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	-247.513268
Energy at 298.15K	-247.522328
Nuclear repulsion energy	217.051978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3524	3111	0.03
2	A	3520	3109	0.07
3	A	3517	3106	0.96
4	A	3512	3101	0.52
5	A	3481	3074	0.18
6	A	3375	2981	0.76
7	A	3369	2975	0.59
8	A	3347	2956	0.32
9	A	3342	2951	0.98
10	A	2419	2136	9.55
11	A	1691	1493	2.35
12	A	1685	1488	4.22
13	A	1676	1480	3.55
14	A	1672	1477	7.60
15	A	1659	1465	0.60
16	A	1575	1391	0.53
17	A	1563	1380	1.41
18	A	1508	1331	1.36
19	A	1457	1286	1.80
20	A	1409	1245	5.04
21	A	1385	1223	2.98
22	A	1284	1133	2.51
23	A	1239	1094	0.39
24	A	1200	1059	6.68
25	A	1142	1008	2.67
26	A	1079	953	0.89
27	A	1055	932	7.16
28	A	968	855	0.19
29	A	869	768	1.43
30	A	824	727	4.87
31	A	567	501	0.27
32	A	545	481	1.49
33	A	405	358	0.35
34	A	323	286	0.36
35	A	270	239	0.20
36	A	213	189	0.17
37	A	204	180	1.08
38	A	165	145	3.16
39	A	76	67	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.548	-0.290	0.119
N2	-2.654	-0.684	-0.088
C3	-0.008	1.662	-0.154
H4	-0.139	1.697	-1.243
H5	-0.759	2.313	0.313
H6	0.990	2.046	0.094
C7	2.334	-0.439	0.085
H8	2.471	-0.443	1.175
H9	3.013	-1.185	-0.350
H10	2.622	0.548	-0.298
C11	0.875	-0.778	-0.284
H12	0.748	-0.754	-1.378
H13	0.640	-1.799	0.053
C14	-0.154	0.205	0.366
H15	0.003	0.202	1.462

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1927	2.5015	2.7909	2.7262	3.4488	3.8856	4.1586	4.6713	4.2735	2.5041	2.7800	2.6590	1.4994	2.1094
N2	1.1927		3.5377	3.6514	3.5684	4.5568	4.9980	5.2846	5.6952	5.4222	3.5358	3.6397	3.4808	2.6920	3.2010
C3	2.5015	3.5377		1.0977	1.0977	1.0970	3.1558	3.5133	4.1555	2.8593	2.5980	2.8117	3.5277	1.5545	2.1782
H4	2.7909	3.6514	1.0977		1.7843	1.7845	3.5283	4.1524	4.3636	3.1365	2.8416	2.6103	3.8098	2.1948	3.0942
H5	2.7262	3.5684	1.0977	1.7843		1.7824	4.1464	4.3324	5.1862	3.8618	3.5461	3.8119	4.3509	2.1937	2.5212
H6	3.4488	4.5568	1.0970	1.7845	1.7824		2.8252	3.0911	3.8373	2.2491	2.8508	3.1716	3.8608	2.1843	2.4989
C7	3.8856	4.9980	3.1558	3.5283	4.1464	2.8252		1.0981	1.0979	1.0972	1.5435	2.1804	2.1732	2.5857	2.7823
H8	4.1586	5.2846	3.5133	4.1524	4.3324	3.0911	1.0981		1.7798	1.7811	2.1886	3.0950	2.5401	2.8226	2.5672
H9	4.6713	5.6952	4.1555	4.3636	5.1862	3.8373	1.0979	1.7798		1.7776	2.1774	2.5237	2.4839	3.5314	3.7764
H10	4.2735	5.4222	2.8593	3.1365	3.8618	2.2491	1.0972	1.7811	1.7776		2.1934	2.5241	3.0922	2.8745	3.1738
C11	2.5041	3.5358	2.5980	2.8416	3.5461	2.8508	1.5435	2.1886	2.1774	2.1934		1.1009	1.1011	1.5638	2.1832
H12	2.7800	3.6397	2.8117	2.6103	3.8119	3.1716	2.1804	3.0950	2.5237	2.5241	1.1009		1.7754	2.1843	3.0868
H13	2.6590	3.4808	3.5277	3.8098	4.3509	3.8608	2.1732	2.5401	2.4839	3.0922	1.1011	1.7754		2.1778	2.5282
C14	1.4994	2.6920	1.5545	2.1948	2.1937	2.1843	2.5857	2.8226	3.5314	2.8745	1.5638	2.1843	2.1778		1.1072
H15	2.1094	3.2010	2.1782	3.0942	2.5212	2.4989	2.7823	2.5672	3.7764	3.1738	2.1832	3.0868	2.5282	1.1072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.976	C1	C14	C11	109.646
C1	C14	H15	107.083	N2	C1	C14	179.473
C3	C14	C11	112.846	C3	C14	H15	108.674
H4	C3	H5	108.733	H4	C3	H6	108.797
H4	C3	C14	110.513	H5	C3	H6	108.605
H5	C3	C14	110.418	H6	C3	C14	109.728
C7	C11	H12	109.956	C7	C11	H13	109.388
C7	C11	C14	112.642	H8	C7	H9	108.284
H8	C7	H10	108.452	H8	C7	C11	110.766
H9	C7	H10	108.153	H9	C7	C11	109.897
H10	C7	C11	111.199	C11	C14	H15	108.434
H12	C11	H13	107.469	H12	C11	C14	108.870
H13	C11	C14	108.370

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

using model chemistry: B1B95/STO-3G

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	0.057
2	N	-0.195
3	C	-0.223
4	H	0.088
5	H	0.090
6	H	0.086
7	C	-0.228
8	H	0.078
9	H	0.083
10	H	0.079
11	C	-0.130
12	H	0.083
13	H	0.085
14	C	-0.055
15	H	0.102

	x	y	z	Total
	3.080	1.022	0.403	3.270
CHELPG
AIM
ESP

	x	y	z
x	5.719	0.452	0.212
y	0.452	3.947	0.083
z	0.212	0.083	3.453

<r²>	201.739
(<r²>)^1/2	14.203

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

using model chemistry: B1B95/STO-3G

States and conformations

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