	-0.322
H10	2.621	0.543	-0.318
C11	0.868	-0.751	-0.276
H12	0.740	-0.743	-1.353
H13	0.645	-1.759	0.054
C14	-0.160	0.204	0.355
H15	-0.026	0.197	1.431

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1272	2.4582	2.7584	2.6702	3.3971	3.8358	4.1135	4.6023	4.2519	2.4605	2.7285	2.6055	1.4760	2.0584
N2	1.1272		3.4332	3.5688	3.4529	4.4398	4.8839	5.1762	5.5638	5.3345	3.4336	3.5357	3.3755	2.6032	3.0865
C3	2.4582	3.4332		1.0831	1.0819	1.0809	3.1555	3.4944	4.1493	2.9084	2.5778	2.7966	3.4866	1.5330	2.1453
H4	2.7584	3.5688	1.0831		1.7537	1.7570	3.5095	4.1128	4.3491	3.1539	2.8181	2.6016	3.7676	2.1679	3.0496
H5	2.6702	3.4529	1.0819	1.7537		1.7511	4.1392	4.3160	5.1676	3.9106	3.5089	3.7726	4.2920	2.1672	2.4925
H6	3.3971	4.4398	1.0809	1.7570	1.7511		2.8658	3.0991	3.8791	2.3492	2.8535	3.1820	3.8427	2.1615	2.4709
C7	3.8358	4.8839	3.1555	3.5095	4.1392	2.8658		1.0850	1.0830	1.0826	1.5256	2.1541	2.1422	2.5641	2.7689
H8	4.1135	5.1762	3.4944	4.1128	4.3160	3.0991	1.0850		1.7502	1.7540	2.1687	3.0609	2.5233	2.8007	2.5658
H9	4.6023	5.5638	4.1493	4.3491	5.1676	3.8791	1.0830	1.7502		1.7460	2.1526	2.5019	2.4384	3.4926	3.7377
H10	4.2519	5.3345	2.9084	3.1539	3.9106	2.3492	1.0826	1.7540	1.7460		2.1789	2.5024	3.0563	2.8819	3.1922
C11	2.4605	3.4336	2.5778	2.8181	3.5089	2.8535	1.5256	2.1687	2.1526	2.1789		1.0849	1.0837	1.5388	2.1478
H12	2.7285	3.5357	2.7966	2.6016	3.7726	3.1820	2.1541	3.0609	2.5019	2.5024	1.0849		1.7381	2.1503	3.0369
H13	2.6055	3.3755	3.4866	3.7676	4.2920	3.8427	2.1422	2.5233	2.4384	3.0563	1.0837	1.7381		2.1428	2.4844
C14	1.4760	2.6032	1.5330	2.1679	2.1672	2.1615	2.5641	2.8007	3.4926	2.8819	1.5388	2.1503	2.1428		1.0849
H15	2.0584	3.0865	2.1453	3.0496	2.4925	2.4709	2.7689	2.5658	3.7377	3.1922	2.1478	3.0369	2.4844	1.0849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.544	C1	C14	C11	109.381
C1	C14	H15	105.976	N2	C1	C14	179.546
C3	C14	C11	114.104	C3	C14	H15	108.858
H4	C3	H5	108.196	H4	C3	H6	108.565
H4	C3	C14	110.744	H5	C3	H6	108.122
H5	C3	C14	110.763	H6	C3	C14	110.364
C7	C11	H12	110.069	C7	C11	H13	109.199
C7	C11	C14	113.591	H8	C7	H9	107.664
H8	C7	H10	108.035	H8	C7	C11	111.227
H9	C7	H10	107.464	H9	C7	C11	110.060
H10	C7	C11	112.208	C11	C14	H15	108.655
H12	C11	H13	106.545	H12	C11	C14	108.848
H13	C11	C14	108.336

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

using model chemistry: HF/6-311+G(3df,2p)

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	1.118
2	N	-1.222
3	C	-0.405
4	H	0.150
5	H	0.137
6	H	0.136
7	C	-0.408
8	H	0.132
9	H	0.124
10	H	0.133
11	C	-0.162
12	H	0.144
13	H	0.130
14	C	-0.154
15	H	0.148

	x	y	z	Total
	4.200	1.471	0.549	4.484
CHELPG
AIM
ESP

	x	y	z
x	10.800	0.414	0.196
y	0.414	8.667	0.080
z	0.196	0.080	7.622

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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