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	-247.650338
Energy at 298.15K	-247.660300
Nuclear repulsion energy	211.400705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	2952	37.68
2	A'	3226	2922	22.36
3	A'	3218	2914	6.41
4	A'	3198	2896	8.13
5	A'	3195	2894	31.05
6	A'	2586	2342	8.09
7	A'	1676	1517	8.66
8	A'	1663	1506	4.59
9	A'	1654	1498	0.79
10	A'	1641	1486	4.63
11	A'	1578	1429	6.14
12	A'	1520	1377	0.42
13	A'	1504	1362	4.10
14	A'	1436	1301	1.40
15	A'	1227	1111	9.13
16	A'	1089	987	0.08
17	A'	1049	950	0.54
18	A'	1008	913	0.34
19	A'	941	852	7.16
20	A'	632	572	2.31
21	A'	410	371	1.00
22	A'	326	295	1.41
23	A'	145	132	5.09
24	A"	3279	2969	47.02
25	A"	3260	2952	25.06
26	A"	3248	2942	0.90
27	A"	3221	2917	2.80
28	A"	1673	1515	9.30
29	A"	1474	1335	0.10
30	A"	1464	1326	0.46
31	A"	1386	1255	0.01
32	A"	1277	1157	0.18
33	A"	1047	948	1.02
34	A"	881	798	0.09
35	A"	801	725	6.11
36	A"	492	446	0.04
37	A"	258	234	0.11
38	A"	123	112	0.35
39	A"	98	89	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.449	0.928	0.000
C3	1.498	2.468	0.000
C4	-0.040	-1.140	0.000
N5	-2.480	-2.036	0.000
C6	-1.408	-1.648	0.000
H7	2.523	2.821	0.000
H8	-0.522	0.777	0.875
H9	-0.522	0.777	-0.875
H10	1.967	0.549	0.875
H11	1.967	0.549	-0.875
H12	1.003	2.866	-0.879
H13	1.003	2.866	0.879
H14	0.473	-1.521	-0.876
H15	0.473	-1.521	0.876

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5391	2.5473	1.5482	3.4819	2.4923	3.4912	1.0838	1.0838	2.1578	2.1578	2.7966	2.7966	2.1703	2.1703
C2	1.5391		1.5407	2.5477	4.9213	3.8471	2.1765	2.1613	2.1613	1.0857	1.0857	2.1741	2.1741	2.7777	2.7777
C3	2.5473	1.5407		3.9219	6.0095	5.0391	1.0839	2.7761	2.7761	2.1608	2.1608	1.0845	1.0845	4.2104	4.2104
C4	1.5482	2.5477	3.9219		2.5997	1.4601	4.7175	2.1616	2.1616	2.7649	2.7649	4.2316	4.2316	1.0842	1.0842
N5	3.4819	4.9213	6.0095	2.5997		1.1396	6.9729	3.5376	3.5376	5.2178	5.2178	6.0774	6.0774	3.1229	3.1229
C6	2.4923	3.8471	5.0391	1.4601	1.1396		5.9523	2.7266	2.7266	4.1216	4.1216	5.1929	5.1929	2.0792	2.0792
H7	3.4912	2.1765	1.0839	4.7175	6.9729	5.9523		3.7703	3.7703	2.4974	2.4974	1.7566	1.7566	4.8804	4.8804
H8	1.0838	2.1613	2.7761	2.1616	3.5376	2.7266	3.7703		1.7510	2.4995	3.0515	3.1252	2.5864	3.0554	2.5034
H9	1.0838	2.1613	2.7761	2.1616	3.5376	2.7266	3.7703	1.7510		3.0515	2.4995	2.5864	3.1252	2.5034	3.0554
H10	2.1578	1.0857	2.1608	2.7649	5.2178	4.1216	2.4974	2.4995	3.0515		1.7499	3.0620	2.5101	3.0955	2.5525
H11	2.1578	1.0857	2.1608	2.7649	5.2178	4.1216	2.4974	3.0515	2.4995	1.7499		2.5101	3.0620	2.5525	3.0955
H12	2.7966	2.1741	1.0845	4.2316	6.0774	5.1929	1.7566	3.1252	2.5864	3.0620	2.5101		1.7576	4.4185	4.7543
H13	2.7966	2.1741	1.0845	4.2316	6.0774	5.1929	1.7566	2.5864	3.1252	2.5101	3.0620	1.7576		4.7543	4.4185
H14	2.1703	2.7777	4.2104	1.0842	3.1229	2.0792	4.8804	3.0554	2.5034	3.0955	2.5525	4.4185	4.7543		1.7526
H15	2.1703	2.7777	4.2104	1.0842	3.1229	2.0792	4.8804	2.5034	3.0554	2.5525	3.0955	4.7543	4.4185	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.607	C1	C2	H10	109.370
C1	C2	H11	109.370	C1	C4	C6	111.850
C1	C4	H14	109.810	C1	C4	H15	109.810
C2	C1	C4	111.221	C2	C1	H8	109.753
C2	C1	H9	109.753	C2	C3	H7	110.850
C2	C3	H12	110.618	C2	C3	H13	110.618
C3	C2	H10	109.503	C3	C2	H11	109.503
C4	C1	H8	109.144	C4	C1	H9	109.144
C4	C6	N5	179.519	C6	C4	H14	108.712
C6	C4	H15	108.712	H7	C3	H12	108.205
H7	C3	H13	108.205	H8	C1	H9	107.754
H10	C2	H11	107.391	H12	C3	H13	108.248
H14	C4	H15	107.850

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.389	0.097	0.109
2	C	-0.432	0.160	0.077
3	C	-0.585	-0.225	-0.457
4	C	-0.457	-0.124	-0.526
5	N	-0.517	-0.507	-0.529
6	C	0.340	0.377	0.528
7	H	0.208	0.058	0.128
8	H	0.230	-0.006	0.027
9	H	0.230	-0.006	0.027
10	H	0.211	-0.031	0.022
11	H	0.211	-0.031	0.022
12	H	0.205	0.049	0.117
13	H	0.205	0.049	0.117
14	H	0.270	0.068	0.170
15	H	0.270	0.068	0.170

	x	y	z	Total
	3.784	1.792	0.000	4.187
CHELPG	3.901	1.890	0.000	4.335
AIM
ESP	3.785	1.780	0.000	4.183

	x	y	z
x	8.504	1.487	0.000
y	1.487	7.547	0.000
z	0.000	0.000	6.072

<r²>	257.786
(<r²>)^1/2	16.056

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)