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	-248.005877
Energy at 298.15K	-248.012872
Nuclear repulsion energy	199.080322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3076	4.49
2	A	3174	3051	5.91
3	A	3147	3024	17.41
4	A	3136	3014	18.41
5	A	3111	2990	0.34
6	A	3060	2941	22.34
7	A	3054	2935	9.71
8	A	2331	2240	10.77
9	A	1690	1624	14.18
10	A	1562	1502	9.89
11	A	1558	1497	9.94
12	A	1533	1474	10.19
13	A	1460	1403	4.66
14	A	1441	1386	1.27
15	A	1368	1315	0.35
16	A	1329	1277	0.25
17	A	1290	1240	0.75
18	A	1170	1125	1.58
19	A	1117	1073	5.57
20	A	1025	985	2.88
21	A	1018	979	5.42
22	A	975	938	3.37
23	A	875	841	5.37
24	A	832	799	11.80
25	A	805	774	42.25
26	A	705	678	1.43
27	A	628	604	6.46
28	A	426	409	0.07
29	A	404	389	0.78
30	A	245	235	0.54
31	A	219	211	2.70
32	A	158	152	3.39
33	A	51	49	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.729	-0.111	-0.085
N2	-2.430	-1.042	-0.005
C3	-0.881	1.023	-0.181
H4	-1.348	1.940	-0.531
C5	0.423	0.999	0.135
H6	0.996	1.918	0.026
C7	1.182	-0.209	0.601
H8	0.493	-1.047	0.759
H9	1.664	0.019	1.563
C10	2.270	-0.606	-0.426
H11	1.808	-0.871	-1.383
H12	2.968	0.223	-0.595
H13	2.839	-1.468	-0.062

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1680	1.4194	2.1329	2.4317	3.3996	2.9927	2.5550	3.7746	4.0440	3.8436	4.7368	4.7658
N2	1.1680		2.5874	3.2151	3.5107	4.5279	3.7561	3.0215	4.5107	4.7389	4.4599	5.5758	5.2869
C3	1.4194	2.5874		1.0868	1.3423	2.0899	2.5274	2.6567	3.2447	3.5554	3.5016	3.9532	4.4788
H4	2.1329	3.2151	1.0868		2.1137	2.4097	3.5077	3.7386	4.1411	4.4252	4.3114	4.6461	5.4194
C5	2.4317	3.5107	1.3423	2.1137		1.0888	1.5009	2.1400	2.1303	2.5099	2.7780	2.7589	3.4585
H6	3.3996	4.5279	2.0899	2.4097	1.0888		2.2119	3.0958	2.5329	2.8633	3.2287	2.6740	3.8566
C7	2.9927	3.7561	2.5274	3.5077	1.5009	2.2119		1.0960	1.0997	1.5479	2.1833	2.1925	2.1841
H8	2.5550	3.0215	2.6567	3.7386	2.1400	3.0958	1.0960		1.7758	2.1810	2.5199	3.0937	2.5211
H9	3.7746	4.5107	3.2447	4.1411	2.1303	2.5329	1.0997	1.7758		2.1712	3.0808	2.5292	2.4965
C10	4.0440	4.7389	3.5554	4.4252	2.5099	2.8633	1.5479	2.1810	2.1712		1.0950	1.0966	1.0956
H11	3.8436	4.4599	3.5016	4.3114	2.7780	3.2287	2.1833	2.5199	3.0808	1.0950		1.7788	1.7792
H12	4.7368	5.5758	3.9532	4.6461	2.7589	2.6740	2.1925	3.0937	2.5292	1.0966	1.7788		1.7773
H13	4.7658	5.2869	4.4788	5.4194	3.4585	3.8566	2.1841	2.5211	2.4965	1.0956	1.7792	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.023	C1	C3	C5	123.380
N2	C1	C3	179.807	C3	C5	H6	118.177
C3	C5	C7	125.384	H4	C3	C5	120.597
C5	C7	H8	110.009	C5	C7	H9	109.029
C5	C7	C10	110.811	H6	C5	C7	116.421
C7	C10	H11	110.218	C7	C10	H12	110.848
C7	C10	H13	110.247	H8	C7	H9	107.946
H8	C7	C10	109.980	H9	C7	C10	109.005
H11	C10	H12	108.507	H11	C10	H13	108.619
H12	C10	H13	108.337

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)

using model chemistry: B3PW91/3-21G

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	0.296
2	N	-0.501
3	C	-0.207
4	H	0.264
5	C	-0.118
6	H	0.232
7	C	-0.515
8	H	0.252
9	H	0.241
10	C	-0.611
11	H	0.229
12	H	0.212
13	H	0.224

	x	y	z	Total
	3.164	2.395	-0.049	3.968
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	197.097
(<r²>)^1/2	14.039

All results from a given calculation for C5H7N ((Z)-2-Pentenenitrile)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)