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	-247.968544
Energy at 298.15K	-247.975150
Nuclear repulsion energy	194.064224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3042	14.45
2	A	3087	3025	21.43
3	A	3065	3003	4.69
4	A	3045	2984	10.76
5	A	3014	2953	1.23
6	A	2975	2915	17.62
7	A	2959	2899	4.95
8	A	2283	2237	12.84
9	A	1746	1710	2.04
10	A	1470	1440	17.12
11	A	1458	1429	14.98
12	A	1434	1404	22.01
13	A	1402	1374	13.45
14	A	1333	1306	1.90
15	A	1305	1278	1.21
16	A	1282	1256	0.55
17	A	1207	1183	0.80
18	A	1141	1118	0.34
19	A	1111	1088	5.34
20	A	1059	1037	0.97
21	A	974	954	41.44
22	A	965	946	8.89
23	A	951	932	14.10
24	A	906	888	0.23
25	A	771	756	0.69
26	A	564	552	1.56
27	A	456	447	0.34
28	A	375	367	0.12
29	A	289	283	0.92
30	A	263	257	5.53
31	A	210	206	1.84
32	A	135	132	3.36
33	A	70	69	1.78

Atom	x (Å)	y (Å)	z (Å)
H1	3.615	0.268	0.119
H2	3.094	-1.123	-0.846
H3	2.719	-1.066	0.900
C4	2.790	-0.456	-0.017
H5	1.483	0.859	-1.220
C6	1.508	0.227	-0.317
H7	0.392	-0.505	1.323
C8	0.398	0.128	0.424
C9	-0.878	0.847	0.105
N10	-2.902	-0.803	-0.171
C11	-2.004	-0.050	-0.054
H12	-0.750	1.442	-0.822
H13	-1.125	1.577	0.905

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7711	1.7872	1.1065	2.5861	2.1520	3.5262	3.2341	4.5298	6.6106	5.6311	4.6169	4.9794
H2	1.7711		1.7866	1.1065	2.5817	2.1491	3.5195	3.2319	4.5347	6.0425	5.2702	4.6217	5.3061
H3	1.7872	1.7866		1.1036	3.1186	2.1489	2.4301	2.6524	4.1504	5.7274	4.9243	4.6137	4.6640
C4	1.1065	1.1065	1.1036		2.2100	1.4830	2.7469	2.5007	3.8940	5.7041	4.8114	4.0964	4.5060
H5	2.5861	2.5817	3.1186	2.2100		1.1022	3.0842	2.1001	2.7064	4.8046	3.7872	2.3416	3.4393
C6	2.1520	2.1491	2.1489	1.4830	1.1022		2.1140	1.3377	2.5008	4.5308	3.5330	2.6135	3.2010
H7	3.5262	3.5195	2.4301	2.7469	3.0842	2.1140		1.0994	2.2191	3.6290	2.8012	3.1135	2.6091
C8	3.2341	3.2319	2.6524	2.5007	2.1001	1.3377	1.0994		1.4992	3.4802	2.4564	2.1441	2.1564
C9	4.5298	4.5347	4.1504	3.8940	2.7064	2.5008	2.2191	1.4992		2.6265	1.4495	1.1083	1.1106
N10	6.6106	6.0425	5.7274	5.7041	4.8046	4.5308	3.6290	3.4802	2.6265		1.1772	3.1772	3.1592
C11	5.6311	5.2702	4.9243	4.8114	3.7872	3.5330	2.8012	2.4564	1.4495	1.1772		2.0950	2.0837
H12	4.6169	4.6217	4.6137	4.0964	2.3416	2.6135	3.1135	2.1441	1.1083	3.1772	2.0950		1.7724
H13	4.9794	5.3061	4.6640	4.5060	3.4393	3.2010	2.6091	2.1564	1.1106	3.1592	2.0837	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.323	H1	C4	H3	107.929
H1	C4	C6	111.592	H2	C4	H3	107.880
H2	C4	C6	111.359	H3	C4	C6	111.517
C4	C6	H5	116.715	C4	C6	C8	124.810
H5	C6	C8	118.475	C6	C8	H7	120.004
C6	C8	C9	123.549	H7	C8	C9	116.446
C8	C9	C11	112.814	C8	C9	H12	109.719
C8	C9	H13	110.552	C9	C11	N10	178.420
C11	C9	H12	109.260	C11	C9	H13	108.231
H12	C9	H13	106.027

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

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	H	0.187
2	H	0.191
3	H	0.180
4	C	-0.572
5	H	0.148
6	C	-0.091
7	H	0.163
8	C	-0.068
9	C	-0.477
10	N	-0.242
11	C	0.126
12	H	0.223
13	H	0.233

	x	y	z	Total
	3.685	2.237	0.325	4.324
CHELPG
AIM
ESP

	x	y	z
x	11.799	0.546	-0.844
y	0.546	6.646	-0.448
z	-0.844	-0.448	6.356

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)